Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproje ct\Isomer1.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 8.44877 5.26834 -4.06015 Al 6.90558 3.72515 -4.06015 Br 8.44883 3.72515 -4.06015 Br 6.90554 5.26833 -4.06042 Cl 9.3624 6.18279 -2.23076 Cl 9.36276 6.18198 -5.88976 Cl 5.9921 2.81105 -2.23051 Cl 5.99144 2.81076 -5.88931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0022 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.093 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0706 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0802 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0724 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.5196 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0016 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0671 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0856 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.0925 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0826 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5109 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9985 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5393 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -116.5456 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -116.5508 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 116.544 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -116.547 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.5601 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 116.5243 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -116.5628 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.448770 5.268338 -4.060151 2 13 0 6.905584 3.725148 -4.060151 3 35 0 8.448831 3.725148 -4.060151 4 35 0 6.905541 5.268335 -4.060421 5 17 0 9.362400 6.182786 -2.230762 6 17 0 9.362763 6.181984 -5.889759 7 17 0 5.992098 2.811049 -2.230515 8 17 0 5.991438 2.810762 -5.889314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Br 1.543190 1.543247 0.000000 4 Br 1.543229 1.543187 2.182469 0.000000 5 Cl 2.240000 3.927162 3.197070 3.196879 0.000000 6 Cl 2.240000 3.926989 3.196683 3.196744 3.658997 7 Cl 3.926967 2.240000 3.196667 3.197059 4.767341 8 Cl 3.927339 2.240000 3.196985 3.196888 6.009903 6 7 8 6 Cl 0.000000 7 Cl 6.009547 0.000000 8 Cl 4.767700 3.658799 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 -1.091226 0.000017 -0.000083 2 13 0 1.091172 0.000045 0.000146 3 35 0 0.000047 -0.000022 -1.091211 4 35 0 -0.000111 -0.000185 1.091258 5 17 0 -2.383896 1.829390 0.000268 6 17 0 -2.383538 -1.829608 -0.000376 7 17 0 2.383445 1.829698 -0.000241 8 17 0 2.384162 -1.829101 0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2276.6111903656 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7467.61307306 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.05787-483.05749-101.53957-101.53956-101.53956 Alpha occ. eigenvalues -- -101.53956 -62.03873 -62.03534 -56.55066 -56.54992 Alpha occ. eigenvalues -- -56.54945 -56.54880 -56.54666 -56.54614 -56.17666 Alpha occ. eigenvalues -- -56.17666 -9.45673 -9.45672 -9.45672 -9.45671 Alpha occ. eigenvalues -- -8.77893 -8.77791 -7.21710 -7.21709 -7.21708 Alpha occ. eigenvalues -- -7.21707 -7.21260 -7.21260 -7.21259 -7.21258 Alpha occ. eigenvalues -- -7.21258 -7.21257 -7.21256 -7.21255 -6.72770 Alpha occ. eigenvalues -- -6.72737 -6.72662 -6.72661 -6.71110 -6.71105 Alpha occ. eigenvalues -- -4.35193 -4.35085 -2.92663 -2.92300 -2.92099 Alpha occ. eigenvalues -- -2.91602 -2.88115 -2.88014 -2.84735 -2.84531 Alpha occ. eigenvalues -- -2.83566 -2.83505 -2.83395 -2.83249 -2.83201 Alpha occ. eigenvalues -- -2.83194 -2.82739 -2.82636 -1.18295 -0.96843 Alpha occ. eigenvalues -- -0.82291 -0.81511 -0.81160 -0.80846 -0.64719 Alpha occ. eigenvalues -- -0.64539 -0.63793 -0.57703 -0.48765 -0.42418 Alpha occ. eigenvalues -- -0.40218 -0.39129 -0.38882 -0.36350 -0.34811 Alpha occ. eigenvalues -- -0.34193 -0.33741 -0.33345 -0.33141 -0.32359 Alpha occ. eigenvalues -- -0.32053 -0.32003 Alpha virt. eigenvalues -- -0.05807 -0.01612 -0.00494 0.00855 0.01038 Alpha virt. eigenvalues -- 0.01965 0.04654 0.05273 0.07147 0.08349 Alpha virt. eigenvalues -- 0.10061 0.12354 0.13853 0.14249 0.17512 Alpha virt. eigenvalues -- 0.20803 0.23253 0.24455 0.25272 0.26422 Alpha virt. eigenvalues -- 0.27440 0.32006 0.32485 0.33682 0.37949 Alpha virt. eigenvalues -- 0.39053 0.39314 0.41617 0.41948 0.42979 Alpha virt. eigenvalues -- 0.46787 0.51477 0.51871 0.52560 0.54109 Alpha virt. eigenvalues -- 0.54706 0.56834 0.57155 0.58143 0.59328 Alpha virt. eigenvalues -- 0.60334 0.61164 0.62831 0.64616 0.65294 Alpha virt. eigenvalues -- 0.65760 0.65945 0.66905 0.66942 0.70545 Alpha virt. eigenvalues -- 0.70942 0.76900 0.79480 0.86432 0.86886 Alpha virt. eigenvalues -- 0.87046 0.87359 0.87685 0.87730 0.89075 Alpha virt. eigenvalues -- 0.89615 0.92139 0.92347 0.92495 0.96825 Alpha virt. eigenvalues -- 0.97285 0.98213 0.99011 0.99827 1.05894 Alpha virt. eigenvalues -- 1.07464 1.08666 1.15863 1.17879 1.21993 Alpha virt. eigenvalues -- 1.23257 1.32216 1.46444 1.59935 1.60556 Alpha virt. eigenvalues -- 1.87696 1.89416 1.94352 2.20658 4.26651 Alpha virt. eigenvalues -- 4.28319 4.29230 4.30118 8.65119 8.91116 Alpha virt. eigenvalues -- 78.79648 82.30667 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.05787-483.05749-101.53957-101.53956-101.53956 1 1 Al 1S 0.00006 0.00000 0.00000 0.00000 0.00000 2 2S 0.00078 0.00001 0.00000 0.00001 0.00000 3 2PX -0.00015 0.00000 0.00001 0.00000 0.00001 4 2PY 0.00000 0.00000 -0.00001 0.00000 0.00001 5 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 6 3S 0.00788 0.00009 0.00019 0.00000 0.00018 7 3PX 0.00363 0.00004 0.00001 0.00003 0.00001 8 3PY 0.00000 0.00000 0.00007 0.00001 -0.00008 9 3PZ 0.00001 -0.00118 0.00000 0.00000 0.00000 10 4S 0.00315 0.00004 0.00011 -0.00044 0.00009 11 4PX 0.00177 0.00002 0.00025 -0.00020 0.00024 12 4PY 0.00000 0.00000 -0.00021 -0.00009 0.00022 13 4PZ 0.00002 -0.00135 0.00000 0.00000 0.00000 14 5XX 0.00022 0.00000 -0.00003 0.00002 -0.00003 15 5YY -0.00096 -0.00001 0.00002 0.00001 0.00002 16 5ZZ -0.00069 -0.00001 -0.00004 0.00001 -0.00003 17 5XY 0.00000 0.00000 -0.00004 0.00000 0.00004 18 5XZ 0.00001 -0.00062 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00006 0.00000 0.00000 0.00000 0.00000 21 2S 0.00078 0.00001 0.00001 0.00000 0.00001 22 2PX 0.00015 0.00000 0.00000 -0.00001 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 24 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 25 3S 0.00788 0.00009 0.00001 0.00019 0.00002 26 3PX -0.00363 -0.00004 -0.00003 0.00000 -0.00003 27 3PY 0.00000 0.00000 -0.00001 -0.00007 0.00001 28 3PZ 0.00001 -0.00118 0.00000 0.00000 0.00000 29 4S 0.00314 0.00003 -0.00043 0.00013 -0.00041 30 4PX -0.00177 -0.00002 0.00019 -0.00026 0.00017 31 4PY 0.00000 0.00000 0.00008 0.00021 -0.00008 32 4PZ 0.00002 -0.00135 0.00000 0.00000 0.00000 33 5XX 0.00022 0.00000 0.00002 -0.00003 0.00002 34 5YY -0.00096 -0.00001 0.00001 0.00002 0.00001 35 5ZZ -0.00069 -0.00001 0.00001 -0.00004 0.00001 36 5XY 0.00000 0.00000 0.00000 -0.00004 0.00000 37 5XZ -0.00001 0.00062 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Br 1S 0.69526 0.71188 0.00000 0.00000 0.00000 40 2S 0.02371 0.02368 -0.00001 -0.00001 -0.00001 41 3S -0.03398 -0.03285 0.00004 0.00004 0.00004 42 4S -0.03427 -0.03326 0.00002 0.00002 0.00002 43 5S -0.01455 -0.01622 0.00001 0.00001 0.00001 44 6S -0.03616 -0.02598 0.00012 0.00011 0.00012 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PZ -0.00003 0.00001 0.00000 0.00000 0.00000 48 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 8PZ 0.00013 -0.00002 0.00000 0.00000 0.00000 51 9PX 0.00000 0.00000 -0.00001 0.00001 -0.00001 52 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 53 9PZ -0.00075 -0.00013 0.00000 0.00000 0.00000 54 10PX 0.00000 0.00000 0.00007 -0.00007 0.00006 55 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 10PZ -0.00378 -0.00146 -0.00005 -0.00004 -0.00005 57 11XX 0.03318 0.03189 -0.00004 -0.00004 -0.00004 58 11YY 0.03318 0.03188 -0.00004 -0.00004 -0.00004 59 11ZZ 0.03318 0.03191 -0.00004 -0.00004 -0.00004 60 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XX 0.01170 0.00981 -0.00006 -0.00005 -0.00006 64 12YY 0.01218 0.01026 -0.00005 -0.00005 -0.00005 65 12ZZ 0.01062 0.01022 -0.00005 -0.00004 -0.00005 66 12XY 0.00000 0.00000 0.00002 0.00002 -0.00002 67 12XZ 0.00000 0.00000 0.00002 -0.00002 0.00002 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Br 1S 0.71198 -0.69515 0.00000 0.00000 0.00000 70 2S 0.02426 -0.02311 -0.00001 -0.00001 -0.00001 71 3S -0.03475 0.03203 0.00004 0.00004 0.00004 72 4S -0.03506 0.03243 0.00002 0.00002 0.00002 73 5S -0.01493 0.01587 0.00001 0.00001 0.00001 74 6S -0.03676 0.02511 0.00012 0.00011 0.00012 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 7PZ 0.00003 0.00001 0.00000 0.00000 0.00000 78 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PZ -0.00013 -0.00003 0.00000 0.00000 0.00000 81 9PX 0.00000 0.00000 -0.00001 0.00001 -0.00001 82 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 83 9PZ 0.00075 -0.00011 0.00000 0.00000 0.00000 84 10PX 0.00000 0.00000 0.00007 -0.00007 0.00006 85 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 10PZ 0.00382 -0.00137 0.00005 0.00004 0.00005 87 11XX 0.03393 -0.03109 -0.00004 -0.00004 -0.00004 88 11YY 0.03393 -0.03108 -0.00004 -0.00004 -0.00004 89 11ZZ 0.03393 -0.03111 -0.00004 -0.00004 -0.00004 90 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 11YZ 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5S 1.33334 74 6S 0.00721 75 7PX 1.99619 76 7PY 1.99728 77 7PZ 1.99615 78 8PX 1.99298 79 8PY 1.99375 80 8PZ 1.99345 81 9PX 1.16812 82 9PY 1.11318 83 9PZ 1.20892 84 10PX 0.44276 85 10PY 0.48644 86 10PZ 0.47076 87 11XX 1.05770 88 11YY 1.06166 89 11ZZ 1.05935 90 11XY 1.98855 91 11XZ 1.98547 92 11YZ 1.98898 93 12XX 0.16420 94 12YY 0.11247 95 12ZZ 0.15937 96 12XY 0.03016 97 12XZ 0.03657 98 12YZ 0.04813 99 5 Cl 1S 1.99865 100 2S 1.98851 101 2PX 1.99105 102 2PY 1.99055 103 2PZ 1.99176 104 3S 1.45569 105 3PX 1.21019 106 3PY 1.15774 107 3PZ 1.25818 108 4S 0.55765 109 4PX 0.55534 110 4PY 0.49641 111 4PZ 0.66143 112 5XX -0.01494 113 5YY -0.00924 114 5ZZ -0.02022 115 5XY 0.00416 116 5XZ 0.00069 117 5YZ 0.00088 118 6 Cl 1S 1.99865 119 2S 1.98851 120 2PX 1.99105 121 2PY 1.99055 122 2PZ 1.99176 123 3S 1.45568 124 3PX 1.21023 125 3PY 1.15770 126 3PZ 1.25818 127 4S 0.55765 128 4PX 0.55539 129 4PY 0.49637 130 4PZ 0.66145 131 5XX -0.01494 132 5YY -0.00924 133 5ZZ -0.02022 134 5XY 0.00416 135 5XZ 0.00069 136 5YZ 0.00088 137 7 Cl 1S 1.99865 138 2S 1.98851 139 2PX 1.99105 140 2PY 1.99055 141 2PZ 1.99176 142 3S 1.45569 143 3PX 1.21022 144 3PY 1.15771 145 3PZ 1.25817 146 4S 0.55765 147 4PX 0.55539 148 4PY 0.49637 149 4PZ 0.66144 150 5XX -0.01494 151 5YY -0.00924 152 5ZZ -0.02022 153 5XY 0.00416 154 5XZ 0.00069 155 5YZ 0.00088 156 8 Cl 1S 1.99865 157 2S 1.98851 158 2PX 1.99105 159 2PY 1.99055 160 2PZ 1.99176 161 3S 1.45569 162 3PX 1.21015 163 3PY 1.15777 164 3PZ 1.25817 165 4S 0.55765 166 4PX 0.55531 167 4PY 0.49645 168 4PZ 0.66144 169 5XX -0.01494 170 5YY -0.00925 171 5ZZ -0.02022 172 5XY 0.00416 173 5XZ 0.00069 174 5YZ 0.00087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.927751 -0.216935 0.255305 0.255328 0.398763 0.398718 2 Al -0.216935 11.927793 0.255335 0.255260 -0.016922 -0.016912 3 Br 0.255305 0.255335 34.472867 -0.391614 -0.031466 -0.031500 4 Br 0.255328 0.255260 -0.391614 34.472912 -0.031484 -0.031490 5 Cl 0.398763 -0.016922 -0.031466 -0.031484 16.977233 -0.021388 6 Cl 0.398718 -0.016912 -0.031500 -0.031490 -0.021388 16.977350 7 Cl -0.016917 0.398741 -0.031502 -0.031464 -0.000224 -0.000065 8 Cl -0.016925 0.398769 -0.031477 -0.031487 -0.000065 -0.000224 7 8 1 Al -0.016917 -0.016925 2 Al 0.398741 0.398769 3 Br -0.031502 -0.031477 4 Br -0.031464 -0.031487 5 Cl -0.000224 -0.000065 6 Cl -0.000065 -0.000224 7 Cl 16.977306 -0.021400 8 Cl -0.021400 16.977266 Mulliken charges: 1 1 Al 0.014911 2 Al 0.014871 3 Br 0.534050 4 Br 0.534037 5 Cl -0.274448 6 Cl -0.274489 7 Cl -0.274475 8 Cl -0.274458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.014911 2 Al 0.014871 3 Br 0.534050 4 Br 0.534037 5 Cl -0.274448 6 Cl -0.274489 7 Cl -0.274475 8 Cl -0.274458 Electronic spatial extent (au): = 2864.2005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0006 Z= 0.0004 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.9800 YY= -122.3249 ZZ= -99.9713 XY= -0.0018 XZ= 0.0000 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8880 YY= -4.2328 ZZ= 18.1208 XY= -0.0018 XZ= 0.0000 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= -0.0098 ZZZ= 0.0021 XYY= -0.0002 XXY= 0.0002 XXZ= 0.0013 XZZ= -0.0012 YZZ= -0.0034 YYZ= 0.0004 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2223.5846 YYYY= -1201.2601 ZZZZ= -345.5622 XXXY= -0.0030 XXXZ= -0.0102 YYYX= -0.0169 YYYZ= -0.0069 ZZZX= -0.0053 ZZZY= -0.0066 XXYY= -599.3933 XXZZ= -405.0228 YYZZ= -257.3859 XXYZ= -0.0041 YYXZ= -0.0061 ZZXY= -0.0009 N-N= 2.276611190366D+03 E-N=-2.234328189416D+04 KE= 7.440126021063D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.057870 583.877726 2 O -483.057493 583.782817 3 O -101.539572 136.906976 4 O -101.539565 136.906974 5 O -101.539562 136.906980 6 O -101.539556 136.906979 7 O -62.038729 119.133179 8 O -62.035337 119.296213 9 O -56.550655 116.950602 10 O -56.549916 116.997085 11 O -56.549454 117.016440 12 O -56.548796 117.029260 13 O -56.546657 117.106848 14 O -56.546138 117.127689 15 O -56.176662 79.137559 16 O -56.176658 79.137539 17 O -9.456735 21.545146 18 O -9.456719 21.545656 19 O -9.456716 21.545688 20 O -9.456707 21.545823 21 O -8.778931 27.464694 22 O -8.777907 27.490655 23 O -7.217096 20.539955 24 O -7.217089 20.539932 25 O -7.217083 20.540587 26 O -7.217072 20.541976 27 O -7.212604 20.546713 28 O -7.212597 20.546772 29 O -7.212588 20.548631 30 O -7.212579 20.548612 31 O -7.212578 20.549646 32 O -7.212571 20.548635 33 O -7.212557 20.551675 34 O -7.212550 20.551950 35 O -6.727700 26.001043 36 O -6.727367 26.027970 37 O -6.726620 26.021876 38 O -6.726609 26.022103 39 O -6.711100 26.108599 40 O -6.711050 26.118640 41 O -4.351927 10.634519 42 O -4.350853 10.645894 43 O -2.926627 11.775054 44 O -2.923003 11.883836 45 O -2.920990 10.556029 46 O -2.916024 10.524896 47 O -2.881150 10.403422 48 O -2.880142 10.353077 49 O -2.847351 21.038533 50 O -2.845308 21.273845 51 O -2.835658 21.367612 52 O -2.835049 21.360259 53 O -2.833955 20.692738 54 O -2.832492 20.777322 55 O -2.832008 19.136207 56 O -2.831939 19.215200 57 O -2.827394 20.605555 58 O -2.826357 20.587912 59 O -1.182953 4.597322 60 O -0.968432 4.914358 61 O -0.822910 2.958009 62 O -0.815107 3.058560 63 O -0.811597 3.063244 64 O -0.808456 3.121351 65 O -0.647191 3.627121 66 O -0.645392 3.392976 67 O -0.637933 2.590146 68 O -0.577034 3.640984 69 O -0.487653 2.873042 70 O -0.424178 2.201053 71 O -0.402181 3.812595 72 O -0.391293 2.212793 73 O -0.388822 2.426626 74 O -0.363497 2.406466 75 O -0.348114 2.055309 76 O -0.341934 2.163809 77 O -0.337414 2.235732 78 O -0.333454 2.217731 79 O -0.331411 2.330426 80 O -0.323593 2.399944 81 O -0.320532 2.358136 82 O -0.320027 2.359525 83 V -0.058070 2.468295 84 V -0.016124 2.270612 85 V -0.004942 1.387783 86 V 0.008548 1.706170 87 V 0.010379 1.551998 88 V 0.019649 1.388945 89 V 0.046541 1.039001 90 V 0.052726 1.009779 91 V 0.071474 2.423674 92 V 0.083489 1.477642 93 V 0.100612 1.477381 94 V 0.123542 1.956624 95 V 0.138527 1.260117 96 V 0.142490 0.973973 97 V 0.175125 1.660572 98 V 0.208034 1.733994 99 V 0.232532 1.703590 100 V 0.244554 2.000441 101 V 0.252724 2.145182 102 V 0.264224 1.891752 103 V 0.274399 1.998392 104 V 0.320060 1.819381 105 V 0.324851 2.005542 106 V 0.336815 1.743702 107 V 0.379486 2.263095 108 V 0.390526 2.084940 109 V 0.393144 1.900441 110 V 0.416169 3.121167 111 V 0.419482 3.035633 112 V 0.429790 2.830671 113 V 0.467871 2.594289 114 V 0.514768 2.756622 115 V 0.518714 2.690503 116 V 0.525605 2.721200 117 V 0.541086 2.757270 118 V 0.547057 3.323672 119 V 0.568344 2.661724 120 V 0.571552 2.812037 121 V 0.581429 2.461021 122 V 0.593276 2.658678 123 V 0.603345 2.642306 124 V 0.611641 2.262485 125 V 0.628314 2.148663 126 V 0.646162 2.615274 127 V 0.652944 2.361760 128 V 0.657602 2.313231 129 V 0.659447 3.145336 130 V 0.669047 2.805380 131 V 0.669423 3.365972 132 V 0.705447 2.439912 133 V 0.709423 2.647603 134 V 0.769004 2.759669 135 V 0.794797 2.590440 136 V 0.864321 2.657194 137 V 0.868856 2.625648 138 V 0.870458 2.631213 139 V 0.873586 3.302341 140 V 0.876845 2.629470 141 V 0.877298 2.637782 142 V 0.890748 3.341286 143 V 0.896147 2.693966 144 V 0.921387 3.883974 145 V 0.923468 2.677190 146 V 0.924949 2.675921 147 V 0.968253 2.823631 148 V 0.972848 2.787233 149 V 0.982125 2.813255 150 V 0.990112 3.018814 151 V 0.998275 2.788519 152 V 1.058941 2.683574 153 V 1.074642 3.282784 154 V 1.086659 2.918988 155 V 1.158633 2.790088 156 V 1.178790 3.329597 157 V 1.219934 3.104018 158 V 1.232572 2.920778 159 V 1.322159 4.216044 160 V 1.464440 4.841493 161 V 1.599346 6.641442 162 V 1.605564 6.318950 163 V 1.876956 6.405891 164 V 1.894158 5.020963 165 V 1.943518 5.640780 166 V 2.206578 6.721396 167 V 4.266512 14.852167 168 V 4.283191 14.863075 169 V 4.292297 14.821959 170 V 4.301181 14.780308 171 V 8.651190 34.292540 172 V 8.911163 34.952623 173 V 78.796481 360.409562 174 V 82.306671 373.468718 Total kinetic energy from orbitals= 7.440126021063D+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: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 1.99999 -55.51911 2 Al 1 S Cor( 2S) 1.99341 -4.82406 3 Al 1 S Val( 3S) 0.57637 -0.20990 4 Al 1 S Ryd( 4S) 0.00100 0.89777 5 Al 1 S Ryd( 5S) 0.00016 1.89363 6 Al 1 px Cor( 2p) 1.99702 -2.87646 7 Al 1 px Val( 3p) 0.42324 -0.14101 8 Al 1 px Ryd( 4p) 0.00293 0.28449 9 Al 1 py Cor( 2p) 1.99929 -2.86732 10 Al 1 py Val( 3p) 0.53302 -0.07312 11 Al 1 py Ryd( 4p) 0.00296 0.15575 12 Al 1 pz Cor( 2p) 1.99870 -2.87168 13 Al 1 pz Val( 3p) 0.44471 -0.12578 14 Al 1 pz Ryd( 4p) 0.00462 0.25558 15 Al 1 dxy Ryd( 3d) 0.03347 0.56864 16 Al 1 dxz Ryd( 3d) 0.00429 1.02756 17 Al 1 dyz Ryd( 3d) 0.01907 0.51035 18 Al 1 dx2y2 Ryd( 3d) 0.02171 0.79863 19 Al 1 dz2 Ryd( 3d) 0.01533 0.66500 20 Al 2 S Cor( 1S) 1.99999 -55.51910 21 Al 2 S Cor( 2S) 1.99341 -4.82406 22 Al 2 S Val( 3S) 0.57637 -0.20990 23 Al 2 S Ryd( 4S) 0.00100 0.89772 24 Al 2 S Ryd( 5S) 0.00016 1.89362 25 Al 2 px Cor( 2p) 1.99702 -2.87646 26 Al 2 px Val( 3p) 0.42325 -0.14100 27 Al 2 px Ryd( 4p) 0.00293 0.28449 28 Al 2 py Cor( 2p) 1.99929 -2.86732 29 Al 2 py Val( 3p) 0.53302 -0.07312 30 Al 2 py Ryd( 4p) 0.00296 0.15575 31 Al 2 pz Cor( 2p) 1.99870 -2.87168 32 Al 2 pz Val( 3p) 0.44471 -0.12577 33 Al 2 pz Ryd( 4p) 0.00462 0.25558 34 Al 2 dxy Ryd( 3d) 0.03347 0.56865 35 Al 2 dxz Ryd( 3d) 0.00429 1.02756 36 Al 2 dyz Ryd( 3d) 0.01907 0.51035 37 Al 2 dx2y2 Ryd( 3d) 0.02171 0.79863 38 Al 2 dz2 Ryd( 3d) 0.01533 0.66501 39 Br 3 S Cor( 1S) 2.00000 -476.39440 40 Br 3 S Cor( 2S) 1.99986 -67.51139 41 Br 3 S Cor( 3S) 1.99822 -8.75504 42 Br 3 S Val( 4S) 1.58018 -1.69795 43 Br 3 S Ryd( 5S) 0.00064 1.43413 44 Br 3 S Ryd( 6S) 0.00042 4.35087 45 Br 3 S Ryd( 7S) 0.00001 38.25677 46 Br 3 S Ryd( 8S) 0.00000 47.53007 47 Br 3 px Cor( 2p) 1.99990 -56.53591 48 Br 3 px Cor( 3p) 1.99925 -6.68074 49 Br 3 px Val( 4p) 1.64457 -0.55973 50 Br 3 px Ryd( 5p) 0.00151 0.69094 51 Br 3 py Cor( 2p) 1.99998 -56.53526 52 Br 3 py Cor( 3p) 1.99936 -6.67357 53 Br 3 py Val( 4p) 1.73605 -0.50091 54 Br 3 py Ryd( 5p) 0.00342 0.49727 55 Br 3 pz Cor( 2p) 1.99988 -56.53548 56 Br 3 pz Cor( 3p) 1.99842 -6.68447 57 Br 3 pz Val( 4p) 1.86931 -0.61145 58 Br 3 pz Ryd( 5p) 0.00449 0.49109 59 Br 3 dxy Cor( 3d) 1.99971 -2.83456 60 Br 3 dxy Ryd( 4d) 0.00353 0.52622 61 Br 3 dxz Cor( 3d) 1.99953 -2.85159 62 Br 3 dxz Ryd( 4d) 0.02273 0.69622 63 Br 3 dyz Cor( 3d) 1.99987 -2.83587 64 Br 3 dyz Ryd( 4d) 0.03323 0.48141 65 Br 3 dx2y2 Cor( 3d) 1.99980 -2.83602 66 Br 3 dx2y2 Ryd( 4d) 0.00740 0.42292 67 Br 3 dz2 Cor( 3d) 1.99972 -2.84416 68 Br 3 dz2 Ryd( 4d) 0.04129 0.51214 69 Br 4 S Cor( 1S) 2.00000 -476.39440 70 Br 4 S Cor( 2S) 1.99986 -67.51133 71 Br 4 S Cor( 3S) 1.99822 -8.75512 72 Br 4 S Val( 4S) 1.58017 -1.69796 73 Br 4 S Ryd( 5S) 0.00064 1.43412 74 Br 4 S Ryd( 6S) 0.00042 4.35116 75 Br 4 S Ryd( 7S) 0.00001 38.25670 76 Br 4 S Ryd( 8S) 0.00000 47.52992 77 Br 4 px Cor( 2p) 1.99990 -56.53592 78 Br 4 px Cor( 3p) 1.99925 -6.68075 79 Br 4 px Val( 4p) 1.64457 -0.55975 80 Br 4 px Ryd( 5p) 0.00151 0.69095 81 Br 4 py Cor( 2p) 1.99998 -56.53527 82 Br 4 py Cor( 3p) 1.99936 -6.67358 83 Br 4 py Val( 4p) 1.73604 -0.50091 84 Br 4 py Ryd( 5p) 0.00342 0.49726 85 Br 4 pz Cor( 2p) 1.99988 -56.53548 86 Br 4 pz Cor( 3p) 1.99842 -6.68448 87 Br 4 pz Val( 4p) 1.86931 -0.61146 88 Br 4 pz Ryd( 5p) 0.00449 0.49109 89 Br 4 dxy Cor( 3d) 1.99971 -2.83457 90 Br 4 dxy Ryd( 4d) 0.00353 0.52622 91 Br 4 dxz Cor( 3d) 1.99953 -2.85160 92 Br 4 dxz Ryd( 4d) 0.02273 0.69622 93 Br 4 dyz Cor( 3d) 1.99987 -2.83588 94 Br 4 dyz Ryd( 4d) 0.03323 0.48141 95 Br 4 dx2y2 Cor( 3d) 1.99980 -2.83603 96 Br 4 dx2y2 Ryd( 4d) 0.00740 0.42292 97 Br 4 dz2 Cor( 3d) 1.99972 -2.84417 98 Br 4 dz2 Ryd( 4d) 0.04129 0.51214 99 Cl 5 S Cor( 1S) 2.00000 -100.59131 100 Cl 5 S Cor( 2S) 1.99988 -10.16396 101 Cl 5 S Val( 3S) 1.92051 -0.98972 102 Cl 5 S Ryd( 4S) 0.00028 0.70665 103 Cl 5 S Ryd( 5S) 0.00001 4.26098 104 Cl 5 px Cor( 2p) 1.99998 -7.21010 105 Cl 5 px Val( 3p) 1.85905 -0.32795 106 Cl 5 px Ryd( 4p) 0.00061 0.55908 107 Cl 5 py Cor( 2p) 1.99997 -7.21136 108 Cl 5 py Val( 3p) 1.75466 -0.32696 109 Cl 5 py Ryd( 4p) 0.00072 0.53439 110 Cl 5 pz Cor( 2p) 1.99999 -7.20876 111 Cl 5 pz Val( 3p) 1.95247 -0.32835 112 Cl 5 pz Ryd( 4p) 0.00034 0.53879 113 Cl 5 dxy Ryd( 3d) 0.00193 1.00578 114 Cl 5 dxz Ryd( 3d) 0.00041 0.88932 115 Cl 5 dyz Ryd( 3d) 0.00056 0.89809 116 Cl 5 dx2y2 Ryd( 3d) 0.00116 0.92021 117 Cl 5 dz2 Ryd( 3d) 0.00066 0.91812 118 Cl 6 S Cor( 1S) 2.00000 -100.59133 119 Cl 6 S Cor( 2S) 1.99988 -10.16392 120 Cl 6 S Val( 3S) 1.92051 -0.98972 121 Cl 6 S Ryd( 4S) 0.00028 0.70661 122 Cl 6 S Ryd( 5S) 0.00001 4.26099 123 Cl 6 px Cor( 2p) 1.99998 -7.21009 124 Cl 6 px Val( 3p) 1.85913 -0.32795 125 Cl 6 px Ryd( 4p) 0.00061 0.55909 126 Cl 6 py Cor( 2p) 1.99997 -7.21135 127 Cl 6 py Val( 3p) 1.75461 -0.32696 128 Cl 6 py Ryd( 4p) 0.00072 0.53439 129 Cl 6 pz Cor( 2p) 1.99999 -7.20875 130 Cl 6 pz Val( 3p) 1.95248 -0.32835 131 Cl 6 pz Ryd( 4p) 0.00034 0.53877 132 Cl 6 dxy Ryd( 3d) 0.00193 1.00578 133 Cl 6 dxz Ryd( 3d) 0.00041 0.88933 134 Cl 6 dyz Ryd( 3d) 0.00056 0.89810 135 Cl 6 dx2y2 Ryd( 3d) 0.00116 0.92025 136 Cl 6 dz2 Ryd( 3d) 0.00066 0.91813 137 Cl 7 S Cor( 1S) 2.00000 -100.59130 138 Cl 7 S Cor( 2S) 1.99988 -10.16393 139 Cl 7 S Val( 3S) 1.92051 -0.98972 140 Cl 7 S Ryd( 4S) 0.00028 0.70663 141 Cl 7 S Ryd( 5S) 0.00001 4.26099 142 Cl 7 px Cor( 2p) 1.99998 -7.21009 143 Cl 7 px Val( 3p) 1.85912 -0.32794 144 Cl 7 px Ryd( 4p) 0.00061 0.55910 145 Cl 7 py Cor( 2p) 1.99997 -7.21135 146 Cl 7 py Val( 3p) 1.75462 -0.32695 147 Cl 7 py Ryd( 4p) 0.00072 0.53440 148 Cl 7 pz Cor( 2p) 1.99999 -7.20874 149 Cl 7 pz Val( 3p) 1.95247 -0.32834 150 Cl 7 pz Ryd( 4p) 0.00034 0.53880 151 Cl 7 dxy Ryd( 3d) 0.00193 1.00578 152 Cl 7 dxz Ryd( 3d) 0.00041 0.88933 153 Cl 7 dyz Ryd( 3d) 0.00056 0.89811 154 Cl 7 dx2y2 Ryd( 3d) 0.00116 0.92026 155 Cl 7 dz2 Ryd( 3d) 0.00066 0.91814 156 Cl 8 S Cor( 1S) 2.00000 -100.59131 157 Cl 8 S Cor( 2S) 1.99988 -10.16394 158 Cl 8 S Val( 3S) 1.92051 -0.98972 159 Cl 8 S Ryd( 4S) 0.00028 0.70664 160 Cl 8 S Ryd( 5S) 0.00001 4.26098 161 Cl 8 px Cor( 2p) 1.99998 -7.21010 162 Cl 8 px Val( 3p) 1.85900 -0.32795 163 Cl 8 px Ryd( 4p) 0.00061 0.55908 164 Cl 8 py Cor( 2p) 1.99997 -7.21135 165 Cl 8 py Val( 3p) 1.75472 -0.32695 166 Cl 8 py Ryd( 4p) 0.00072 0.53440 167 Cl 8 pz Cor( 2p) 1.99999 -7.20875 168 Cl 8 pz Val( 3p) 1.95247 -0.32835 169 Cl 8 pz Ryd( 4p) 0.00034 0.53879 170 Cl 8 dxy Ryd( 3d) 0.00193 1.00582 171 Cl 8 dxz Ryd( 3d) 0.00041 0.88934 172 Cl 8 dyz Ryd( 3d) 0.00056 0.89809 173 Cl 8 dx2y2 Ryd( 3d) 0.00116 0.92020 174 Cl 8 dz2 Ryd( 3d) 0.00066 0.91813 WARNING: 3 low occupancy (<1.9990e) core orbitals found on Al 1 3 low occupancy (<1.9990e) core orbitals found on Al 2 2 low occupancy (<1.9990e) core orbitals found on Br 3 2 low occupancy (<1.9990e) core orbitals found on Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 0.92870 9.98842 1.97734 0.10554 12.07130 Al 2 0.92870 9.98842 1.97734 0.10554 12.07130 Br 3 0.05770 27.99351 6.83010 0.11868 34.94230 Br 4 0.05771 27.99351 6.83010 0.11868 34.94229 Cl 5 -0.49318 9.99982 7.48668 0.00668 17.49318 Cl 6 -0.49322 9.99982 7.48673 0.00668 17.49322 Cl 7 -0.49322 9.99982 7.48672 0.00668 17.49322 Cl 8 -0.49319 9.99982 7.48670 0.00668 17.49319 ======================================================================= * Total * 0.00000 115.96313 47.56171 0.47516 164.00000 Natural Population -------------------------------------------------------- Core 115.96313 ( 99.9682% of 116) Valence 47.56171 ( 99.0869% of 48) Natural Minimal Basis 163.52484 ( 99.7103% of 164) Natural Rydberg Basis 0.47516 ( 0.2897% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 1.40)3d( 0.09)4p( 0.01) Al 2 [core]3S( 0.58)3p( 1.40)3d( 0.09)4p( 0.01) Br 3 [core]4S( 1.58)4p( 5.25)4d( 0.11)5p( 0.01) Br 4 [core]4S( 1.58)4p( 5.25)4d( 0.11)5p( 0.01) Cl 5 [core]3S( 1.92)3p( 5.57) Cl 6 [core]3S( 1.92)3p( 5.57) Cl 7 [core]3S( 1.92)3p( 5.57) Cl 8 [core]3S( 1.92)3p( 5.57) 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) 1.90 162.67931 1.32069 58 10 0 14 1 4 0.08 2(2) 1.90 162.67931 1.32069 58 10 0 14 1 4 0.08 3(1) 1.80 162.62655 1.37345 58 10 0 14 0 2 0.18 4(2) 1.80 162.67931 1.32069 58 10 0 14 1 4 0.08 5(3) 1.80 162.62660 1.37340 58 10 0 14 0 2 0.18 6(4) 1.80 162.67931 1.32069 58 10 0 14 1 4 0.08 7(1) 1.70 162.69315 1.30685 58 8 0 16 0 4 0.18 8(2) 1.70 162.69315 1.30685 58 8 0 16 0 4 0.18 9(1) 1.60 161.79549 2.20451 58 6 0 18 0 8 0.80 10(2) 1.60 161.79549 2.20451 58 6 0 18 0 8 0.80 11(1) 1.50 159.74157 4.25843 58 0 0 24 0 8 0.80 12(2) 1.50 159.74157 4.25843 58 0 0 24 0 8 0.80 13(1) 1.70 162.69315 1.30685 58 8 0 16 0 4 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Al 1 3 low occupancy (<1.9990e) core orbitals found on Al 2 2 low occupancy (<1.9990e) core orbitals found on Br 3 2 low occupancy (<1.9990e) core orbitals found on Br 4 -------------------------------------------------------- Core 115.96397 ( 99.969% of 116) Valence Lewis 46.72918 ( 97.352% of 48) ================== ============================ Total Lewis 162.69315 ( 99.203% of 164) ----------------------------------------------------- Valence non-Lewis 0.97173 ( 0.593% of 164) Rydberg non-Lewis 0.33512 ( 0.204% of 164) ================== ============================ Total non-Lewis 1.30685 ( 0.797% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96691) BD ( 1)Al 1 -Br 3 ( 19.07%) 0.4367*Al 1 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 0.0545 0.0000 -0.0657 -0.0624 ( 80.93%) 0.8996*Br 3 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.2029 -0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 -0.0003 -0.0399 0.0005 -0.0355 2. (1.96690) BD ( 1)Al 1 -Br 4 ( 19.07%) 0.4367*Al 1 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 -0.0012 -0.4406 -0.0243 0.0000 0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 -0.0545 0.0000 -0.0657 -0.0624 ( 80.93%) 0.8996*Br 4 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.2031 0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 -0.0003 -0.0398 0.0005 -0.0355 3. (1.97825) BD ( 1)Al 1 -Cl 5 ( 20.80%) 0.4561*Al 1 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5385 0.0237 -0.0003 0.6995 -0.0264 0.0000 0.0001 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 79.20%) 0.8899*Cl 5 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.5000 -0.0143 0.0000 -0.7483 0.0192 0.0000 -0.0002 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 4. (1.97824) BD ( 1)Al 1 -Cl 6 ( 20.80%) 0.4561*Al 1 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5384 0.0237 0.0003 -0.6996 0.0264 0.0000 -0.0001 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 79.20%) 0.8899*Cl 6 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.4998 -0.0143 0.0000 0.7484 -0.0192 0.0000 0.0001 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 5. (1.96690) BD ( 1)Al 2 -Br 3 ( 19.07%) 0.4367*Al 2 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 0.0545 0.0000 0.0657 0.0624 ( 80.93%) 0.8996*Br 3 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.2031 0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 0.0003 0.0398 -0.0005 0.0355 6. (1.96691) BD ( 1)Al 2 -Br 4 ( 19.07%) 0.4367*Al 2 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 -0.0545 0.0000 0.0657 0.0624 ( 80.93%) 0.8996*Br 4 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.2029 -0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 0.0003 0.0399 -0.0005 0.0355 7. (1.97825) BD ( 1)Al 2 -Cl 7 ( 20.80%) 0.4561*Al 2 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5383 -0.0237 -0.0003 0.6996 -0.0264 0.0000 0.0000 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 79.20%) 0.8899*Cl 7 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.4998 0.0143 0.0000 -0.7484 0.0192 0.0000 0.0002 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 8. (1.97824) BD ( 1)Al 2 -Cl 8 ( 20.80%) 0.4561*Al 2 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5386 -0.0237 0.0003 -0.6994 0.0264 0.0000 0.0000 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 79.20%) 0.8899*Cl 8 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.5001 0.0143 0.0000 0.7482 -0.0192 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 9. (1.99999) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99376) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 11. (1.99709) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 -1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 12. (1.99932) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 13. (1.99874) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99376) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 16. (1.99709) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 17. (1.99932) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. (1.99874) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99986) CR ( 2)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99820) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 22. (1.99990) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99926) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99998) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99934) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 26. (1.99988) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99841) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 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 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28. (1.99971) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99954) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99985) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 31. (1.99980) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0001 32. (1.99972) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99986) CR ( 2)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99820) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 36. (1.99990) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99926) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99998) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99934) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 40. (1.99988) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99841) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 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 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 42. (1.99971) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99954) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99985) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 45. (1.99980) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0001 46. (1.99972) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99988) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99997) 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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99988) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99988) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99998) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99997) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99988) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99997) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.92337) LP ( 1)Br 3 s( 8.51%)p10.65( 90.68%)d 0.09( 0.80%) 0.0000 0.0001 -0.0013 0.2913 0.0154 -0.0026 0.0007 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0010 -0.9521 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0040 0.0008 -0.0896 68. (1.76205) LP ( 2)Br 3 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0019 -0.9926 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.1216 0.0000 0.0000 0.0000 0.0000 69. (1.92337) LP ( 1)Br 4 s( 8.51%)p10.65( 90.68%)d 0.09( 0.80%) 0.0000 0.0001 -0.0013 0.2913 0.0154 -0.0026 0.0007 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0010 0.9521 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0040 0.0008 -0.0896 70. (1.76205) LP ( 2)Br 4 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0019 -0.9926 0.0006 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.1216 0.0000 0.0000 0.0000 0.0000 71. (1.99501) LP ( 1)Cl 5 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 -0.0001 -0.2273 0.0048 0.0001 0.3694 -0.0056 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0024 0.0042 72. (1.95358) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0113 0.0000 0.0134 -0.0162 0.0000 0.0000 73. (1.94584) LP ( 3)Cl 5 s( 0.02%)p99.99( 99.93%)d 2.02( 0.05%) 0.0000 -0.0001 0.0146 -0.0049 0.0004 -0.0001 -0.8350 -0.0074 0.0000 -0.5495 -0.0044 0.0000 0.0003 0.0000 0.0056 0.0000 0.0000 -0.0212 0.0015 74. (1.99501) LP ( 1)Cl 6 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 -0.0001 -0.2273 0.0048 -0.0001 -0.3695 0.0056 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0024 0.0042 75. (1.95359) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0002 0.0000 0.0000 0.9997 0.0113 0.0000 0.0134 0.0162 0.0000 0.0000 76. (1.94585) LP ( 3)Cl 6 s( 0.02%)p99.99( 99.93%)d 2.04( 0.05%) 0.0000 -0.0001 0.0146 -0.0049 0.0004 -0.0001 -0.8352 -0.0074 0.0000 0.5493 0.0044 0.0000 -0.0006 0.0000 -0.0056 0.0000 0.0000 -0.0212 0.0015 77. (1.99501) LP ( 1)Cl 7 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 0.0001 0.2272 -0.0048 0.0001 0.3695 -0.0056 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0024 0.0042 78. (1.95358) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0003 0.0000 0.0000 0.9997 0.0113 0.0000 -0.0134 -0.0162 0.0000 0.0000 79. (1.94585) LP ( 3)Cl 7 s( 0.02%)p99.99( 99.93%)d 2.03( 0.05%) 0.0000 -0.0001 0.0146 -0.0049 0.0004 0.0001 0.8352 0.0074 0.0000 -0.5493 -0.0044 0.0000 -0.0008 0.0000 -0.0056 0.0000 0.0000 -0.0212 0.0015 80. (1.99501) LP ( 1)Cl 8 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 0.0001 0.2273 -0.0048 -0.0001 -0.3694 0.0056 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0024 0.0042 81. (1.95358) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0005 0.0000 0.0000 0.9997 0.0113 0.0000 -0.0134 0.0162 0.0000 0.0000 82. (1.94585) LP ( 3)Cl 8 s( 0.02%)p99.99( 99.93%)d 2.01( 0.05%) 0.0000 -0.0001 0.0147 -0.0049 0.0004 0.0001 0.8349 0.0074 0.0000 0.5496 0.0044 0.0000 0.0009 0.0000 0.0056 0.0000 0.0000 -0.0212 0.0015 83. (0.04949) RY*( 1)Al 1 s( 0.00%)p 1.00( 2.01%)d48.77( 97.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1405 -0.0189 0.0000 0.0000 0.0000 0.9899 0.0001 0.0000 0.0000 0.0000 84. (0.02304) RY*( 2)Al 1 s( 1.05%)p 0.78( 0.82%)d93.13( 98.12%) 0.0000 0.0000 -0.0134 0.0969 0.0312 0.0000 0.0344 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.7637 0.6309 85. (0.01907) RY*( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 -0.0003 86. (0.01727) RY*( 4)Al 1 s( 1.49%)p 4.84( 7.19%)d61.38( 91.32%) 0.0000 0.0000 0.0114 0.1013 -0.0669 0.0000 0.1671 0.2097 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 -0.5842 -0.7562 87. (0.00781) RY*( 5)Al 1 s( 0.00%)p 1.00( 51.78%)d 0.93( 48.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0537 0.7176 0.0001 -0.6944 0.0000 0.0001 -0.0001 88. (0.00222) RY*( 6)Al 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0396 0.9991 0.0000 0.0000 0.0002 0.0134 0.0000 0.0000 0.0001 0.0000 89. (0.00124) RY*( 7)Al 1 s( 0.00%)p 1.00( 48.81%)d 1.05( 51.19%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0554 -0.6965 0.0001 -0.7154 0.0001 0.0002 0.0000 90. (0.00072) RY*( 8)Al 1 s( 23.47%)p 2.99( 70.10%)d 0.27( 6.43%) 0.0000 0.0000 -0.0444 0.4777 0.0671 0.0000 -0.0493 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 0.2342 0.0974 91. (0.00027) RY*( 9)Al 1 s( 74.91%)p 0.33( 24.81%)d 0.00( 0.27%) 0.0000 0.0000 0.0238 0.8571 0.1183 0.0000 -0.0145 -0.4979 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0168 -0.0496 92. (0.00009) RY*(10)Al 1 s( 99.33%)p 0.00( 0.03%)d 0.01( 0.64%) 93. (0.04950) RY*( 1)Al 2 s( 0.00%)p 1.00( 2.01%)d48.76( 97.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1405 0.0189 0.0000 0.0000 0.0000 0.9899 0.0000 -0.0001 -0.0003 0.0000 94. (0.02304) RY*( 2)Al 2 s( 1.05%)p 0.78( 0.82%)d93.10( 98.12%) 0.0000 0.0000 -0.0134 0.0969 0.0312 0.0000 -0.0344 -0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0002 -0.7637 0.6308 95. (0.01907) RY*( 3)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 1.0000 0.0005 0.0010 96. (0.01727) RY*( 4)Al 2 s( 1.49%)p 4.83( 7.19%)d61.34( 91.32%) 0.0000 0.0000 0.0114 0.1014 -0.0669 0.0000 -0.1671 -0.2097 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0011 -0.5842 -0.7563 97. (0.00781) RY*( 5)Al 2 s( 0.00%)p 1.00( 51.77%)d 0.93( 48.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0537 0.7175 0.0000 0.6944 0.0000 -0.0001 0.0001 98. (0.00222) RY*( 6)Al 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0396 0.9991 0.0000 0.0000 -0.0003 -0.0134 0.0002 -0.0001 -0.0001 0.0000 99. (0.00124) RY*( 7)Al 2 s( 0.00%)p 1.00( 48.82%)d 1.05( 51.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0003 0.0000 0.0554 -0.6965 0.0000 0.7154 0.0001 -0.0002 0.0000 100. (0.00072) RY*( 8)Al 2 s( 23.46%)p 2.99( 70.10%)d 0.27( 6.43%) 0.0000 0.0000 -0.0444 0.4776 0.0671 0.0000 0.0492 -0.8358 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0001 0.0003 0.0000 0.2342 0.0975 101. (0.00027) RY*( 9)Al 2 s( 74.92%)p 0.33( 24.81%)d 0.00( 0.27%) 0.0000 0.0000 0.0238 0.8571 0.1183 0.0000 0.0145 0.4978 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 0.0169 -0.0495 102. (0.00009) RY*(10)Al 2 s( 99.33%)p 0.00( 0.03%)d 0.01( 0.64%) 103. (0.02525) RY*( 1)Br 3 s( 0.15%)p93.20( 14.02%)d99.99( 85.83%) 0.0000 0.0000 0.0000 0.0207 0.0321 -0.0053 -0.0012 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0864 0.3643 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0290 0.0000 -0.9260 104. (0.00942) RY*( 2)Br 3 s( 0.00%)p 1.00( 27.53%)d 2.63( 72.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1046 -0.5141 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8513 0.0000 0.0001 0.0000 0.0002 105. (0.00353) RY*( 3)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0007 0.0000 0.0000 106. (0.00273) RY*( 4)Br 3 s( 6.72%)p 0.78( 5.24%)d13.10( 88.04%) 0.0000 0.0000 0.0000 -0.0508 0.0275 0.2515 0.0248 -0.0037 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0350 0.2263 0.0000 0.0007 0.0000 0.0000 0.0000 0.0001 0.0000 0.9314 0.0000 0.1133 107. (0.00127) RY*( 5)Br 3 s( 0.00%)p 1.00( 73.95%)d 0.35( 26.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0010 0.0000 0.0000 0.0620 -0.8577 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 -0.5104 0.0000 0.0003 0.0000 0.0001 108. (0.00096) RY*( 6)Br 3 s( 0.00%)p 1.00( 15.41%)d 5.49( 84.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1140 -0.3756 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.9197 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0001 109. (0.00066) RY*( 7)Br 3 s( 0.00%)p 1.00( 85.89%)d 0.16( 14.11%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 0.9265 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3757 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 110. (0.00037) RY*( 8)Br 3 s( 20.72%)p 3.24( 67.12%)d 0.59( 12.15%) 0.0000 0.0000 0.0000 -0.0059 0.3941 0.1832 -0.1337 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0481 -0.8179 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.1791 0.0000 -0.2991 111. (0.00027) RY*( 9)Br 3 s( 84.88%)p 0.06( 4.90%)d 0.12( 10.22%) 0.0000 0.0000 0.0000 0.0157 0.2413 0.8887 -0.0219 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0046 0.2214 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.3094 0.0000 0.0806 112. (0.00004) RY*(10)Br 3 s( 89.04%)p 0.10( 8.72%)d 0.03( 2.24%) 113. (0.00000) RY*(11)Br 3 s( 98.94%)p 0.01( 0.93%)d 0.00( 0.13%) 114. (0.00000) RY*(12)Br 3 s( 99.84%)p 0.00( 0.14%)d 0.00( 0.02%) 115. (0.02525) RY*( 1)Br 4 s( 0.15%)p93.22( 14.02%)d99.99( 85.83%) 0.0000 0.0000 0.0000 0.0207 0.0321 -0.0053 -0.0012 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0864 -0.3643 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0290 0.0000 -0.9260 116. (0.00942) RY*( 2)Br 4 s( 0.00%)p 1.00( 27.53%)d 2.63( 72.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1046 0.5141 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8513 0.0000 0.0000 0.0000 0.0000 117. (0.00353) RY*( 3)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0007 0.0000 0.0001 118. (0.00273) RY*( 4)Br 4 s( 6.72%)p 0.78( 5.24%)d13.10( 88.04%) 0.0000 0.0000 0.0000 -0.0508 0.0275 0.2515 0.0248 -0.0037 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0350 -0.2263 0.0000 0.0008 0.0000 0.0001 0.0000 -0.0003 0.0000 0.9314 0.0000 0.1133 119. (0.00127) RY*( 5)Br 4 s( 0.00%)p 1.00( 73.95%)d 0.35( 26.05%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0620 -0.8577 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.5104 0.0000 0.0004 0.0000 0.0002 120. (0.00096) RY*( 6)Br 4 s( 0.00%)p 1.00( 15.41%)d 5.49( 84.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.1140 0.3756 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9198 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 121. (0.00066) RY*( 7)Br 4 s( 0.00%)p 1.00( 85.89%)d 0.16( 14.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 0.9265 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3757 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 122. (0.00037) RY*( 8)Br 4 s( 20.73%)p 3.24( 67.12%)d 0.59( 12.15%) 0.0000 0.0000 0.0000 -0.0059 0.3941 0.1833 -0.1337 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0481 0.8179 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.1791 0.0000 -0.2990 123. (0.00027) RY*( 9)Br 4 s( 84.87%)p 0.06( 4.90%)d 0.12( 10.22%) 0.0000 0.0000 0.0000 0.0157 0.2413 0.8887 -0.0219 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0046 -0.2214 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.3094 0.0000 0.0806 124. (0.00004) RY*(10)Br 4 s( 89.04%)p 0.10( 8.72%)d 0.03( 2.24%) 125. (0.00000) RY*(11)Br 4 s( 98.94%)p 0.01( 0.93%)d 0.00( 0.13%) 126. (0.00000) RY*(12)Br 4 s( 99.84%)p 0.00( 0.14%)d 0.00( 0.02%) 127. (0.00045) RY*( 1)Cl 5 s( 40.20%)p 1.12( 44.86%)d 0.37( 14.94%) 0.0000 0.0000 0.0061 0.6331 0.0327 0.0000 0.0086 0.5612 0.0000 -0.0291 -0.3644 0.0000 0.0000 0.0000 0.2186 -0.0001 0.0000 0.2248 0.2260 128. (0.00017) RY*( 2)Cl 5 s( 15.25%)p 1.38( 21.07%)d 4.17( 63.67%) 0.0000 0.0000 -0.0037 0.3905 0.0020 0.0000 -0.0228 -0.4516 0.0000 0.0067 0.0789 0.0000 0.0000 -0.0019 -0.4716 0.0013 -0.0014 0.6431 -0.0273 129. (0.00016) RY*( 3)Cl 5 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0001 -0.0013 0.0000 0.0000 0.0001 0.0000 0.0069 0.7050 -0.0013 -0.5043 0.4986 0.0017 0.0000 130. (0.00005) RY*( 4)Cl 5 s( 43.62%)p 0.24( 10.41%)d 1.05( 45.97%) 131. (0.00002) RY*( 5)Cl 5 s( 2.07%)p13.78( 28.47%)d33.61( 69.46%) 132. (0.00003) RY*( 6)Cl 5 s( 0.00%)p 1.00( 38.46%)d 1.60( 61.54%) 133. (0.00002) RY*( 7)Cl 5 s( 2.11%)p42.44( 89.47%)d 4.00( 8.42%) 134. (0.00000) RY*( 8)Cl 5 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 135. (0.00000) RY*( 9)Cl 5 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 136. (0.00000) RY*(10)Cl 5 s( 0.04%)p99.99( 3.99%)d99.99( 95.97%) 137. (0.00045) RY*( 1)Cl 6 s( 40.20%)p 1.12( 44.87%)d 0.37( 14.93%) 0.0000 0.0000 0.0061 0.6332 0.0327 0.0000 0.0086 0.5612 0.0000 0.0291 0.3644 0.0000 0.0000 0.0001 -0.2187 0.0000 -0.0001 0.2246 0.2259 138. (0.00017) RY*( 2)Cl 6 s( 15.26%)p 1.38( 21.06%)d 4.17( 63.69%) 0.0000 0.0000 -0.0037 0.3906 0.0019 0.0000 -0.0228 -0.4514 0.0000 -0.0067 -0.0790 0.0000 0.0000 0.0016 0.4717 -0.0011 -0.0012 0.6431 -0.0271 139. (0.00016) RY*( 3)Cl 6 s( 0.00%)p 1.00( 49.69%)d 1.01( 50.31%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0001 -0.0010 0.0000 0.0000 -0.0001 0.0000 -0.0069 -0.7049 0.0010 0.5043 0.4987 0.0015 0.0001 140. (0.00005) RY*( 4)Cl 6 s( 43.61%)p 0.24( 10.43%)d 1.05( 45.96%) 141. (0.00002) RY*( 5)Cl 6 s( 2.06%)p13.80( 28.47%)d33.67( 69.46%) 142. (0.00003) RY*( 6)Cl 6 s( 0.00%)p 1.00( 38.46%)d 1.60( 61.54%) 143. (0.00002) RY*( 7)Cl 6 s( 2.11%)p42.47( 89.46%)d 4.00( 8.43%) 144. (0.00000) RY*( 8)Cl 6 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 145. (0.00000) RY*( 9)Cl 6 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 146. (0.00000) RY*(10)Cl 6 s( 0.04%)p99.99( 3.98%)d99.99( 95.98%) 147. (0.00045) RY*( 1)Cl 7 s( 40.21%)p 1.12( 44.86%)d 0.37( 14.93%) 0.0000 0.0000 0.0061 0.6332 0.0327 0.0000 -0.0086 -0.5611 0.0000 -0.0291 -0.3645 0.0000 0.0000 -0.0001 -0.2185 -0.0002 -0.0001 0.2248 0.2260 148. (0.00017) RY*( 2)Cl 7 s( 15.24%)p 1.38( 21.07%)d 4.18( 63.69%) 0.0000 0.0000 -0.0037 0.3904 0.0019 0.0000 0.0228 0.4515 0.0000 0.0067 0.0790 0.0000 0.0000 0.0039 0.4719 0.0027 0.0028 0.6430 -0.0272 149. (0.00016) RY*( 3)Cl 7 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0021 0.0001 0.0000 0.0001 0.0027 0.0000 0.0001 0.0005 0.0000 -0.0069 -0.7049 0.0027 -0.5042 -0.4988 0.0033 -0.0002 150. (0.00005) RY*( 4)Cl 7 s( 43.62%)p 0.24( 10.42%)d 1.05( 45.96%) 151. (0.00002) RY*( 5)Cl 7 s( 2.07%)p13.77( 28.49%)d33.57( 69.45%) 152. (0.00003) RY*( 6)Cl 7 s( 0.00%)p 1.00( 38.45%)d 1.60( 61.55%) 153. (0.00002) RY*( 7)Cl 7 s( 2.10%)p42.50( 89.45%)d 4.01( 8.44%) 154. (0.00000) RY*( 8)Cl 7 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 155. (0.00000) RY*( 9)Cl 7 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 156. (0.00000) RY*(10)Cl 7 s( 0.04%)p99.99( 3.99%)d99.99( 95.97%) 157. (0.00045) RY*( 1)Cl 8 s( 40.20%)p 1.12( 44.86%)d 0.37( 14.94%) 0.0000 0.0000 0.0061 0.6331 0.0327 0.0000 -0.0086 -0.5613 0.0000 0.0291 0.3642 0.0000 0.0000 0.0000 0.2186 0.0000 0.0000 0.2248 0.2260 158. (0.00017) RY*( 2)Cl 8 s( 15.25%)p 1.38( 21.08%)d 4.17( 63.67%) 0.0000 0.0000 -0.0037 0.3905 0.0019 0.0000 0.0228 0.4517 0.0000 -0.0067 -0.0788 0.0000 0.0000 -0.0015 -0.4713 -0.0011 0.0011 0.6432 -0.0273 159. (0.00016) RY*( 3)Cl 8 s( 0.00%)p 1.00( 49.71%)d 1.01( 50.29%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0002 0.0000 0.0069 0.7050 -0.0010 0.5044 -0.4986 0.0014 0.0000 160. (0.00005) RY*( 4)Cl 8 s( 43.63%)p 0.24( 10.43%)d 1.05( 45.95%) 161. (0.00002) RY*( 5)Cl 8 s( 2.07%)p13.77( 28.46%)d33.61( 69.47%) 162. (0.00003) RY*( 6)Cl 8 s( 0.00%)p 1.00( 38.45%)d 1.60( 61.55%) 163. (0.00002) RY*( 7)Cl 8 s( 2.10%)p42.59( 89.47%)d 4.02( 8.43%) 164. (0.00000) RY*( 8)Cl 8 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 165. (0.00000) RY*( 9)Cl 8 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 166. (0.00000) RY*(10)Cl 8 s( 0.04%)p99.99( 3.98%)d99.99( 95.98%) 167. (0.09239) BD*( 1)Al 1 -Br 3 ( 80.93%) 0.8996*Al 1 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 0.0545 0.0000 -0.0657 -0.0624 ( 19.07%) -0.4367*Br 3 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.2029 -0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 -0.0003 -0.0399 0.0005 -0.0355 168. (0.09239) BD*( 1)Al 1 -Br 4 ( 80.93%) 0.8996*Al 1 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 -0.0012 -0.4406 -0.0243 0.0000 0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 -0.0545 0.0000 -0.0657 -0.0624 ( 19.07%) -0.4367*Br 4 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.2031 0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 -0.0003 -0.0398 0.0005 -0.0355 169. (0.15053) BD*( 1)Al 1 -Cl 5 ( 79.20%) 0.8899*Al 1 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5385 0.0237 -0.0003 0.6995 -0.0264 0.0000 0.0001 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 20.80%) -0.4561*Cl 5 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.5000 -0.0143 0.0000 -0.7483 0.0192 0.0000 -0.0002 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 170. (0.15055) BD*( 1)Al 1 -Cl 6 ( 79.20%) 0.8899*Al 1 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5384 0.0237 0.0003 -0.6996 0.0264 0.0000 -0.0001 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 20.80%) -0.4561*Cl 6 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.4998 -0.0143 0.0000 0.7484 -0.0192 0.0000 0.0001 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 171. (0.09239) BD*( 1)Al 2 -Br 3 ( 80.93%) 0.8996*Al 2 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 0.0545 0.0000 0.0657 0.0624 ( 19.07%) -0.4367*Br 3 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.2031 0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 0.0003 0.0398 -0.0005 0.0355 172. (0.09239) BD*( 1)Al 2 -Br 4 ( 80.93%) 0.8996*Al 2 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 -0.0545 0.0000 0.0657 0.0624 ( 19.07%) -0.4367*Br 4 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.2029 -0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 0.0003 0.0399 -0.0005 0.0355 173. (0.15055) BD*( 1)Al 2 -Cl 7 ( 79.20%) 0.8899*Al 2 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5383 -0.0237 -0.0003 0.6996 -0.0264 0.0000 0.0000 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 20.80%) -0.4561*Cl 7 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.4998 0.0143 0.0000 -0.7484 0.0192 0.0000 0.0002 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 174. (0.15053) BD*( 1)Al 2 -Cl 8 ( 79.20%) 0.8899*Al 2 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5386 -0.0237 0.0003 -0.6994 0.0264 0.0000 0.0000 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 20.80%) -0.4561*Cl 8 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.5001 0.0143 0.0000 0.7482 -0.0192 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 135.0 0.0 146.6 0.0 11.6 73.5 180.0 28.5 2. BD ( 1)Al 1 -Br 4 45.0 0.0 33.4 0.0 11.6 106.6 180.0 28.5 3. BD ( 1)Al 1 -Cl 5 90.0 125.2 90.0 127.5 2.2 90.0 303.7 1.6 4. BD ( 1)Al 1 -Cl 6 90.0 234.8 90.0 232.5 2.2 90.0 56.3 1.6 5. BD ( 1)Al 2 -Br 3 135.0 180.0 146.6 180.0 11.6 73.4 0.0 28.5 6. BD ( 1)Al 2 -Br 4 45.0 180.0 33.4 180.0 11.6 106.5 0.0 28.5 7. BD ( 1)Al 2 -Cl 7 90.0 54.8 90.0 52.6 2.2 90.0 236.3 1.6 8. BD ( 1)Al 2 -Cl 8 90.0 305.3 90.0 307.5 2.2 90.0 123.7 1.6 67. LP ( 1)Br 3 -- -- 180.0 0.0 -- -- -- -- 68. LP ( 2)Br 3 -- -- 90.0 270.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 2)Br 4 -- -- 90.0 270.0 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 90.0 213.3 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 90.0 146.7 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 90.0 326.7 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 0.0 0.0 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 90.0 33.3 -- -- -- -- 169. BD*( 1)Al 1 -Cl 5 90.0 125.2 90.0 127.5 2.2 90.0 303.7 1.6 170. BD*( 1)Al 1 -Cl 6 90.0 234.8 90.0 232.5 2.2 90.0 56.3 1.6 173. BD*( 1)Al 2 -Cl 7 90.0 54.8 90.0 52.6 2.2 90.0 236.3 1.6 174. BD*( 1)Al 2 -Cl 8 90.0 305.3 90.0 307.5 2.2 90.0 123.7 1.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 86. RY*( 4)Al 1 1.54 2.23 0.053 1. BD ( 1)Al 1 -Br 3 / 96. RY*( 4)Al 2 2.10 2.23 0.061 1. BD ( 1)Al 1 -Br 3 / 97. RY*( 5)Al 2 0.63 2.33 0.035 1. BD ( 1)Al 1 -Br 3 /167. BD*( 1)Al 1 -Br 3 2.47 1.70 0.059 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.05 1.70 0.053 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 9.17 1.70 0.113 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 7.89 1.70 0.105 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 7 4.77 1.53 0.078 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 8 4.78 1.53 0.079 2. BD ( 1)Al 1 -Br 4 / 86. RY*( 4)Al 1 1.54 2.23 0.053 2. BD ( 1)Al 1 -Br 4 / 96. RY*( 4)Al 2 2.10 2.23 0.061 2. BD ( 1)Al 1 -Br 4 / 97. RY*( 5)Al 2 0.63 2.33 0.035 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.05 1.70 0.053 2. BD ( 1)Al 1 -Br 4 /168. BD*( 1)Al 1 -Br 4 2.48 1.70 0.059 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 7.89 1.70 0.105 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 9.17 1.70 0.113 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 7 4.78 1.53 0.079 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 8 4.78 1.53 0.079 3. BD ( 1)Al 1 -Cl 5 / 86. RY*( 4)Al 1 0.66 1.37 0.027 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Br 3 1.58 0.84 0.033 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Br 4 1.58 0.84 0.033 3. BD ( 1)Al 1 -Cl 5 /169. BD*( 1)Al 1 -Cl 5 0.52 0.66 0.017 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.55 0.66 0.018 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Br 3 0.70 0.84 0.022 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Br 4 0.70 0.84 0.022 4. BD ( 1)Al 1 -Cl 6 / 86. RY*( 4)Al 1 0.66 1.37 0.027 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.58 0.84 0.033 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Br 4 1.58 0.84 0.033 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.55 0.66 0.018 4. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 6 0.52 0.66 0.017 4. BD ( 1)Al 1 -Cl 6 /171. BD*( 1)Al 2 -Br 3 0.70 0.84 0.022 4. BD ( 1)Al 1 -Cl 6 /172. BD*( 1)Al 2 -Br 4 0.70 0.84 0.022 5. BD ( 1)Al 2 -Br 3 / 86. RY*( 4)Al 1 2.10 2.23 0.061 5. BD ( 1)Al 2 -Br 3 / 87. RY*( 5)Al 1 0.63 2.33 0.035 5. BD ( 1)Al 2 -Br 3 / 96. RY*( 4)Al 2 1.54 2.23 0.053 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 9.17 1.70 0.113 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 7.89 1.70 0.105 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 5 4.78 1.53 0.079 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 6 4.77 1.53 0.079 5. BD ( 1)Al 2 -Br 3 /171. BD*( 1)Al 2 -Br 3 2.48 1.70 0.059 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.05 1.70 0.053 6. BD ( 1)Al 2 -Br 4 / 86. RY*( 4)Al 1 2.10 2.23 0.061 6. BD ( 1)Al 2 -Br 4 / 87. RY*( 5)Al 1 0.63 2.33 0.035 6. BD ( 1)Al 2 -Br 4 / 96. RY*( 4)Al 2 1.54 2.23 0.053 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 7.89 1.70 0.105 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 9.17 1.70 0.113 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 5 4.78 1.53 0.079 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 6 4.77 1.53 0.079 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.05 1.70 0.053 6. BD ( 1)Al 2 -Br 4 /172. BD*( 1)Al 2 -Br 4 2.47 1.70 0.059 7. BD ( 1)Al 2 -Cl 7 / 96. RY*( 4)Al 2 0.66 1.37 0.027 7. BD ( 1)Al 2 -Cl 7 /167. BD*( 1)Al 1 -Br 3 0.70 0.84 0.022 7. BD ( 1)Al 2 -Cl 7 /168. BD*( 1)Al 1 -Br 4 0.70 0.84 0.022 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 3 1.58 0.84 0.033 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.58 0.84 0.033 7. BD ( 1)Al 2 -Cl 7 /173. BD*( 1)Al 2 -Cl 7 0.52 0.66 0.017 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.55 0.66 0.018 8. BD ( 1)Al 2 -Cl 8 / 96. RY*( 4)Al 2 0.66 1.37 0.027 8. BD ( 1)Al 2 -Cl 8 /167. BD*( 1)Al 1 -Br 3 0.70 0.84 0.022 8. BD ( 1)Al 2 -Cl 8 /168. BD*( 1)Al 1 -Br 4 0.70 0.84 0.022 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Br 3 1.58 0.84 0.033 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 1.58 0.84 0.033 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.55 0.66 0.018 8. BD ( 1)Al 2 -Cl 8 /174. BD*( 1)Al 2 -Cl 8 0.52 0.66 0.017 9. CR ( 1)Al 1 /169. BD*( 1)Al 1 -Cl 5 0.58 55.59 0.167 9. CR ( 1)Al 1 /170. BD*( 1)Al 1 -Cl 6 0.58 55.59 0.167 9. CR ( 1)Al 1 /171. BD*( 1)Al 2 -Br 3 0.72 55.76 0.183 9. CR ( 1)Al 1 /172. BD*( 1)Al 2 -Br 4 0.72 55.76 0.183 10. CR ( 2)Al 1 /167. BD*( 1)Al 1 -Br 3 1.18 5.07 0.070 10. CR ( 2)Al 1 /168. BD*( 1)Al 1 -Br 4 1.17 5.07 0.070 10. CR ( 2)Al 1 /169. BD*( 1)Al 1 -Cl 5 5.45 4.90 0.151 10. CR ( 2)Al 1 /170. BD*( 1)Al 1 -Cl 6 5.45 4.90 0.151 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 4.07 5.07 0.131 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 4.07 5.07 0.131 11. CR ( 3)Al 1 /167. BD*( 1)Al 1 -Br 3 1.12 3.12 0.054 11. CR ( 3)Al 1 /168. BD*( 1)Al 1 -Br 4 1.12 3.12 0.054 11. CR ( 3)Al 1 /169. BD*( 1)Al 1 -Cl 5 1.01 2.95 0.051 11. CR ( 3)Al 1 /170. BD*( 1)Al 1 -Cl 6 1.02 2.95 0.051 12. CR ( 4)Al 1 /169. BD*( 1)Al 1 -Cl 5 0.94 2.94 0.049 12. CR ( 4)Al 1 /170. BD*( 1)Al 1 -Cl 6 0.94 2.94 0.049 13. CR ( 5)Al 1 /171. BD*( 1)Al 2 -Br 3 0.62 3.12 0.040 13. CR ( 5)Al 1 /172. BD*( 1)Al 2 -Br 4 0.62 3.12 0.040 14. CR ( 1)Al 2 /167. BD*( 1)Al 1 -Br 3 0.72 55.76 0.183 14. CR ( 1)Al 2 /168. BD*( 1)Al 1 -Br 4 0.72 55.76 0.183 14. CR ( 1)Al 2 /173. BD*( 1)Al 2 -Cl 7 0.58 55.59 0.167 14. CR ( 1)Al 2 /174. BD*( 1)Al 2 -Cl 8 0.58 55.59 0.167 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 4.07 5.07 0.131 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 4.07 5.07 0.131 15. CR ( 2)Al 2 /171. BD*( 1)Al 2 -Br 3 1.17 5.07 0.070 15. CR ( 2)Al 2 /172. BD*( 1)Al 2 -Br 4 1.18 5.07 0.070 15. CR ( 2)Al 2 /173. BD*( 1)Al 2 -Cl 7 5.45 4.90 0.151 15. CR ( 2)Al 2 /174. BD*( 1)Al 2 -Cl 8 5.45 4.90 0.151 16. CR ( 3)Al 2 /171. BD*( 1)Al 2 -Br 3 1.12 3.12 0.054 16. CR ( 3)Al 2 /172. BD*( 1)Al 2 -Br 4 1.12 3.12 0.054 16. CR ( 3)Al 2 /173. BD*( 1)Al 2 -Cl 7 1.01 2.95 0.051 16. CR ( 3)Al 2 /174. BD*( 1)Al 2 -Cl 8 1.02 2.95 0.051 17. CR ( 4)Al 2 /173. BD*( 1)Al 2 -Cl 7 0.94 2.94 0.049 17. CR ( 4)Al 2 /174. BD*( 1)Al 2 -Cl 8 0.94 2.94 0.049 18. CR ( 5)Al 2 /167. BD*( 1)Al 1 -Br 3 0.62 3.12 0.040 18. CR ( 5)Al 2 /168. BD*( 1)Al 1 -Br 4 0.62 3.12 0.040 20. CR ( 2)Br 3 / 89. RY*( 7)Al 1 0.79 67.89 0.207 20. CR ( 2)Br 3 / 99. RY*( 7)Al 2 0.79 67.89 0.207 20. CR ( 2)Br 3 /106. RY*( 4)Br 3 0.68 68.29 0.193 20. CR ( 2)Br 3 /167. BD*( 1)Al 1 -Br 3 0.84 67.76 0.218 20. CR ( 2)Br 3 /168. BD*( 1)Al 1 -Br 4 0.97 67.76 0.234 20. CR ( 2)Br 3 /171. BD*( 1)Al 2 -Br 3 0.84 67.76 0.218 20. CR ( 2)Br 3 /172. BD*( 1)Al 2 -Br 4 0.97 67.76 0.234 21. CR ( 3)Br 3 / 86. RY*( 4)Al 1 2.11 9.53 0.127 21. CR ( 3)Br 3 / 87. RY*( 5)Al 1 0.95 9.64 0.086 21. CR ( 3)Br 3 / 96. RY*( 4)Al 2 2.11 9.53 0.127 21. CR ( 3)Br 3 / 97. RY*( 5)Al 2 0.95 9.64 0.086 21. CR ( 3)Br 3 /106. RY*( 4)Br 3 2.86 9.54 0.147 21. CR ( 3)Br 3 /167. BD*( 1)Al 1 -Br 3 2.04 9.00 0.124 21. CR ( 3)Br 3 /168. BD*( 1)Al 1 -Br 4 1.74 9.00 0.114 21. CR ( 3)Br 3 /169. BD*( 1)Al 1 -Cl 5 0.98 8.83 0.086 21. CR ( 3)Br 3 /170. BD*( 1)Al 1 -Cl 6 0.98 8.83 0.086 21. CR ( 3)Br 3 /171. BD*( 1)Al 2 -Br 3 2.04 9.00 0.124 21. CR ( 3)Br 3 /172. BD*( 1)Al 2 -Br 4 1.74 9.00 0.114 21. CR ( 3)Br 3 /173. BD*( 1)Al 2 -Cl 7 0.97 8.83 0.086 21. CR ( 3)Br 3 /174. BD*( 1)Al 2 -Cl 8 0.98 8.83 0.086 22. CR ( 4)Br 3 / 87. RY*( 5)Al 1 0.65 57.42 0.173 22. CR ( 4)Br 3 / 97. RY*( 5)Al 2 0.65 57.42 0.173 22. CR ( 4)Br 3 /108. RY*( 6)Br 3 0.59 56.98 0.164 22. CR ( 4)Br 3 /109. RY*( 7)Br 3 0.53 57.48 0.156 25. CR ( 7)Br 3 /169. BD*( 1)Al 1 -Cl 5 0.79 6.74 0.068 25. CR ( 7)Br 3 /170. BD*( 1)Al 1 -Cl 6 0.79 6.74 0.068 25. CR ( 7)Br 3 /173. BD*( 1)Al 2 -Cl 7 0.79 6.74 0.068 25. CR ( 7)Br 3 /174. BD*( 1)Al 2 -Cl 8 0.79 6.74 0.068 26. CR ( 8)Br 3 /111. RY*( 9)Br 3 1.35 59.60 0.253 27. CR ( 9)Br 3 /167. BD*( 1)Al 1 -Br 3 1.79 6.93 0.102 27. CR ( 9)Br 3 /168. BD*( 1)Al 1 -Br 4 1.23 6.93 0.084 27. CR ( 9)Br 3 /171. BD*( 1)Al 2 -Br 3 1.79 6.93 0.102 27. CR ( 9)Br 3 /172. BD*( 1)Al 2 -Br 4 1.23 6.93 0.084 34. CR ( 2)Br 4 / 89. RY*( 7)Al 1 0.79 67.89 0.207 34. CR ( 2)Br 4 / 99. RY*( 7)Al 2 0.79 67.89 0.207 34. CR ( 2)Br 4 /118. RY*( 4)Br 4 0.68 68.29 0.193 34. CR ( 2)Br 4 /167. BD*( 1)Al 1 -Br 3 0.97 67.76 0.234 34. CR ( 2)Br 4 /168. BD*( 1)Al 1 -Br 4 0.84 67.76 0.218 34. CR ( 2)Br 4 /171. BD*( 1)Al 2 -Br 3 0.97 67.76 0.234 34. CR ( 2)Br 4 /172. BD*( 1)Al 2 -Br 4 0.84 67.76 0.218 35. CR ( 3)Br 4 / 86. RY*( 4)Al 1 2.11 9.53 0.127 35. CR ( 3)Br 4 / 87. RY*( 5)Al 1 0.95 9.64 0.086 35. CR ( 3)Br 4 / 96. RY*( 4)Al 2 2.11 9.53 0.127 35. CR ( 3)Br 4 / 97. RY*( 5)Al 2 0.95 9.64 0.086 35. CR ( 3)Br 4 /118. RY*( 4)Br 4 2.86 9.54 0.147 35. CR ( 3)Br 4 /167. BD*( 1)Al 1 -Br 3 1.74 9.00 0.114 35. CR ( 3)Br 4 /168. BD*( 1)Al 1 -Br 4 2.04 9.00 0.124 35. CR ( 3)Br 4 /169. BD*( 1)Al 1 -Cl 5 0.98 8.83 0.086 35. CR ( 3)Br 4 /170. BD*( 1)Al 1 -Cl 6 0.98 8.83 0.086 35. CR ( 3)Br 4 /171. BD*( 1)Al 2 -Br 3 1.74 9.00 0.114 35. CR ( 3)Br 4 /172. BD*( 1)Al 2 -Br 4 2.04 9.00 0.124 35. CR ( 3)Br 4 /173. BD*( 1)Al 2 -Cl 7 0.98 8.83 0.086 35. CR ( 3)Br 4 /174. BD*( 1)Al 2 -Cl 8 0.98 8.83 0.086 36. CR ( 4)Br 4 / 87. RY*( 5)Al 1 0.65 57.42 0.173 36. CR ( 4)Br 4 / 97. RY*( 5)Al 2 0.65 57.42 0.173 36. CR ( 4)Br 4 /120. RY*( 6)Br 4 0.59 56.98 0.164 36. CR ( 4)Br 4 /121. RY*( 7)Br 4 0.53 57.48 0.156 39. CR ( 7)Br 4 /169. BD*( 1)Al 1 -Cl 5 0.79 6.74 0.068 39. CR ( 7)Br 4 /170. BD*( 1)Al 1 -Cl 6 0.79 6.74 0.068 39. CR ( 7)Br 4 /173. BD*( 1)Al 2 -Cl 7 0.79 6.74 0.068 39. CR ( 7)Br 4 /174. BD*( 1)Al 2 -Cl 8 0.79 6.74 0.068 40. CR ( 8)Br 4 /123. RY*( 9)Br 4 1.35 59.60 0.253 41. CR ( 9)Br 4 /167. BD*( 1)Al 1 -Br 3 1.23 6.93 0.084 41. CR ( 9)Br 4 /168. BD*( 1)Al 1 -Br 4 1.79 6.93 0.102 41. CR ( 9)Br 4 /171. BD*( 1)Al 2 -Br 3 1.23 6.93 0.084 41. CR ( 9)Br 4 /172. BD*( 1)Al 2 -Br 4 1.79 6.93 0.102 67. LP ( 1)Br 3 / 84. RY*( 2)Al 1 4.56 1.39 0.072 67. LP ( 1)Br 3 / 87. RY*( 5)Al 1 0.65 1.59 0.029 67. LP ( 1)Br 3 / 94. RY*( 2)Al 2 4.56 1.39 0.072 67. LP ( 1)Br 3 / 97. RY*( 5)Al 2 0.65 1.59 0.029 67. LP ( 1)Br 3 /103. RY*( 1)Br 3 0.72 1.14 0.026 67. LP ( 1)Br 3 /106. RY*( 4)Br 3 1.08 1.49 0.036 67. LP ( 1)Br 3 /115. RY*( 1)Br 4 3.37 1.14 0.056 67. LP ( 1)Br 3 /168. BD*( 1)Al 1 -Br 4 4.34 0.95 0.058 67. LP ( 1)Br 3 /169. BD*( 1)Al 1 -Cl 5 0.65 0.78 0.021 67. LP ( 1)Br 3 /170. BD*( 1)Al 1 -Cl 6 0.66 0.78 0.021 67. LP ( 1)Br 3 /172. BD*( 1)Al 2 -Br 4 4.34 0.95 0.058 67. LP ( 1)Br 3 /173. BD*( 1)Al 2 -Cl 7 0.66 0.78 0.021 67. LP ( 1)Br 3 /174. BD*( 1)Al 2 -Cl 8 0.66 0.78 0.021 68. LP ( 2)Br 3 / 83. RY*( 1)Al 1 9.78 1.04 0.095 68. LP ( 2)Br 3 / 85. RY*( 3)Al 1 3.89 1.01 0.059 68. LP ( 2)Br 3 / 93. RY*( 1)Al 2 9.77 1.04 0.095 68. LP ( 2)Br 3 / 95. RY*( 3)Al 2 3.89 1.01 0.059 68. LP ( 2)Br 3 /104. RY*( 2)Br 3 5.18 0.85 0.063 68. LP ( 2)Br 3 /107. RY*( 5)Br 3 1.12 1.13 0.034 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 5 25.03 0.57 0.109 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 6 25.04 0.57 0.109 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 7 25.04 0.57 0.109 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 8 25.02 0.57 0.109 69. LP ( 1)Br 4 / 84. RY*( 2)Al 1 4.56 1.39 0.072 69. LP ( 1)Br 4 / 87. RY*( 5)Al 1 0.65 1.59 0.029 69. LP ( 1)Br 4 / 94. RY*( 2)Al 2 4.56 1.39 0.072 69. LP ( 1)Br 4 / 97. RY*( 5)Al 2 0.65 1.59 0.029 69. LP ( 1)Br 4 /103. RY*( 1)Br 3 3.37 1.14 0.056 69. LP ( 1)Br 4 /115. RY*( 1)Br 4 0.72 1.14 0.026 69. LP ( 1)Br 4 /118. RY*( 4)Br 4 1.08 1.49 0.036 69. LP ( 1)Br 4 /167. BD*( 1)Al 1 -Br 3 4.34 0.95 0.058 69. LP ( 1)Br 4 /169. BD*( 1)Al 1 -Cl 5 0.66 0.78 0.021 69. LP ( 1)Br 4 /170. BD*( 1)Al 1 -Cl 6 0.66 0.78 0.021 69. LP ( 1)Br 4 /171. BD*( 1)Al 2 -Br 3 4.34 0.95 0.058 69. LP ( 1)Br 4 /173. BD*( 1)Al 2 -Cl 7 0.65 0.78 0.021 69. LP ( 1)Br 4 /174. BD*( 1)Al 2 -Cl 8 0.66 0.78 0.021 70. LP ( 2)Br 4 / 83. RY*( 1)Al 1 9.77 1.04 0.095 70. LP ( 2)Br 4 / 85. RY*( 3)Al 1 3.89 1.01 0.059 70. LP ( 2)Br 4 / 93. RY*( 1)Al 2 9.78 1.04 0.095 70. LP ( 2)Br 4 / 95. RY*( 3)Al 2 3.89 1.01 0.059 70. LP ( 2)Br 4 /116. RY*( 2)Br 4 5.18 0.85 0.063 70. LP ( 2)Br 4 /119. RY*( 5)Br 4 1.12 1.13 0.034 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 5 25.03 0.57 0.109 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 6 25.03 0.57 0.109 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 7 25.04 0.57 0.109 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 8 25.02 0.57 0.109 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 1.25 0.84 0.029 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Br 3 4.26 0.57 0.045 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 4 4.27 0.57 0.045 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 0.54 1.01 0.021 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Br 3 1.99 0.57 0.030 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Br 4 1.98 0.57 0.030 73. LP ( 3)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.16 0.40 0.045 75. LP ( 2)Cl 6 / 85. RY*( 3)Al 1 1.25 0.84 0.029 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 4.27 0.57 0.045 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 4 4.26 0.57 0.045 76. LP ( 3)Cl 6 / 84. RY*( 2)Al 1 0.54 1.01 0.021 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Br 3 1.98 0.57 0.030 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Br 4 1.99 0.57 0.030 76. LP ( 3)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.16 0.40 0.045 78. LP ( 2)Cl 7 / 95. RY*( 3)Al 2 1.25 0.84 0.029 78. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 3 4.27 0.57 0.045 78. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 4.26 0.57 0.045 79. LP ( 3)Cl 7 / 94. RY*( 2)Al 2 0.54 1.01 0.021 79. LP ( 3)Cl 7 /171. BD*( 1)Al 2 -Br 3 1.98 0.57 0.030 79. LP ( 3)Cl 7 /172. BD*( 1)Al 2 -Br 4 1.99 0.57 0.030 79. LP ( 3)Cl 7 /174. BD*( 1)Al 2 -Cl 8 6.16 0.40 0.045 81. LP ( 2)Cl 8 / 95. RY*( 3)Al 2 1.25 0.84 0.029 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Br 3 4.26 0.57 0.045 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 4 4.27 0.57 0.045 82. LP ( 3)Cl 8 / 94. RY*( 2)Al 2 0.54 1.01 0.021 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Br 3 1.99 0.57 0.030 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 4 1.98 0.57 0.030 82. LP ( 3)Cl 8 /173. BD*( 1)Al 2 -Cl 7 6.16 0.40 0.045 169. BD*( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 3.18 0.47 0.109 169. BD*( 1)Al 1 -Cl 5 / 86. RY*( 4)Al 1 2.16 0.70 0.120 169. BD*( 1)Al 1 -Cl 5 / 88. RY*( 6)Al 1 0.98 0.08 0.029 169. BD*( 1)Al 1 -Cl 5 /104. RY*( 2)Br 3 0.51 0.28 0.038 169. BD*( 1)Al 1 -Cl 5 /105. RY*( 3)Br 3 0.60 0.45 0.053 169. BD*( 1)Al 1 -Cl 5 /116. RY*( 2)Br 4 0.52 0.28 0.038 169. BD*( 1)Al 1 -Cl 5 /117. RY*( 3)Br 4 0.60 0.45 0.053 169. BD*( 1)Al 1 -Cl 5 /127. RY*( 1)Cl 5 1.50 0.55 0.093 169. BD*( 1)Al 1 -Cl 5 /131. RY*( 5)Cl 5 0.71 0.95 0.084 170. BD*( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 3.18 0.47 0.109 170. BD*( 1)Al 1 -Cl 6 / 86. RY*( 4)Al 1 2.17 0.70 0.120 170. BD*( 1)Al 1 -Cl 6 / 88. RY*( 6)Al 1 0.98 0.08 0.029 170. BD*( 1)Al 1 -Cl 6 /104. RY*( 2)Br 3 0.52 0.28 0.038 170. BD*( 1)Al 1 -Cl 6 /105. RY*( 3)Br 3 0.60 0.45 0.053 170. BD*( 1)Al 1 -Cl 6 /116. RY*( 2)Br 4 0.52 0.28 0.038 170. BD*( 1)Al 1 -Cl 6 /117. RY*( 3)Br 4 0.60 0.45 0.053 170. BD*( 1)Al 1 -Cl 6 /137. RY*( 1)Cl 6 1.50 0.55 0.093 170. BD*( 1)Al 1 -Cl 6 /141. RY*( 5)Cl 6 0.71 0.95 0.084 173. BD*( 1)Al 2 -Cl 7 / 93. RY*( 1)Al 2 3.18 0.47 0.109 173. BD*( 1)Al 2 -Cl 7 / 96. RY*( 4)Al 2 2.16 0.70 0.120 173. BD*( 1)Al 2 -Cl 7 / 98. RY*( 6)Al 2 0.98 0.08 0.029 173. BD*( 1)Al 2 -Cl 7 /104. RY*( 2)Br 3 0.52 0.28 0.038 173. BD*( 1)Al 2 -Cl 7 /105. RY*( 3)Br 3 0.60 0.45 0.053 173. BD*( 1)Al 2 -Cl 7 /116. RY*( 2)Br 4 0.52 0.28 0.038 173. BD*( 1)Al 2 -Cl 7 /117. RY*( 3)Br 4 0.60 0.45 0.053 173. BD*( 1)Al 2 -Cl 7 /147. RY*( 1)Cl 7 1.50 0.55 0.093 173. BD*( 1)Al 2 -Cl 7 /151. RY*( 5)Cl 7 0.71 0.95 0.084 174. BD*( 1)Al 2 -Cl 8 / 93. RY*( 1)Al 2 3.18 0.47 0.109 174. BD*( 1)Al 2 -Cl 8 / 96. RY*( 4)Al 2 2.16 0.70 0.120 174. BD*( 1)Al 2 -Cl 8 / 98. RY*( 6)Al 2 0.98 0.08 0.029 174. BD*( 1)Al 2 -Cl 8 /104. RY*( 2)Br 3 0.52 0.28 0.038 174. BD*( 1)Al 2 -Cl 8 /105. RY*( 3)Br 3 0.60 0.45 0.053 174. BD*( 1)Al 2 -Cl 8 /116. RY*( 2)Br 4 0.52 0.28 0.038 174. BD*( 1)Al 2 -Cl 8 /117. RY*( 3)Br 4 0.60 0.45 0.053 174. BD*( 1)Al 2 -Cl 8 /157. RY*( 1)Cl 8 1.50 0.55 0.093 174. BD*( 1)Al 2 -Cl 8 /161. RY*( 5)Cl 8 0.71 0.95 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96691 -1.45403 171(g),172(v),174(v),173(v) 167(g),96(v),168(g),86(g) 97(v) 2. BD ( 1)Al 1 -Br 4 1.96690 -1.45400 172(g),171(v),174(v),173(v) 168(g),96(v),167(g),86(g) 97(v) 3. BD ( 1)Al 1 -Cl 5 1.97825 -0.59169 168(g),167(g),171(v),172(v) 86(g),170(g),169(g) 4. BD ( 1)Al 1 -Cl 6 1.97824 -0.59168 167(g),168(g),171(v),172(v) 86(g),169(g),170(g) 5. BD ( 1)Al 2 -Br 3 1.96690 -1.45397 167(g),168(v),169(v),170(v) 171(g),86(v),172(g),96(g) 87(v) 6. BD ( 1)Al 2 -Br 4 1.96691 -1.45405 168(g),167(v),169(v),170(v) 172(g),86(v),171(g),96(g) 87(v) 7. BD ( 1)Al 2 -Cl 7 1.97825 -0.59168 171(g),172(g),167(v),168(v) 96(g),174(g),173(g) 8. BD ( 1)Al 2 -Cl 8 1.97824 -0.59168 171(g),172(g),168(v),167(v) 96(g),173(g),174(g) 9. CR ( 1)Al 1 1.99999 -55.51918 171(v),172(v),169(g),170(g) 10. CR ( 2)Al 1 1.99376 -4.82508 169(g),170(g),172(v),171(v) 167(g),168(g) 11. CR ( 3)Al 1 1.99709 -2.87623 167(g),168(g),170(g),169(g) 12. CR ( 4)Al 1 1.99932 -2.86741 170(g),169(g) 13. CR ( 5)Al 1 1.99874 -2.87154 172(v),171(v) 14. CR ( 1)Al 2 1.99999 -55.51917 167(v),168(v),173(g),174(g) 15. CR ( 2)Al 2 1.99376 -4.82508 174(g),173(g),168(v),167(v) 172(g),171(g) 16. CR ( 3)Al 2 1.99709 -2.87622 172(g),171(g),174(g),173(g) 17. CR ( 4)Al 2 1.99932 -2.86740 173(g),174(g) 18. CR ( 5)Al 2 1.99874 -2.87153 167(v),168(v) 19. CR ( 1)Br 3 2.00000 -476.39440 20. CR ( 2)Br 3 1.99986 -67.51232 168(v),172(v),167(g),171(g) 89(v),99(v),106(g),97(v) 87(v) 21. CR ( 3)Br 3 1.99820 -8.75918 106(g),167(g),171(g),86(v) 96(v),168(v),172(v),169(v) 174(v),170(v),173(v),97(v) 87(v) 22. CR ( 4)Br 3 1.99990 -56.53588 87(v),97(v),108(g),109(g) 23. CR ( 5)Br 3 1.99926 -6.68044 24. CR ( 6)Br 3 1.99998 -56.53506 25. CR ( 7)Br 3 1.99934 -6.67170 169(v),170(v),173(v),174(v) 26. CR ( 8)Br 3 1.99988 -56.53554 111(g) 27. CR ( 9)Br 3 1.99841 -6.68356 167(g),171(g),168(v),172(v) 28. CR ( 10)Br 3 1.99971 -2.83456 29. CR ( 11)Br 3 1.99954 -2.85157 30. CR ( 12)Br 3 1.99985 -2.83590 31. CR ( 13)Br 3 1.99980 -2.83600 32. CR ( 14)Br 3 1.99972 -2.84420 33. CR ( 1)Br 4 2.00000 -476.39441 34. CR ( 2)Br 4 1.99986 -67.51226 171(v),167(v),172(g),168(g) 99(v),89(v),118(g),87(v) 97(v) 35. CR ( 3)Br 4 1.99820 -8.75926 118(g),172(g),168(g),86(v) 96(v),171(v),167(v),173(v) 169(v),174(v),170(v),87(v) 97(v) 36. CR ( 4)Br 4 1.99990 -56.53588 97(v),87(v),120(g),121(g) 37. CR ( 5)Br 4 1.99926 -6.68045 38. CR ( 6)Br 4 1.99998 -56.53507 39. CR ( 7)Br 4 1.99934 -6.67171 173(v),170(v),174(v),169(v) 40. CR ( 8)Br 4 1.99988 -56.53555 123(g) 41. CR ( 9)Br 4 1.99841 -6.68357 168(g),172(g),171(v),167(v) 42. CR ( 10)Br 4 1.99971 -2.83457 43. CR ( 11)Br 4 1.99954 -2.85158 44. CR ( 12)Br 4 1.99985 -2.83591 45. CR ( 13)Br 4 1.99980 -2.83601 46. CR ( 14)Br 4 1.99972 -2.84421 47. CR ( 1)Cl 5 2.00000 -100.59131 48. CR ( 2)Cl 5 1.99988 -10.16425 49. CR ( 3)Cl 5 1.99998 -7.21008 50. CR ( 4)Cl 5 1.99997 -7.21134 51. CR ( 5)Cl 5 1.99999 -7.20875 52. CR ( 1)Cl 6 2.00000 -100.59133 53. CR ( 2)Cl 6 1.99988 -10.16420 54. CR ( 3)Cl 6 1.99998 -7.21007 55. CR ( 4)Cl 6 1.99997 -7.21134 56. CR ( 5)Cl 6 1.99999 -7.20874 57. CR ( 1)Cl 7 2.00000 -100.59131 58. CR ( 2)Cl 7 1.99988 -10.16421 59. CR ( 3)Cl 7 1.99998 -7.21006 60. CR ( 4)Cl 7 1.99997 -7.21133 61. CR ( 5)Cl 7 1.99999 -7.20873 62. CR ( 1)Cl 8 2.00000 -100.59132 63. CR ( 2)Cl 8 1.99988 -10.16422 64. CR ( 3)Cl 8 1.99998 -7.21007 65. CR ( 4)Cl 8 1.99997 -7.21134 66. CR ( 5)Cl 8 1.99999 -7.20874 67. LP ( 1)Br 3 1.92337 -0.70977 94(v),84(v),172(v),168(v) 115(r),106(g),103(g),173(v) 174(v),170(v),169(v),87(v) 97(v) 68. LP ( 2)Br 3 1.76205 -0.50017 173(v),170(v),169(v),174(v) 83(v),93(v),104(g),95(v) 85(v),107(g) 69. LP ( 1)Br 4 1.92337 -0.70977 84(v),94(v),167(v),171(v) 103(r),118(g),115(g),169(v) 174(v),170(v),173(v),97(v) 87(v) 70. LP ( 2)Br 4 1.76205 -0.50018 173(v),169(v),170(v),174(v) 93(v),83(v),116(g),85(v) 95(v),119(g) 71. LP ( 1)Cl 5 1.99501 -0.87506 72. LP ( 2)Cl 5 1.95358 -0.32850 168(v),167(v),85(v) 73. LP ( 3)Cl 5 1.94584 -0.32636 170(v),167(v),168(v),84(v) 74. LP ( 1)Cl 6 1.99501 -0.87506 75. LP ( 2)Cl 6 1.95359 -0.32850 167(v),168(v),85(v) 76. LP ( 3)Cl 6 1.94585 -0.32636 169(v),168(v),167(v),84(v) 77. LP ( 1)Cl 7 1.99501 -0.87505 78. LP ( 2)Cl 7 1.95358 -0.32849 171(v),172(v),95(v) 79. LP ( 3)Cl 7 1.94585 -0.32635 174(v),172(v),171(v),94(v) 80. LP ( 1)Cl 8 1.99501 -0.87505 81. LP ( 2)Cl 8 1.95358 -0.32849 172(v),171(v),95(v) 82. LP ( 3)Cl 8 1.94585 -0.32635 173(v),171(v),172(v),94(v) 83. RY*( 1)Al 1 0.04949 0.54020 84. RY*( 2)Al 1 0.02304 0.68281 85. RY*( 3)Al 1 0.01907 0.51035 86. RY*( 4)Al 1 0.01727 0.77398 87. RY*( 5)Al 1 0.00781 0.88061 88. RY*( 6)Al 1 0.00222 0.15196 89. RY*( 7)Al 1 0.00124 0.37586 90. RY*( 8)Al 1 0.00072 0.40067 91. RY*( 9)Al 1 0.00027 0.77554 92. RY*( 10)Al 1 0.00009 1.82903 93. RY*( 1)Al 2 0.04950 0.54021 94. RY*( 2)Al 2 0.02304 0.68282 95. RY*( 3)Al 2 0.01907 0.51035 96. RY*( 4)Al 2 0.01727 0.77398 97. RY*( 5)Al 2 0.00781 0.88065 98. RY*( 6)Al 2 0.00222 0.15196 99. RY*( 7)Al 2 0.00124 0.37582 100. RY*( 8)Al 2 0.00072 0.40062 101. RY*( 9)Al 2 0.00027 0.77555 102. RY*( 10)Al 2 0.00009 1.82902 103. RY*( 1)Br 3 0.02525 0.43149 104. RY*( 2)Br 3 0.00942 0.34810 105. RY*( 3)Br 3 0.00353 0.52622 106. RY*( 4)Br 3 0.00273 0.77652 107. RY*( 5)Br 3 0.00127 0.62781 108. RY*( 6)Br 3 0.00096 0.44389 109. RY*( 7)Br 3 0.00066 0.94137 110. RY*( 8)Br 3 0.00037 1.28258 111. RY*( 9)Br 3 0.00027 3.06675 112. RY*( 10)Br 3 0.00004 1.66716 113. RY*( 11)Br 3 0.00000 38.01417 114. RY*( 12)Br 3 0.00000 47.77389 115. RY*( 1)Br 4 0.02525 0.43148 116. RY*( 2)Br 4 0.00942 0.34809 117. RY*( 3)Br 4 0.00353 0.52622 118. RY*( 4)Br 4 0.00273 0.77656 119. RY*( 5)Br 4 0.00127 0.62781 120. RY*( 6)Br 4 0.00096 0.44389 121. RY*( 7)Br 4 0.00066 0.94138 122. RY*( 8)Br 4 0.00037 1.28250 123. RY*( 9)Br 4 0.00027 3.06714 124. RY*( 10)Br 4 0.00004 1.66720 125. RY*( 11)Br 4 0.00000 38.01396 126. RY*( 12)Br 4 0.00000 47.77375 127. RY*( 1)Cl 5 0.00045 0.62280 128. RY*( 2)Cl 5 0.00017 0.76461 129. RY*( 3)Cl 5 0.00016 0.66782 130. RY*( 4)Cl 5 0.00005 0.77811 131. RY*( 5)Cl 5 0.00002 1.01928 132. RY*( 6)Cl 5 0.00003 0.79396 133. RY*( 7)Cl 5 0.00002 0.66456 134. RY*( 8)Cl 5 0.00000 0.86457 135. RY*( 9)Cl 5 0.00000 4.19661 136. RY*( 10)Cl 5 0.00000 0.85607 137. RY*( 1)Cl 6 0.00045 0.62273 138. RY*( 2)Cl 6 0.00017 0.76469 139. RY*( 3)Cl 6 0.00016 0.66786 140. RY*( 4)Cl 6 0.00005 0.77800 141. RY*( 5)Cl 6 0.00002 1.01923 142. RY*( 6)Cl 6 0.00003 0.79394 143. RY*( 7)Cl 6 0.00002 0.66470 144. RY*( 8)Cl 6 0.00000 0.86456 145. RY*( 9)Cl 6 0.00000 4.19663 146. RY*( 10)Cl 6 0.00000 0.85609 147. RY*( 1)Cl 7 0.00045 0.62281 148. RY*( 2)Cl 7 0.00017 0.76467 149. RY*( 3)Cl 7 0.00016 0.66785 150. RY*( 4)Cl 7 0.00005 0.77802 151. RY*( 5)Cl 7 0.00002 1.01917 152. RY*( 6)Cl 7 0.00003 0.79397 153. RY*( 7)Cl 7 0.00002 0.66473 154. RY*( 8)Cl 7 0.00000 0.86456 155. RY*( 9)Cl 7 0.00000 4.19663 156. RY*( 10)Cl 7 0.00000 0.85609 157. RY*( 1)Cl 8 0.00045 0.62281 158. RY*( 2)Cl 8 0.00017 0.76457 159. RY*( 3)Cl 8 0.00016 0.66781 160. RY*( 4)Cl 8 0.00005 0.77787 161. RY*( 5)Cl 8 0.00002 1.01940 162. RY*( 6)Cl 8 0.00003 0.79399 163. RY*( 7)Cl 8 0.00002 0.66466 164. RY*( 8)Cl 8 0.00000 0.86456 165. RY*( 9)Cl 8 0.00000 4.19663 166. RY*( 10)Cl 8 0.00000 0.85612 167. BD*( 1)Al 1 -Br 3 0.09239 0.24402 168. BD*( 1)Al 1 -Br 4 0.09239 0.24403 169. BD*( 1)Al 1 -Cl 5 0.15053 0.07151 170(g),173(r),174(r),83(g) 86(g),127(g),88(g),131(g) 105(v),117(v) 170. BD*( 1)Al 1 -Cl 6 0.15055 0.07152 169(g),174(r),173(r),83(g) 86(g),137(g),88(g),141(g) 117(v),105(v) 171. BD*( 1)Al 2 -Br 3 0.09239 0.24403 172. BD*( 1)Al 2 -Br 4 0.09239 0.24401 173. BD*( 1)Al 2 -Cl 7 0.15055 0.07152 174(g),169(r),170(r),93(g) 96(g),147(g),98(g),151(g) 105(v),117(v) 174. BD*( 1)Al 2 -Cl 8 0.15053 0.07152 173(g),170(r),169(r),93(g) 96(g),157(g),98(g),161(g) 105(v),117(v) ------------------------------- Total Lewis 162.69315 ( 99.2031%) Valence non-Lewis 0.97173 ( 0.5925%) Rydberg non-Lewis 0.33512 ( 0.2043%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.985882186 0.986077023 0.000146492 2 13 -0.985823615 -0.986099626 0.000169517 3 35 1.149299418 -1.149454543 0.000044094 4 35 -1.149359939 1.149461155 -0.000351311 5 17 -0.009838808 -0.009853703 -0.019610321 6 17 -0.009835584 -0.009829424 0.019604200 7 17 0.009828555 0.009849088 -0.019604643 8 17 0.009847787 0.009850031 0.019601973 ------------------------------------------------------------------- Cartesian Forces: Max 1.149461155 RMS 0.618307127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.057933406 RMS 0.365371358 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.57528302D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.04486016 RMS(Int)= 0.00046205 Iteration 2 RMS(Cart)= 0.00066346 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91621 1.05793 0.00000 0.14753 0.14753 3.06374 R2 2.91628 1.05778 0.00000 0.14753 0.14753 3.06381 R3 4.23299 -0.02405 0.00000 -0.00558 -0.00558 4.22741 R4 4.23299 -0.02403 0.00000 -0.00558 -0.00558 4.22741 R5 2.91631 1.05773 0.00000 0.14752 0.14752 3.06384 R6 2.91620 1.05793 0.00000 0.14753 0.14753 3.06373 R7 4.23299 -0.02404 0.00000 -0.00558 -0.00558 4.22741 R8 4.23299 -0.02405 0.00000 -0.00558 -0.00558 4.22741 A1 1.57083 0.11320 0.00000 0.02524 0.02525 1.59608 A2 1.99130 -0.02630 0.00000 -0.00577 -0.00579 1.98551 A3 1.99091 -0.02626 0.00000 -0.00576 -0.00578 1.98513 A4 1.99107 -0.02630 0.00000 -0.00577 -0.00579 1.98529 A5 1.99094 -0.02626 0.00000 -0.00577 -0.00578 1.98516 A6 1.91148 0.00312 0.00000 0.00041 0.00036 1.91183 A7 1.57082 0.11321 0.00000 0.02524 0.02525 1.59607 A8 1.99085 -0.02629 0.00000 -0.00577 -0.00578 1.98506 A9 1.99117 -0.02629 0.00000 -0.00577 -0.00578 1.98539 A10 1.99129 -0.02629 0.00000 -0.00577 -0.00578 1.98551 A11 1.99112 -0.02629 0.00000 -0.00577 -0.00578 1.98533 A12 1.91132 0.00313 0.00000 0.00041 0.00036 1.91168 A13 1.57076 -0.11319 0.00000 -0.02524 -0.02525 1.54551 A14 1.57077 -0.11322 0.00000 -0.02524 -0.02525 1.54552 D1 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D2 2.03399 0.02132 0.00000 0.00488 0.00485 2.03885 D3 -2.03410 -0.02130 0.00000 -0.00487 -0.00485 -2.03895 D4 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D5 -2.03420 -0.02129 0.00000 -0.00487 -0.00485 -2.03904 D6 2.03408 0.02131 0.00000 0.00487 0.00485 2.03893 D7 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D8 -2.03413 -0.02128 0.00000 -0.00487 -0.00485 -2.03897 D9 2.03436 0.02130 0.00000 0.00487 0.00485 2.03921 D10 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D11 2.03373 0.02134 0.00000 0.00488 0.00486 2.03859 D12 -2.03440 -0.02130 0.00000 -0.00487 -0.00485 -2.03925 Item Value Threshold Converged? Maximum Force 1.057933 0.000450 NO RMS Force 0.365371 0.000300 NO Maximum Displacement 0.092984 0.001800 NO RMS Displacement 0.044635 0.001200 NO Predicted change in Energy=-5.799924D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.477503 5.297075 -4.060153 2 13 0 6.876851 3.696409 -4.060149 3 35 0 8.498034 3.675945 -4.060147 4 35 0 6.856336 5.317536 -4.060434 5 17 0 9.389698 6.210084 -2.232944 6 17 0 9.390062 6.209293 -5.887578 7 17 0 5.964800 2.783753 -2.232689 8 17 0 5.964140 2.783455 -5.887129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.263674 0.000000 3 Br 1.621260 1.621313 0.000000 4 Br 1.621296 1.621257 2.321637 0.000000 5 Cl 2.237047 3.996454 3.248938 3.248736 0.000000 6 Cl 2.237049 3.996288 3.248549 3.248608 3.654634 7 Cl 3.996259 2.237048 3.248520 3.248929 4.844550 8 Cl 3.996638 2.237047 3.248849 3.248753 6.068715 6 7 8 6 Cl 0.000000 7 Cl 6.068357 0.000000 8 Cl 4.844925 3.654440 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 -1.131864 0.000023 -0.000086 2 13 0 1.131811 0.000042 0.000147 3 35 0 0.000055 -0.000014 -1.160795 4 35 0 -0.000118 -0.000200 1.160842 5 17 0 -2.422490 1.827223 0.000271 6 17 0 -2.422163 -1.827411 -0.000387 7 17 0 2.422060 1.827510 -0.000221 8 17 0 2.422762 -1.826929 0.000193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7435147 0.4583582 0.3724424 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2211.4995890210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.41D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.16326092 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.731625635 0.731764505 0.000101835 2 13 -0.731582749 -0.731786155 0.000127972 3 35 0.848027066 -0.848125906 0.000033755 4 35 -0.848071813 0.848132233 -0.000255844 5 17 -0.009717284 -0.009731430 -0.019126738 6 17 -0.009714362 -0.009708730 0.019121854 7 17 0.009707731 0.009727076 -0.019121699 8 17 0.009725777 0.009728407 0.019118865 ------------------------------------------------------------------- Cartesian Forces: Max 0.848132233 RMS 0.457380211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.781028185 RMS 0.269460493 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.50D-01 DEPred=-5.80D-01 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0094D-01 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05834814 RMS(Int)= 0.03232678 Iteration 2 RMS(Cart)= 0.03094560 RMS(Int)= 0.00011015 Iteration 3 RMS(Cart)= 0.00005159 RMS(Int)= 0.00010521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06374 0.78102 0.29506 0.00000 0.29506 3.35880 R2 3.06381 0.78092 0.29505 0.00000 0.29505 3.35886 R3 4.22741 -0.02356 -0.01116 0.00000 -0.01116 4.21624 R4 4.22741 -0.02354 -0.01115 0.00000 -0.01115 4.21626 R5 3.06384 0.78089 0.29505 0.00000 0.29505 3.35888 R6 3.06373 0.78103 0.29506 0.00000 0.29506 3.35880 R7 4.22741 -0.02355 -0.01116 0.00000 -0.01116 4.21625 R8 4.22741 -0.02355 -0.01116 0.00000 -0.01116 4.21625 A1 1.59608 0.07548 0.05049 0.00000 0.05051 1.64660 A2 1.98551 -0.01777 -0.01157 0.00000 -0.01164 1.97388 A3 1.98513 -0.01774 -0.01155 0.00000 -0.01162 1.97351 A4 1.98529 -0.01777 -0.01157 0.00000 -0.01164 1.97365 A5 1.98516 -0.01774 -0.01155 0.00000 -0.01162 1.97354 A6 1.91183 0.00233 0.00071 0.00000 0.00040 1.91223 A7 1.59607 0.07550 0.05050 0.00000 0.05052 1.64659 A8 1.98506 -0.01776 -0.01156 0.00000 -0.01163 1.97344 A9 1.98539 -0.01776 -0.01156 0.00000 -0.01163 1.97376 A10 1.98551 -0.01777 -0.01157 0.00000 -0.01163 1.97387 A11 1.98533 -0.01776 -0.01157 0.00000 -0.01163 1.97370 A12 1.91168 0.00234 0.00072 0.00000 0.00040 1.91209 A13 1.54551 -0.07548 -0.05049 0.00000 -0.05051 1.49500 A14 1.54552 -0.07550 -0.05050 0.00000 -0.05052 1.49500 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D2 2.03885 0.01383 0.00971 0.00000 0.00957 2.04842 D3 -2.03895 -0.01382 -0.00970 0.00000 -0.00956 -2.04852 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D5 -2.03904 -0.01381 -0.00969 0.00000 -0.00956 -2.04860 D6 2.03893 0.01383 0.00970 0.00000 0.00957 2.04849 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D8 -2.03897 -0.01381 -0.00969 0.00000 -0.00956 -2.04853 D9 2.03921 0.01382 0.00970 0.00000 0.00956 2.04877 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D11 2.03859 0.01385 0.00971 0.00000 0.00958 2.04817 D12 -2.03925 -0.01382 -0.00970 0.00000 -0.00956 -2.04881 Item Value Threshold Converged? Maximum Force 0.781028 0.000450 NO RMS Force 0.269460 0.000300 NO Maximum Displacement 0.190720 0.001800 NO RMS Displacement 0.087955 0.001200 NO Predicted change in Energy=-6.049455D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.531566 5.351148 -4.060158 2 13 0 6.822787 3.642332 -4.060145 3 35 0 8.598957 3.575025 -4.060139 4 35 0 6.755411 5.418453 -4.060459 5 17 0 9.441095 6.261479 -2.237510 6 17 0 9.441461 6.260712 -5.883012 7 17 0 5.913403 2.732358 -2.237243 8 17 0 5.912744 2.732042 -5.882557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.416605 0.000000 3 Br 1.777401 1.777444 0.000000 4 Br 1.777430 1.777398 2.607084 0.000000 5 Cl 2.231140 4.127646 3.353835 3.353615 0.000000 6 Cl 2.231146 4.127495 3.353445 3.353501 3.645502 7 Cl 4.127452 2.231144 3.353392 3.353833 4.989920 8 Cl 4.127844 2.231142 3.353740 3.353645 6.180013 6 7 8 6 Cl 0.000000 7 Cl 6.179653 0.000000 8 Cl 4.990327 3.645315 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 -1.208328 0.000031 -0.000092 2 13 0 1.208277 0.000037 0.000150 3 35 0 0.000073 0.000013 -1.303519 4 35 0 -0.000133 -0.000241 1.303565 5 17 0 -2.495158 1.822682 0.000286 6 17 0 -2.494885 -1.822820 -0.000422 7 17 0 2.494763 1.822935 -0.000170 8 17 0 2.495442 -1.822380 0.000165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6895600 0.4150083 0.3573457 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2096.2901132698 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000002 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.86442173 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.404595330 0.404663937 0.000046650 2 13 -0.404572933 -0.404682539 0.000073800 3 35 0.454687997 -0.454721564 0.000019335 4 35 -0.454711857 0.454726061 -0.000133451 5 17 -0.010077513 -0.010090962 -0.018585695 6 17 -0.010075691 -0.010070889 0.018583032 7 17 0.010069159 0.010087321 -0.018582036 8 17 0.010085508 0.010088633 0.018578365 ------------------------------------------------------------------- Cartesian Forces: Max 0.454726061 RMS 0.248675092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420645690 RMS 0.144856018 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68173. Iteration 1 RMS(Cart)= 0.06004786 RMS(Int)= 0.10081028 Iteration 2 RMS(Cart)= 0.06458287 RMS(Int)= 0.03219183 Iteration 3 RMS(Cart)= 0.03078978 RMS(Int)= 0.00031156 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00031155 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35880 0.42064 0.49622 0.00000 0.49622 3.85502 R2 3.35886 0.42060 0.49620 0.00000 0.49620 3.85505 R3 4.21624 -0.02341 -0.01877 0.00000 -0.01877 4.19747 R4 4.21626 -0.02340 -0.01876 0.00000 -0.01876 4.19750 R5 3.35888 0.42058 0.49619 0.00000 0.49619 3.85507 R6 3.35880 0.42065 0.49622 0.00000 0.49622 3.85501 R7 4.21625 -0.02340 -0.01876 0.00000 -0.01876 4.19749 R8 4.21625 -0.02340 -0.01877 0.00000 -0.01877 4.19748 A1 1.64660 0.02744 0.08495 0.00000 0.08499 1.73159 A2 1.97388 -0.00708 -0.01957 0.00000 -0.01978 1.95410 A3 1.97351 -0.00705 -0.01954 0.00000 -0.01974 1.95377 A4 1.97365 -0.00707 -0.01957 0.00000 -0.01977 1.95388 A5 1.97354 -0.00705 -0.01954 0.00000 -0.01975 1.95380 A6 1.91223 0.00250 0.00067 0.00000 -0.00026 1.91198 A7 1.64659 0.02744 0.08496 0.00000 0.08500 1.73159 A8 1.97344 -0.00706 -0.01956 0.00000 -0.01976 1.95367 A9 1.97376 -0.00707 -0.01956 0.00000 -0.01977 1.95399 A10 1.97387 -0.00708 -0.01956 0.00000 -0.01977 1.95410 A11 1.97370 -0.00707 -0.01956 0.00000 -0.01977 1.95394 A12 1.91209 0.00251 0.00068 0.00000 -0.00025 1.91184 A13 1.49500 -0.02744 -0.08495 0.00000 -0.08499 1.41000 A14 1.49500 -0.02744 -0.08496 0.00000 -0.08500 1.41001 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D2 2.04842 0.00411 0.01610 0.00000 0.01570 2.06412 D3 -2.04852 -0.00411 -0.01608 0.00000 -0.01569 -2.06421 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D5 -2.04860 -0.00410 -0.01608 0.00000 -0.01569 -2.06429 D6 2.04849 0.00411 0.01609 0.00000 0.01570 2.06419 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D8 -2.04853 -0.00410 -0.01607 0.00000 -0.01568 -2.06421 D9 2.04877 0.00410 0.01608 0.00000 0.01569 2.06446 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D11 2.04817 0.00412 0.01611 0.00000 0.01572 2.06389 D12 -2.04881 -0.00410 -0.01608 0.00000 -0.01569 -2.06450 Item Value Threshold Converged? Maximum Force 0.420646 0.000450 NO RMS Force 0.144856 0.000300 NO Maximum Displacement 0.334262 0.001800 NO RMS Displacement 0.144241 0.001200 NO Predicted change in Energy=-2.299743D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.611949 5.431545 -4.060166 2 13 0 6.742406 3.561930 -4.060138 3 35 0 8.775837 3.398151 -4.060122 4 35 0 6.578527 5.595321 -4.060500 5 17 0 9.517591 6.337973 -2.245789 6 17 0 9.517962 6.337244 -5.874737 7 17 0 5.836903 2.655867 -2.245499 8 17 0 5.836249 2.655521 -5.874272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.643984 0.000000 3 Br 2.039988 2.040016 0.000000 4 Br 2.040006 2.039984 3.107366 0.000000 5 Cl 2.221207 4.324342 3.533349 3.533101 0.000000 6 Cl 2.221220 4.324216 3.532965 3.533013 3.628948 7 Cl 4.324151 2.221216 3.532870 3.533359 5.206282 8 Cl 4.324558 2.221211 3.533245 3.533153 6.346544 6 7 8 6 Cl 0.000000 7 Cl 6.346187 0.000000 8 Cl 5.206736 3.628773 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 -1.322017 0.000042 -0.000105 2 13 0 1.321967 0.000030 0.000159 3 35 0 0.000109 0.000159 -1.553661 4 35 0 -0.000163 -0.000406 1.553705 5 17 0 -2.603317 1.814438 0.000407 6 17 0 -2.603118 -1.814510 -0.000589 7 17 0 2.602965 1.814649 0.000025 8 17 0 2.603618 -1.814123 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6005702 0.3550899 0.3363079 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1937.4885119966 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.32D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000004 0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.37298087 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.152278664 0.152299091 0.000006065 2 13 -0.152270872 -0.152312866 0.000029793 3 35 0.137433495 -0.137431409 0.000006208 4 35 -0.137441820 0.137433031 -0.000036917 5 17 -0.011480014 -0.011493304 -0.018398473 6 17 -0.011480759 -0.011476997 0.018398968 7 17 0.011473455 0.011490952 -0.018397125 8 17 0.011487850 0.011491502 0.018391481 ------------------------------------------------------------------- Cartesian Forces: Max 0.152312866 RMS 0.084343478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133276193 RMS 0.046683498 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99996. Iteration 1 RMS(Cart)= 0.06263634 RMS(Int)= 0.10085505 Iteration 2 RMS(Cart)= 0.06296509 RMS(Int)= 0.03224020 Iteration 3 RMS(Cart)= 0.03013346 RMS(Int)= 0.00038358 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00038358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85502 0.13328 0.49619 0.00000 0.49619 4.35121 R2 3.85505 0.13327 0.49617 0.00000 0.49617 4.35123 R3 4.19747 -0.02440 -0.01877 0.00000 -0.01877 4.17870 R4 4.19750 -0.02439 -0.01876 0.00000 -0.01876 4.17874 R5 3.85507 0.13327 0.49617 0.00000 0.49617 4.35124 R6 3.85501 0.13328 0.49619 0.00000 0.49619 4.35121 R7 4.19749 -0.02439 -0.01876 0.00000 -0.01876 4.17873 R8 4.19748 -0.02440 -0.01877 0.00000 -0.01877 4.17871 A1 1.73159 -0.01084 0.08499 0.00000 0.08501 1.81660 A2 1.95410 0.00112 -0.01978 0.00000 -0.02005 1.93405 A3 1.95377 0.00113 -0.01974 0.00000 -0.02002 1.93375 A4 1.95388 0.00113 -0.01977 0.00000 -0.02004 1.93384 A5 1.95380 0.00113 -0.01975 0.00000 -0.02002 1.93378 A6 1.91198 0.00505 -0.00026 0.00000 -0.00140 1.91057 A7 1.73159 -0.01084 0.08499 0.00000 0.08502 1.81660 A8 1.95367 0.00114 -0.01976 0.00000 -0.02003 1.93364 A9 1.95399 0.00112 -0.01976 0.00000 -0.02004 1.93396 A10 1.95410 0.00111 -0.01977 0.00000 -0.02004 1.93406 A11 1.95394 0.00112 -0.01977 0.00000 -0.02004 1.93390 A12 1.91184 0.00506 -0.00025 0.00000 -0.00139 1.91045 A13 1.41000 0.01084 -0.08499 0.00000 -0.08501 1.32499 A14 1.41001 0.01084 -0.08499 0.00000 -0.08502 1.32499 D1 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D2 2.06412 -0.00416 0.01570 0.00000 0.01523 2.07935 D3 -2.06421 0.00416 -0.01569 0.00000 -0.01522 -2.07943 D4 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D5 -2.06429 0.00417 -0.01569 0.00000 -0.01521 -2.07950 D6 2.06419 -0.00416 0.01570 0.00000 0.01522 2.07941 D7 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D8 -2.06421 0.00417 -0.01568 0.00000 -0.01521 -2.07942 D9 2.06446 -0.00417 0.01569 0.00000 0.01522 2.07967 D10 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D11 2.06389 -0.00415 0.01572 0.00000 0.01524 2.07913 D12 -2.06450 0.00417 -0.01569 0.00000 -0.01521 -2.07971 Item Value Threshold Converged? Maximum Force 0.133276 0.000450 NO RMS Force 0.046683 0.000300 NO Maximum Displacement 0.349841 0.001800 NO RMS Displacement 0.140315 0.001200 NO Predicted change in Energy=-3.081866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.678610 5.498219 -4.060174 2 13 0 6.675747 3.495249 -4.060133 3 35 0 8.960961 3.213033 -4.060100 4 35 0 6.393399 5.780432 -4.060538 5 17 0 9.581097 6.401473 -2.254798 6 17 0 9.581471 6.400781 -5.865734 7 17 0 5.773393 2.592367 -2.254488 8 17 0 5.772746 2.591996 -5.865260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.832551 0.000000 3 Br 2.302563 2.302575 0.000000 4 Br 2.302570 2.302559 3.630965 0.000000 5 Cl 2.211275 4.488477 3.716158 3.715886 0.000000 6 Cl 2.211294 4.488379 3.715788 3.715827 3.610936 7 Cl 4.488292 2.211288 3.715650 3.716179 5.385898 8 Cl 4.488709 2.211281 3.716047 3.715959 6.484681 6 7 8 6 Cl 0.000000 7 Cl 6.484333 0.000000 8 Cl 5.386393 3.610773 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 -1.416299 0.000125 0.000048 2 13 0 1.416252 -0.000173 0.000023 3 35 0 0.000157 1.815460 -0.002051 4 35 0 -0.000205 -1.815503 0.001792 5 17 0 -2.693109 0.001879 1.805455 6 17 0 -2.692970 -0.001625 -1.805480 7 17 0 2.692790 0.002162 1.805637 8 17 0 2.693423 -0.002291 -1.805133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177218 0.3201356 0.3076077 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1810.6689708922 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.69D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707545 -0.706668 0.000001 0.000008 Ang= -89.93 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.50601598 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.060991831 0.060998809 -0.000007843 2 13 -0.060988858 -0.061009328 0.000013425 3 35 0.015481621 -0.015474425 0.000000588 4 35 -0.015484494 0.015474581 -0.000001849 5 17 -0.012964240 -0.012977577 -0.018316733 6 17 -0.012967381 -0.012964390 0.018319889 7 17 0.012959505 0.012976051 -0.018317414 8 17 0.012972016 0.012976280 0.018309937 ------------------------------------------------------------------- Cartesian Forces: Max 0.061009328 RMS 0.027785346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025546662 RMS 0.015175772 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11574 0.15088 0.16932 0.17088 0.17088 Eigenvalues --- 0.17088 0.18494 0.19286 0.19791 0.20743 Eigenvalues --- 0.20743 0.20744 0.20744 0.21571 0.26142 Eigenvalues --- 1.12359 1.26474 1.32998 RFO step: Lambda=-2.76895337D-02 EMin= 1.15742810D-01 Quartic linear search produced a step of 0.42920. Iteration 1 RMS(Cart)= 0.06221238 RMS(Int)= 0.00936573 Iteration 2 RMS(Cart)= 0.01084304 RMS(Int)= 0.00035390 Iteration 3 RMS(Cart)= 0.00001320 RMS(Int)= 0.00035385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35121 0.02388 0.21297 0.01541 0.22838 4.57959 R2 4.35123 0.02388 0.21296 0.01542 0.22838 4.57960 R3 4.17870 -0.02555 -0.00806 -0.13670 -0.14476 4.03395 R4 4.17874 -0.02554 -0.00805 -0.13669 -0.14475 4.03400 R5 4.35124 0.02388 0.21295 0.01542 0.22837 4.57961 R6 4.35121 0.02387 0.21296 0.01541 0.22838 4.57958 R7 4.17873 -0.02554 -0.00805 -0.13669 -0.14474 4.03399 R8 4.17871 -0.02554 -0.00805 -0.13669 -0.14474 4.03397 A1 1.81660 -0.02362 0.03649 -0.09117 -0.05501 1.76159 A2 1.93405 0.00351 -0.00860 0.00872 -0.00052 1.93353 A3 1.93375 0.00352 -0.00859 0.00877 -0.00045 1.93330 A4 1.93384 0.00352 -0.00860 0.00877 -0.00046 1.93337 A5 1.93378 0.00352 -0.00859 0.00876 -0.00046 1.93332 A6 1.91057 0.00832 -0.00060 0.05005 0.04895 1.95952 A7 1.81660 -0.02362 0.03649 -0.09117 -0.05501 1.76159 A8 1.93364 0.00353 -0.00860 0.00880 -0.00043 1.93321 A9 1.93396 0.00352 -0.00860 0.00876 -0.00048 1.93348 A10 1.93406 0.00350 -0.00860 0.00869 -0.00054 1.93352 A11 1.93390 0.00352 -0.00860 0.00875 -0.00048 1.93341 A12 1.91045 0.00832 -0.00060 0.05008 0.04899 1.95944 A13 1.32499 0.02362 -0.03649 0.09117 0.05501 1.38000 A14 1.32499 0.02362 -0.03649 0.09117 0.05501 1.38000 D1 -0.00015 0.00000 0.00000 0.00001 0.00002 -0.00013 D2 2.07935 -0.00767 0.00654 -0.03771 -0.03105 2.04831 D3 -2.07943 0.00767 -0.00653 0.03769 0.03103 -2.04840 D4 0.00015 0.00000 0.00000 -0.00001 -0.00002 0.00013 D5 -2.07950 0.00768 -0.00653 0.03773 0.03108 -2.04843 D6 2.07941 -0.00767 0.00653 -0.03768 -0.03102 2.04839 D7 0.00015 0.00000 0.00000 -0.00001 -0.00002 0.00013 D8 -2.07942 0.00768 -0.00653 0.03773 0.03108 -2.04834 D9 2.07967 -0.00768 0.00653 -0.03774 -0.03108 2.04859 D10 -0.00015 0.00000 0.00000 0.00001 0.00002 -0.00013 D11 2.07913 -0.00767 0.00654 -0.03768 -0.03101 2.04812 D12 -2.07971 0.00767 -0.00653 0.03773 0.03107 -2.04864 Item Value Threshold Converged? Maximum Force 0.025547 0.000450 NO RMS Force 0.015176 0.000300 NO Maximum Displacement 0.168860 0.001800 NO RMS Displacement 0.071062 0.001200 NO Predicted change in Energy=-1.197635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.767914 5.587547 -4.060196 2 13 0 6.586447 3.405893 -4.060114 3 35 0 8.998863 3.175161 -4.060093 4 35 0 6.355500 5.818275 -4.060525 5 17 0 9.608745 6.429041 -2.287706 6 17 0 9.609066 6.428455 -5.832842 7 17 0 5.745719 2.564812 -2.287354 8 17 0 5.745169 2.564369 -5.832392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.085192 0.000000 3 Br 2.423416 2.423425 0.000000 4 Br 2.423422 2.423411 3.738104 0.000000 5 Cl 2.134673 4.627649 3.755136 3.754933 0.000000 6 Cl 2.134698 4.627599 3.754851 3.754879 3.545136 7 Cl 4.627479 2.134694 3.754741 3.755128 5.463995 8 Cl 4.627879 2.134685 3.755081 3.754986 6.513655 6 7 8 6 Cl 0.000000 7 Cl 6.513346 0.000000 8 Cl 5.464509 3.545038 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 -1.542613 0.000095 0.000043 2 13 0 1.542579 -0.000123 0.000020 3 35 0 0.000108 1.869040 -0.000584 4 35 0 -0.000140 -1.869064 0.000340 5 17 0 -2.732136 0.000403 1.772574 6 17 0 -2.732070 -0.000240 -1.772562 7 17 0 2.731859 0.000634 1.772740 8 17 0 2.732440 -0.000727 -1.772298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5100431 0.3135128 0.2931617 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1780.0680146920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000408 -0.000005 -0.000010 Ang= -0.05 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53336870 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.021453760 0.021456660 -0.000010408 2 13 -0.021453368 -0.021462705 0.000007446 3 35 -0.006600321 0.006604677 -0.000001123 4 35 0.006598702 -0.006604788 0.000003712 5 17 -0.006032536 -0.006038810 -0.005027174 6 17 -0.006034108 -0.006033918 0.005032067 7 17 0.006030778 0.006040196 -0.005029873 8 17 0.006037092 0.006038689 0.005025353 ------------------------------------------------------------------- Cartesian Forces: Max 0.021462705 RMS 0.010017674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015808278 RMS 0.007209428 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.74D-02 DEPred=-1.20D-02 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6892D+00 Trust test= 2.28D+00 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10028 0.11574 0.15482 0.17088 0.17088 Eigenvalues --- 0.17088 0.18796 0.18984 0.20010 0.20245 Eigenvalues --- 0.20307 0.20308 0.20308 0.20308 0.24699 Eigenvalues --- 1.15954 1.26410 1.32998 RFO step: Lambda=-6.14153611D-03 EMin= 1.00278481D-01 Quartic linear search produced a step of 0.41869. Iteration 1 RMS(Cart)= 0.04758531 RMS(Int)= 0.00181199 Iteration 2 RMS(Cart)= 0.00197857 RMS(Int)= 0.00075256 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00075256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57959 0.00062 0.09562 -0.03422 0.06140 4.64100 R2 4.57960 0.00063 0.09562 -0.03421 0.06141 4.64101 R3 4.03395 -0.00893 -0.06061 -0.01550 -0.07611 3.95784 R4 4.03400 -0.00893 -0.06060 -0.01553 -0.07613 3.95787 R5 4.57961 0.00063 0.09562 -0.03421 0.06141 4.64102 R6 4.57958 0.00062 0.09562 -0.03422 0.06140 4.64099 R7 4.03399 -0.00893 -0.06060 -0.01552 -0.07612 3.95787 R8 4.03397 -0.00893 -0.06060 -0.01552 -0.07612 3.95785 A1 1.76159 -0.01581 -0.02303 -0.05608 -0.07986 1.68174 A2 1.93353 0.00138 -0.00022 0.00059 -0.00093 1.93260 A3 1.93330 0.00139 -0.00019 0.00063 -0.00087 1.93243 A4 1.93337 0.00139 -0.00019 0.00063 -0.00088 1.93250 A5 1.93332 0.00139 -0.00019 0.00063 -0.00087 1.93245 A6 1.95952 0.00796 0.02050 0.04340 0.06328 2.02280 A7 1.76159 -0.01581 -0.02303 -0.05608 -0.07986 1.68174 A8 1.93321 0.00139 -0.00018 0.00066 -0.00084 1.93237 A9 1.93348 0.00138 -0.00020 0.00061 -0.00090 1.93258 A10 1.93352 0.00137 -0.00023 0.00058 -0.00095 1.93256 A11 1.93341 0.00138 -0.00020 0.00061 -0.00090 1.93252 A12 1.95944 0.00796 0.02051 0.04342 0.06332 2.02275 A13 1.38000 0.01581 0.02303 0.05608 0.07986 1.45986 A14 1.38000 0.01581 0.02303 0.05608 0.07986 1.45986 D1 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D2 2.04831 -0.00617 -0.01300 -0.02860 -0.04103 2.00728 D3 -2.04840 0.00617 0.01299 0.02857 0.04100 -2.00741 D4 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00012 D5 -2.04843 0.00618 0.01301 0.02862 0.04107 -2.00736 D6 2.04839 -0.00617 -0.01299 -0.02857 -0.04100 2.00739 D7 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00012 D8 -2.04834 0.00618 0.01301 0.02861 0.04106 -2.00729 D9 2.04859 -0.00618 -0.01301 -0.02862 -0.04107 2.00753 D10 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D11 2.04812 -0.00617 -0.01299 -0.02857 -0.04099 2.00713 D12 -2.04864 0.00618 0.01301 0.02862 0.04106 -2.00758 Item Value Threshold Converged? Maximum Force 0.015808 0.000450 NO RMS Force 0.007209 0.000300 NO Maximum Displacement 0.127067 0.001800 NO RMS Displacement 0.048361 0.001200 NO Predicted change in Energy=-5.068282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.835103 5.654761 -4.060225 2 13 0 6.519259 3.338652 -4.060091 3 35 0 8.971409 3.202637 -4.060102 4 35 0 6.382954 5.790772 -4.060500 5 17 0 9.620786 6.441006 -2.285114 6 17 0 9.621065 6.440516 -5.835448 7 17 0 5.733646 2.552862 -2.284728 8 17 0 5.733200 2.552344 -5.835016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.275286 0.000000 3 Br 2.455910 2.455920 0.000000 4 Br 2.455918 2.455905 3.660402 0.000000 5 Cl 2.094397 4.732295 3.749574 3.749447 0.000000 6 Cl 2.094412 4.732299 3.749369 3.749396 3.550335 7 Cl 4.732146 2.094413 3.749302 3.749536 5.497956 8 Cl 4.732513 2.094404 3.749560 3.749467 6.544985 6 7 8 6 Cl 0.000000 7 Cl 6.544730 0.000000 8 Cl 5.498488 3.550288 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 -1.637653 0.000054 0.000031 2 13 0 1.637633 -0.000066 0.000023 3 35 0 0.000050 1.830197 -0.000603 4 35 0 -0.000067 -1.830205 0.000372 5 17 0 -2.749096 0.000427 1.775190 6 17 0 -2.749100 -0.000361 -1.775144 7 17 0 2.748859 0.000620 1.775338 8 17 0 2.749388 -0.000660 -1.774950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5212955 0.3076667 0.2920352 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1779.0756497592 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.70D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000005 -0.000011 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54020825 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002478267 0.002478897 -0.000007525 2 13 -0.002478772 -0.002482121 0.000004058 3 35 -0.007200354 0.007202037 -0.000000939 4 35 0.007199368 -0.007201931 0.000003083 5 17 -0.000767099 -0.000768871 0.003342196 6 17 -0.000766799 -0.000767480 -0.003338998 7 17 0.000766292 0.000771007 0.003339844 8 17 0.000769098 0.000768461 -0.003341719 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202037 RMS 0.003423974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007787658 RMS 0.003647670 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.84D-03 DEPred=-5.07D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.4270D+00 8.7597D-01 Trust test= 1.35D+00 RLast= 2.92D-01 DXMaxT set to 8.76D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08442 0.11574 0.15709 0.16068 0.17088 Eigenvalues --- 0.17088 0.17088 0.19650 0.19674 0.19674 Eigenvalues --- 0.19674 0.19674 0.20333 0.20987 0.23946 Eigenvalues --- 1.18750 1.25524 1.32998 RFO step: Lambda=-2.38361978D-03 EMin= 8.44156456D-02 Quartic linear search produced a step of 0.33429. Iteration 1 RMS(Cart)= 0.03891921 RMS(Int)= 0.00100221 Iteration 2 RMS(Cart)= 0.00078259 RMS(Int)= 0.00055919 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64100 -0.00335 0.02053 -0.02769 -0.00717 4.63383 R2 4.64101 -0.00335 0.02053 -0.02769 -0.00716 4.63385 R3 3.95784 0.00226 -0.02544 0.02623 0.00078 3.95862 R4 3.95787 0.00225 -0.02545 0.02622 0.00077 3.95863 R5 4.64102 -0.00335 0.02053 -0.02769 -0.00716 4.63385 R6 4.64099 -0.00335 0.02053 -0.02769 -0.00717 4.63382 R7 3.95787 0.00225 -0.02545 0.02621 0.00077 3.95863 R8 3.95785 0.00225 -0.02545 0.02622 0.00077 3.95862 A1 1.68174 -0.00779 -0.02670 -0.03369 -0.06093 1.62081 A2 1.93260 0.00014 -0.00031 -0.00073 -0.00200 1.93060 A3 1.93243 0.00015 -0.00029 -0.00069 -0.00194 1.93049 A4 1.93250 0.00015 -0.00029 -0.00070 -0.00196 1.93054 A5 1.93245 0.00015 -0.00029 -0.00070 -0.00194 1.93050 A6 2.02280 0.00496 0.02115 0.02591 0.04662 2.06942 A7 1.68174 -0.00779 -0.02669 -0.03369 -0.06093 1.62081 A8 1.93237 0.00015 -0.00028 -0.00068 -0.00192 1.93045 A9 1.93258 0.00015 -0.00030 -0.00072 -0.00198 1.93060 A10 1.93256 0.00014 -0.00032 -0.00073 -0.00200 1.93056 A11 1.93252 0.00015 -0.00030 -0.00071 -0.00197 1.93055 A12 2.02275 0.00496 0.02117 0.02592 0.04665 2.06940 A13 1.45986 0.00779 0.02670 0.03369 0.06093 1.52078 A14 1.45986 0.00779 0.02669 0.03369 0.06093 1.52078 D1 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00011 D2 2.00728 -0.00345 -0.01372 -0.01682 -0.03007 1.97721 D3 -2.00741 0.00345 0.01371 0.01680 0.03004 -1.97737 D4 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D5 -2.00736 0.00345 0.01373 0.01684 0.03010 -1.97726 D6 2.00739 -0.00345 -0.01371 -0.01680 -0.03004 1.97736 D7 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D8 -2.00729 0.00345 0.01372 0.01682 0.03008 -1.97720 D9 2.00753 -0.00345 -0.01373 -0.01683 -0.03009 1.97744 D10 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00011 D11 2.00713 -0.00344 -0.01370 -0.01679 -0.03002 1.97711 D12 -2.00758 0.00345 0.01373 0.01683 0.03009 -1.97748 Item Value Threshold Converged? Maximum Force 0.007788 0.000450 NO RMS Force 0.003648 0.000300 NO Maximum Displacement 0.071492 0.001800 NO RMS Displacement 0.038807 0.001200 NO Predicted change in Energy=-1.657453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.872121 5.691799 -4.060251 2 13 0 6.482240 3.301598 -4.060069 3 35 0 8.933606 3.240452 -4.060112 4 35 0 6.420756 5.752940 -4.060478 5 17 0 9.628508 6.448669 -2.259345 6 17 0 9.628760 6.448257 -5.861232 7 17 0 5.725895 2.545206 -2.258936 8 17 0 5.725537 2.544630 -5.860801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.380028 0.000000 3 Br 2.452117 2.452129 0.000000 4 Br 2.452127 2.452113 3.553450 0.000000 5 Cl 2.094811 4.800590 3.744102 3.744034 0.000000 6 Cl 2.094819 4.800650 3.743966 3.743991 3.601887 7 Cl 4.800471 2.094819 3.743931 3.744054 5.519730 8 Cl 4.800797 2.094812 3.744111 3.744028 6.591297 6 7 8 6 Cl 0.000000 7 Cl 6.591108 0.000000 8 Cl 5.520277 3.601866 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 -1.690019 0.000025 0.000023 2 13 0 1.690010 -0.000028 0.000025 3 35 0 0.000015 1.776659 -0.015364 4 35 0 -0.000021 -1.776660 0.015142 5 17 0 -2.759957 0.015418 1.800919 6 17 0 -2.760036 -0.015405 -1.800836 7 17 0 2.759772 0.015565 1.801034 8 17 0 2.760242 -0.015574 -1.800697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5309049 0.3020232 0.2941852 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1781.9085701826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.64D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004157 -0.000005 -0.000006 Ang= 0.48 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54232951 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001045785 -0.001045213 -0.000004129 2 13 0.001045586 0.001043900 0.000002925 3 35 -0.003119145 0.003119308 0.000000883 4 35 0.003118640 -0.003118914 0.000000294 5 17 -0.000127814 -0.000130054 0.001807034 6 17 -0.000128423 -0.000127322 -0.001805781 7 17 0.000127997 0.000129148 0.001806052 8 17 0.000128943 0.000129147 -0.001807278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119308 RMS 0.001533901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232987 RMS 0.001319561 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.12D-03 DEPred=-1.66D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4732D+00 4.8991D-01 Trust test= 1.28D+00 RLast= 1.63D-01 DXMaxT set to 8.76D-01 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08229 0.11574 0.12458 0.16534 0.17088 Eigenvalues --- 0.17088 0.17088 0.19188 0.19188 0.19188 Eigenvalues --- 0.19188 0.20131 0.20589 0.20860 0.24821 Eigenvalues --- 1.20338 1.24604 1.32998 RFO step: Lambda=-1.47289775D-04 EMin= 8.22854673D-02 Quartic linear search produced a step of 0.40324. Iteration 1 RMS(Cart)= 0.01562730 RMS(Int)= 0.00022644 Iteration 2 RMS(Cart)= 0.00014257 RMS(Int)= 0.00019667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63383 -0.00223 -0.00289 -0.01394 -0.01683 4.61700 R2 4.63385 -0.00223 -0.00289 -0.01394 -0.01683 4.61702 R3 3.95862 0.00146 0.00032 0.00686 0.00717 3.96579 R4 3.95863 0.00146 0.00031 0.00686 0.00717 3.96581 R5 4.63385 -0.00223 -0.00289 -0.01394 -0.01683 4.61702 R6 4.63382 -0.00223 -0.00289 -0.01394 -0.01683 4.61699 R7 3.95863 0.00146 0.00031 0.00686 0.00717 3.96581 R8 3.95862 0.00146 0.00031 0.00686 0.00717 3.96579 A1 1.62081 -0.00171 -0.02457 0.00353 -0.02123 1.59958 A2 1.93060 -0.00031 -0.00081 -0.00109 -0.00223 1.92837 A3 1.93049 -0.00030 -0.00078 -0.00106 -0.00218 1.92831 A4 1.93054 -0.00030 -0.00079 -0.00107 -0.00219 1.92835 A5 1.93050 -0.00030 -0.00078 -0.00108 -0.00220 1.92831 A6 2.06942 0.00202 0.01880 0.00120 0.01987 2.08929 A7 1.62081 -0.00171 -0.02457 0.00353 -0.02123 1.59958 A8 1.93045 -0.00030 -0.00077 -0.00107 -0.00218 1.92827 A9 1.93060 -0.00030 -0.00080 -0.00108 -0.00221 1.92839 A10 1.93056 -0.00030 -0.00081 -0.00107 -0.00221 1.92835 A11 1.93055 -0.00030 -0.00079 -0.00109 -0.00221 1.92833 A12 2.06940 0.00202 0.01881 0.00120 0.01988 2.08928 A13 1.52078 0.00171 0.02457 -0.00353 0.02123 1.54201 A14 1.52078 0.00170 0.02457 -0.00353 0.02123 1.54201 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 1.97721 -0.00113 -0.01212 0.00012 -0.01183 1.96538 D3 -1.97737 0.00113 0.01211 -0.00011 0.01182 -1.96554 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D5 -1.97726 0.00113 0.01214 -0.00010 0.01186 -1.96540 D6 1.97736 -0.00113 -0.01211 0.00013 -0.01181 1.96555 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D8 -1.97720 0.00113 0.01213 -0.00012 0.01183 -1.96537 D9 1.97744 -0.00113 -0.01213 0.00010 -0.01185 1.96559 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D11 1.97711 -0.00113 -0.01211 0.00012 -0.01181 1.96530 D12 -1.97748 0.00113 0.01214 -0.00011 0.01185 -1.96563 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.032656 0.001800 NO RMS Displacement 0.015616 0.001200 NO Predicted change in Energy=-2.654026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.880994 5.700681 -4.060267 2 13 0 6.473366 3.292710 -4.060054 3 35 0 8.916336 3.257728 -4.060104 4 35 0 6.438024 5.735659 -4.060479 5 17 0 9.626060 6.446174 -2.245530 6 17 0 9.626292 6.445826 -5.875059 7 17 0 5.728329 2.547685 -2.245105 8 17 0 5.728023 2.547089 -5.874625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.405142 0.000000 3 Br 2.443209 2.443221 0.000000 4 Br 2.443220 2.443204 3.504593 0.000000 5 Cl 2.098608 4.814178 3.736653 3.736635 0.000000 6 Cl 2.098614 4.814283 3.736585 3.736587 3.629529 7 Cl 4.814093 2.098614 3.736546 3.736633 5.512761 8 Cl 4.814381 2.098608 3.736688 3.736604 6.600598 6 7 8 6 Cl 0.000000 7 Cl 6.600468 0.000000 8 Cl 5.513316 3.629520 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 -1.702573 0.000021 -0.000012 2 13 0 1.702569 0.000024 0.000013 3 35 0 0.000001 0.000856 -1.752298 4 35 0 -0.000003 -0.001073 1.752295 5 17 0 -2.756446 1.814823 0.001013 6 17 0 -2.756588 -1.814705 -0.001007 7 17 0 2.756314 1.814907 0.000908 8 17 0 2.756728 -1.814612 -0.000907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5346203 0.3008361 0.2966016 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1785.7012107169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710328 0.703871 -0.000005 0.000001 Ang= 89.48 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54261703 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000584966 -0.000584289 -0.000002895 2 13 0.000584915 0.000583505 0.000002351 3 35 -0.000384695 0.000384299 -0.000000736 4 35 0.000384362 -0.000383790 0.000001293 5 17 -0.000184330 -0.000184651 0.000235639 6 17 -0.000183716 -0.000183933 -0.000234612 7 17 0.000183176 0.000184835 0.000234721 8 17 0.000185254 0.000184024 -0.000235761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584966 RMS 0.000319486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664874 RMS 0.000392896 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.88D-04 DEPred=-2.65D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.4732D+00 2.1405D-01 Trust test= 1.08D+00 RLast= 7.14D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08413 0.10512 0.11574 0.16710 0.17088 Eigenvalues --- 0.17088 0.17088 0.19014 0.19014 0.19015 Eigenvalues --- 0.19015 0.20303 0.20671 0.20686 0.25482 Eigenvalues --- 1.20802 1.24210 1.32998 RFO step: Lambda=-2.51817353D-05 EMin= 8.41296449D-02 Quartic linear search produced a step of 0.08725. Iteration 1 RMS(Cart)= 0.00457532 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61700 -0.00066 -0.00147 -0.00431 -0.00578 4.61121 R2 4.61702 -0.00066 -0.00147 -0.00431 -0.00578 4.61124 R3 3.96579 0.00007 0.00063 0.00058 0.00121 3.96700 R4 3.96581 0.00007 0.00063 0.00058 0.00121 3.96701 R5 4.61702 -0.00066 -0.00147 -0.00431 -0.00578 4.61124 R6 4.61699 -0.00066 -0.00147 -0.00431 -0.00578 4.61121 R7 3.96581 0.00007 0.00063 0.00058 0.00121 3.96701 R8 3.96579 0.00007 0.00063 0.00058 0.00121 3.96700 A1 1.59958 0.00061 -0.00185 0.00361 0.00175 1.60133 A2 1.92837 -0.00033 -0.00019 -0.00114 -0.00134 1.92703 A3 1.92831 -0.00033 -0.00019 -0.00113 -0.00133 1.92698 A4 1.92835 -0.00033 -0.00019 -0.00114 -0.00134 1.92701 A5 1.92831 -0.00033 -0.00019 -0.00113 -0.00133 1.92698 A6 2.08929 0.00066 0.00173 0.00138 0.00311 2.09240 A7 1.59958 0.00061 -0.00185 0.00361 0.00175 1.60133 A8 1.92827 -0.00033 -0.00019 -0.00113 -0.00132 1.92695 A9 1.92839 -0.00033 -0.00019 -0.00115 -0.00135 1.92704 A10 1.92835 -0.00033 -0.00019 -0.00114 -0.00134 1.92701 A11 1.92833 -0.00033 -0.00019 -0.00114 -0.00134 1.92700 A12 2.08928 0.00066 0.00173 0.00138 0.00311 2.09239 A13 1.54201 -0.00061 0.00185 -0.00361 -0.00175 1.54026 A14 1.54201 -0.00061 0.00185 -0.00361 -0.00175 1.54026 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 1.96538 -0.00017 -0.00103 0.00005 -0.00097 1.96441 D3 -1.96554 0.00017 0.00103 -0.00006 0.00096 -1.96458 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D5 -1.96540 0.00017 0.00103 -0.00005 0.00098 -1.96442 D6 1.96555 -0.00017 -0.00103 0.00006 -0.00096 1.96458 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D8 -1.96537 0.00017 0.00103 -0.00006 0.00097 -1.96440 D9 1.96559 -0.00017 -0.00103 0.00006 -0.00097 1.96461 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D11 1.96530 -0.00016 -0.00103 0.00007 -0.00096 1.96434 D12 -1.96563 0.00017 0.00103 -0.00005 0.00098 -1.96465 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.008273 0.001800 NO RMS Displacement 0.004576 0.001200 NO Predicted change in Energy=-1.450479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.878401 5.698090 -4.060274 2 13 0 6.475957 3.295300 -4.060047 3 35 0 8.915838 3.258227 -4.060110 4 35 0 6.438522 5.735159 -4.060472 5 17 0 9.621701 6.441800 -2.243341 6 17 0 9.621929 6.441473 -5.877252 7 17 0 5.732676 2.552055 -2.242912 8 17 0 5.732400 2.551446 -5.876816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.397813 0.000000 3 Br 2.440150 2.440162 0.000000 4 Br 2.440161 2.440145 3.503182 0.000000 5 Cl 2.099248 4.805890 3.732831 3.732818 0.000000 6 Cl 2.099253 4.806014 3.732777 3.732781 3.633911 7 Cl 4.805823 2.099253 3.732748 3.732813 5.500421 8 Cl 4.806091 2.099248 3.732858 3.732792 6.592696 6 7 8 6 Cl 0.000000 7 Cl 6.592594 0.000000 8 Cl 5.500976 3.633904 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 -1.698908 0.000021 -0.000009 2 13 0 1.698905 0.000024 0.000010 3 35 0 -0.000001 0.000571 -1.751592 4 35 0 0.000000 -0.000787 1.751589 5 17 0 -2.750263 1.817023 0.000717 6 17 0 -2.750433 -1.816888 -0.000710 7 17 0 2.750158 1.817090 0.000634 8 17 0 2.750543 -1.816814 -0.000636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5342117 0.3016102 0.2976173 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1787.1930265605 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000000 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54263816 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000098228 -0.000097540 -0.000002291 2 13 0.000098262 0.000096813 0.000001915 3 35 0.000020388 -0.000020896 -0.000000521 4 35 -0.000020681 0.000021413 0.000000938 5 17 -0.000167057 -0.000167305 0.000026725 6 17 -0.000166610 -0.000166710 -0.000025924 7 17 0.000166143 0.000167387 0.000025982 8 17 0.000167782 0.000166839 -0.000026825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167782 RMS 0.000105234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473359 RMS 0.000238263 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.11D-05 DEPred=-1.45D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.4732D+00 4.1675D-02 Trust test= 1.46D+00 RLast= 1.39D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07870 0.08350 0.11574 0.16708 0.17088 Eigenvalues --- 0.17088 0.17088 0.18950 0.19023 0.19023 Eigenvalues --- 0.19024 0.19024 0.20301 0.20686 0.21579 Eigenvalues --- 1.20750 1.24218 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.61395154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84858 -0.84858 Iteration 1 RMS(Cart)= 0.00573578 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61121 -0.00020 -0.00491 0.00090 -0.00401 4.60720 R2 4.61124 -0.00020 -0.00491 0.00089 -0.00401 4.60722 R3 3.96700 -0.00010 0.00103 -0.00107 -0.00004 3.96696 R4 3.96701 -0.00010 0.00102 -0.00107 -0.00005 3.96697 R5 4.61124 -0.00020 -0.00491 0.00089 -0.00401 4.60723 R6 4.61121 -0.00020 -0.00490 0.00090 -0.00401 4.60720 R7 3.96701 -0.00010 0.00102 -0.00107 -0.00005 3.96697 R8 3.96700 -0.00010 0.00103 -0.00107 -0.00004 3.96696 A1 1.60133 0.00047 0.00149 0.00187 0.00336 1.60469 A2 1.92703 -0.00023 -0.00114 -0.00077 -0.00191 1.92512 A3 1.92698 -0.00023 -0.00113 -0.00076 -0.00189 1.92509 A4 1.92701 -0.00023 -0.00114 -0.00077 -0.00190 1.92511 A5 1.92698 -0.00023 -0.00113 -0.00076 -0.00189 1.92509 A6 2.09240 0.00042 0.00264 0.00126 0.00390 2.09630 A7 1.60133 0.00047 0.00149 0.00187 0.00336 1.60469 A8 1.92695 -0.00022 -0.00112 -0.00075 -0.00188 1.92507 A9 1.92704 -0.00023 -0.00114 -0.00077 -0.00191 1.92512 A10 1.92701 -0.00023 -0.00114 -0.00077 -0.00190 1.92511 A11 1.92700 -0.00023 -0.00113 -0.00076 -0.00189 1.92510 A12 2.09239 0.00042 0.00264 0.00126 0.00390 2.09629 A13 1.54026 -0.00047 -0.00149 -0.00187 -0.00336 1.53690 A14 1.54026 -0.00047 -0.00149 -0.00187 -0.00336 1.53691 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 1.96441 -0.00009 -0.00083 -0.00020 -0.00102 1.96338 D3 -1.96458 0.00009 0.00082 0.00019 0.00101 -1.96357 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D5 -1.96442 0.00009 0.00083 0.00020 0.00103 -1.96339 D6 1.96458 -0.00009 -0.00082 -0.00019 -0.00101 1.96357 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D8 -1.96440 0.00009 0.00082 0.00019 0.00102 -1.96338 D9 1.96461 -0.00009 -0.00082 -0.00019 -0.00102 1.96359 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D11 1.96434 -0.00009 -0.00081 -0.00018 -0.00100 1.96335 D12 -1.96465 0.00009 0.00084 0.00020 0.00104 -1.96361 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.010699 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-8.545285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.875276 5.694967 -4.060284 2 13 0 6.479081 3.298422 -4.060037 3 35 0 8.916774 3.257293 -4.060117 4 35 0 6.437584 5.736093 -4.060460 5 17 0 9.616066 6.436144 -2.241319 6 17 0 9.616290 6.435849 -5.879282 7 17 0 5.738290 2.557703 -2.240882 8 17 0 5.738062 2.557078 -5.878842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.388978 0.000000 3 Br 2.438027 2.438040 0.000000 4 Br 2.438038 2.438024 3.505828 0.000000 5 Cl 2.099226 4.795176 3.728557 3.728552 0.000000 6 Cl 2.099229 4.795329 3.728526 3.728531 3.637963 7 Cl 4.795136 2.099229 3.728512 3.728544 5.484474 8 Cl 4.795373 2.099226 3.728574 3.728536 6.581614 6 7 8 6 Cl 0.000000 7 Cl 6.581554 0.000000 8 Cl 5.485027 3.637960 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 -1.694490 0.000021 -0.000005 2 13 0 1.694488 0.000023 0.000007 3 35 0 -0.000004 0.000242 -1.752915 4 35 0 0.000004 -0.000455 1.752913 5 17 0 -2.742268 1.819062 0.000371 6 17 0 -2.742481 -1.818901 -0.000362 7 17 0 2.742206 1.819102 0.000321 8 17 0 2.742546 -1.818858 -0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332181 0.3026768 0.2987086 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6022121928 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000000 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54264799 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000178868 0.000179511 -0.000001372 2 13 -0.000178738 -0.000180126 0.000001153 3 35 0.000197181 -0.000197835 -0.000000223 4 35 -0.000197403 0.000198342 0.000000496 5 17 -0.000064181 -0.000064285 -0.000002922 6 17 -0.000063943 -0.000063934 0.000003370 7 17 0.000063643 0.000064287 -0.000003362 8 17 0.000064574 0.000064039 0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198342 RMS 0.000115084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149277 RMS 0.000087443 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.84D-06 DEPred=-8.55D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.4732D+00 3.9902D-02 Trust test= 1.15D+00 RLast= 1.33D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07367 0.09471 0.11574 0.15259 0.16698 Eigenvalues --- 0.17088 0.17088 0.17088 0.19043 0.19043 Eigenvalues --- 0.19043 0.19043 0.20292 0.20683 0.21057 Eigenvalues --- 1.20676 1.24258 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.95301820D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67410 -1.21621 0.54211 Iteration 1 RMS(Cart)= 0.00178193 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60720 0.00013 0.00043 0.00052 0.00095 4.60816 R2 4.60722 0.00013 0.00043 0.00052 0.00095 4.60818 R3 3.96696 -0.00005 -0.00068 0.00027 -0.00042 3.96655 R4 3.96697 -0.00005 -0.00069 0.00027 -0.00042 3.96655 R5 4.60723 0.00013 0.00043 0.00052 0.00095 4.60818 R6 4.60720 0.00013 0.00043 0.00052 0.00095 4.60815 R7 3.96697 -0.00005 -0.00069 0.00027 -0.00042 3.96655 R8 3.96696 -0.00005 -0.00068 0.00027 -0.00042 3.96655 A1 1.60469 0.00015 0.00131 -0.00018 0.00113 1.60582 A2 1.92512 -0.00008 -0.00056 -0.00026 -0.00081 1.92431 A3 1.92509 -0.00008 -0.00055 -0.00025 -0.00080 1.92429 A4 1.92511 -0.00008 -0.00056 -0.00026 -0.00081 1.92430 A5 1.92509 -0.00008 -0.00055 -0.00025 -0.00080 1.92429 A6 2.09630 0.00015 0.00094 0.00090 0.00184 2.09814 A7 1.60469 0.00015 0.00131 -0.00018 0.00113 1.60582 A8 1.92507 -0.00008 -0.00055 -0.00025 -0.00080 1.92428 A9 1.92512 -0.00008 -0.00056 -0.00026 -0.00082 1.92431 A10 1.92511 -0.00008 -0.00056 -0.00026 -0.00081 1.92430 A11 1.92510 -0.00008 -0.00055 -0.00025 -0.00081 1.92430 A12 2.09629 0.00015 0.00094 0.00090 0.00184 2.09814 A13 1.53690 -0.00015 -0.00131 0.00018 -0.00113 1.53577 A14 1.53691 -0.00015 -0.00131 0.00018 -0.00113 1.53578 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96338 -0.00004 -0.00016 -0.00040 -0.00056 1.96282 D3 -1.96357 0.00004 0.00016 0.00040 0.00056 -1.96302 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.96339 0.00004 0.00016 0.00040 0.00057 -1.96283 D6 1.96357 -0.00004 -0.00016 -0.00040 -0.00055 1.96302 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.96338 0.00004 0.00016 0.00040 0.00056 -1.96282 D9 1.96359 -0.00004 -0.00016 -0.00040 -0.00056 1.96303 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 1.96335 -0.00003 -0.00015 -0.00039 -0.00055 1.96280 D12 -1.96361 0.00004 0.00017 0.00040 0.00057 -1.96304 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003267 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-8.283327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.874822 5.694514 -4.060291 2 13 0 6.479534 3.298874 -4.060031 3 35 0 8.917707 3.256359 -4.060121 4 35 0 6.436650 5.737026 -4.060454 5 17 0 9.614353 6.434420 -2.240549 6 17 0 9.614574 6.434142 -5.880057 7 17 0 5.739992 2.559424 -2.240107 8 17 0 5.739791 2.558790 -5.879614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387698 0.000000 3 Br 2.438532 2.438544 0.000000 4 Br 2.438543 2.438529 3.508469 0.000000 5 Cl 2.099006 4.792625 3.727764 3.727762 0.000000 6 Cl 2.099008 4.792794 3.727746 3.727751 3.639509 7 Cl 4.792601 2.099008 3.727740 3.727754 5.479623 8 Cl 4.792820 2.099006 3.727775 3.727753 6.578414 6 7 8 6 Cl 0.000000 7 Cl 6.578379 0.000000 8 Cl 5.480173 3.639507 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 -1.693849 0.000021 -0.000004 2 13 0 1.693848 0.000022 0.000005 3 35 0 -0.000004 0.000073 -1.754235 4 35 0 0.000005 -0.000283 1.754233 5 17 0 -2.739831 1.819842 0.000193 6 17 0 -2.740067 -1.819667 -0.000183 7 17 0 2.739793 1.819866 0.000162 8 17 0 2.740105 -1.819641 -0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325862 0.3029642 0.2989288 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6450092098 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000000 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54264951 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000062892 0.000063488 -0.000000836 2 13 -0.000062751 -0.000064002 0.000000652 3 35 0.000066395 -0.000067090 -0.000000069 4 35 -0.000066569 0.000067564 0.000000304 5 17 -0.000007796 -0.000007840 0.000027390 6 17 -0.000007674 -0.000007646 -0.000027144 7 17 0.000007487 0.000007812 0.000027127 8 17 0.000008017 0.000007714 -0.000027424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067564 RMS 0.000039466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058156 RMS 0.000026622 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.52D-06 DEPred=-8.28D-07 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-03 DXNew= 1.4732D+00 1.4683D-02 Trust test= 1.84D+00 RLast= 4.89D-03 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06007 0.09321 0.11154 0.11574 0.16696 Eigenvalues --- 0.17088 0.17088 0.17088 0.19049 0.19049 Eigenvalues --- 0.19049 0.19049 0.20290 0.20683 0.21658 Eigenvalues --- 1.20664 1.24280 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.32447858D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82330 -1.22082 0.67957 -0.28204 Iteration 1 RMS(Cart)= 0.00050445 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60816 0.00006 0.00075 0.00001 0.00076 4.60892 R2 4.60818 0.00006 0.00075 0.00001 0.00076 4.60893 R3 3.96655 0.00002 0.00002 0.00004 0.00005 3.96660 R4 3.96655 0.00002 0.00001 0.00003 0.00005 3.96660 R5 4.60818 0.00006 0.00075 0.00001 0.00076 4.60894 R6 4.60815 0.00006 0.00075 0.00001 0.00076 4.60891 R7 3.96655 0.00002 0.00001 0.00003 0.00005 3.96660 R8 3.96655 0.00002 0.00002 0.00004 0.00005 3.96660 A1 1.60582 0.00002 0.00009 0.00003 0.00012 1.60594 A2 1.92431 -0.00002 -0.00029 0.00000 -0.00029 1.92402 A3 1.92429 -0.00002 -0.00029 0.00000 -0.00028 1.92401 A4 1.92430 -0.00002 -0.00029 0.00000 -0.00029 1.92401 A5 1.92429 -0.00002 -0.00029 0.00000 -0.00028 1.92400 A6 2.09814 0.00004 0.00084 -0.00003 0.00081 2.09895 A7 1.60582 0.00002 0.00009 0.00003 0.00012 1.60594 A8 1.92428 -0.00002 -0.00028 0.00000 -0.00028 1.92400 A9 1.92431 -0.00002 -0.00029 0.00000 -0.00029 1.92401 A10 1.92430 -0.00002 -0.00029 0.00000 -0.00029 1.92401 A11 1.92430 -0.00002 -0.00029 0.00000 -0.00028 1.92401 A12 2.09814 0.00004 0.00084 -0.00003 0.00082 2.09895 A13 1.53577 -0.00002 -0.00009 -0.00003 -0.00012 1.53565 A14 1.53578 -0.00002 -0.00009 -0.00003 -0.00012 1.53565 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96282 -0.00002 -0.00033 0.00002 -0.00031 1.96251 D3 -1.96302 0.00001 0.00033 -0.00002 0.00031 -1.96271 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.96283 0.00002 0.00033 -0.00002 0.00031 -1.96251 D6 1.96302 -0.00001 -0.00033 0.00002 -0.00031 1.96271 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.96282 0.00001 0.00033 -0.00002 0.00031 -1.96251 D9 1.96303 -0.00002 -0.00033 0.00002 -0.00031 1.96272 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 1.96280 -0.00001 -0.00032 0.00002 -0.00030 1.96250 D12 -1.96304 0.00002 0.00034 -0.00002 0.00032 -1.96272 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-1.405253D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4385 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.4385 -DE/DX = 0.0001 ! ! R3 R(1,5) 2.099 -DE/DX = 0.0 ! ! R4 R(1,6) 2.099 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4385 -DE/DX = 0.0001 ! ! R6 R(2,4) 2.4385 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.099 -DE/DX = 0.0 ! ! R8 R(2,8) 2.099 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0066 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2546 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.2537 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2541 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2535 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.2145 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0066 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.253 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2546 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2542 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2542 -DE/DX = 0.0 ! ! A12 A(7,2,8) 120.2144 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9933 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9934 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0059 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.4614 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.4725 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0059 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.4618 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.4727 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0059 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4612 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.4734 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0059 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 112.4601 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.4738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 8.874822 5.694514 -4.060291 2 13 0 6.479534 3.298874 -4.060031 3 35 0 8.917707 3.256359 -4.060121 4 35 0 6.436650 5.737026 -4.060454 5 17 0 9.614353 6.434420 -2.240549 6 17 0 9.614574 6.434142 -5.880057 7 17 0 5.739992 2.559424 -2.240107 8 17 0 5.739791 2.558790 -5.879614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387698 0.000000 3 Br 2.438532 2.438544 0.000000 4 Br 2.438543 2.438529 3.508469 0.000000 5 Cl 2.099006 4.792625 3.727764 3.727762 0.000000 6 Cl 2.099008 4.792794 3.727746 3.727751 3.639509 7 Cl 4.792601 2.099008 3.727740 3.727754 5.479623 8 Cl 4.792820 2.099006 3.727775 3.727753 6.578414 6 7 8 6 Cl 0.000000 7 Cl 6.578379 0.000000 8 Cl 5.480173 3.639507 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 -1.693849 0.000021 -0.000004 2 13 0 1.693848 0.000022 0.000005 3 35 0 -0.000004 0.000073 -1.754235 4 35 0 0.000005 -0.000283 1.754233 5 17 0 -2.739831 1.819842 0.000193 6 17 0 -2.740067 -1.819667 -0.000183 7 17 0 2.739793 1.819866 0.000162 8 17 0 2.740105 -1.819641 -0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325862 0.3029642 0.2989288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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-0.41479 -0.39960 Alpha occ. eigenvalues -- -0.39949 -0.38325 -0.36987 -0.36693 -0.35371 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34437 -0.34259 -0.33646 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05551 -0.05398 -0.02852 0.01773 0.01978 Alpha virt. eigenvalues -- 0.02745 0.03748 0.04021 0.07821 0.09749 Alpha virt. eigenvalues -- 0.14030 0.14219 0.15205 0.15273 0.18611 Alpha virt. eigenvalues -- 0.20576 0.21980 0.25579 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32217 0.32760 0.34103 0.34636 Alpha virt. eigenvalues -- 0.35131 0.39409 0.39502 0.41317 0.41659 Alpha virt. eigenvalues -- 0.42997 0.43525 0.45946 0.47586 0.47903 Alpha virt. eigenvalues -- 0.48050 0.49036 0.50100 0.51717 0.53127 Alpha virt. eigenvalues -- 0.55522 0.55575 0.58551 0.58932 0.59156 Alpha virt. eigenvalues -- 0.59568 0.59938 0.61950 0.62830 0.64304 Alpha virt. eigenvalues -- 0.64763 0.65143 0.66692 0.70306 0.72121 Alpha virt. eigenvalues -- 0.72840 0.85078 0.85437 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85591 0.85646 0.85812 0.85875 0.89278 Alpha virt. eigenvalues -- 0.89306 0.93300 0.93360 0.93802 0.93956 Alpha virt. eigenvalues -- 0.93984 0.97248 0.97334 0.98512 1.00838 Alpha virt. eigenvalues -- 1.05701 1.21735 1.22594 1.28088 1.28189 Alpha virt. eigenvalues -- 1.60226 1.70876 2.03356 2.06485 4.24640 Alpha virt. eigenvalues -- 4.26468 4.27889 4.28394 8.67055 8.79180 Alpha virt. eigenvalues -- 75.54652 77.79063 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.98127-482.98105-101.55071-101.55071-101.55071 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 0.00000 -0.00003 0.00000 3 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 6 3S 0.00025 0.00000 0.00003 0.00018 0.00002 7 3PX 0.00028 0.00000 0.00001 -0.00005 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00001 -0.00011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00000 -0.00007 -0.00030 -0.00004 11 4PX 0.00120 0.00000 -0.00003 0.00013 0.00001 12 4PY 0.00000 0.00000 -0.00006 -0.00003 0.00027 13 4PZ 0.00000 -0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 0.00000 0.00000 -0.00005 -0.00001 15 5YY 0.00002 0.00000 0.00000 0.00001 0.00000 16 5ZZ -0.00022 0.00000 -0.00001 -0.00007 -0.00001 17 5XY 0.00000 0.00000 0.00000 -0.00001 0.00006 18 5XZ 0.00000 0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00002 0.00000 0.00000 22 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 25 3S 0.00025 0.00000 0.00014 0.00003 0.00001 26 3PX -0.00028 0.00000 0.00004 -0.00002 0.00000 27 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00000 -0.00024 -0.00006 -0.00003 30 4PX -0.00120 0.00000 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0.00000 0.00000 0.00001 -0.00001 0.00000 52 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 9PZ 0.00046 0.00024 0.00001 0.00001 0.00000 54 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 10PY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 10PZ -0.00150 -0.00052 0.00000 0.00000 0.00000 57 11XX 0.03101 0.02982 -0.00003 -0.00004 -0.00001 58 11YY 0.03101 0.02981 -0.00003 -0.00004 -0.00001 59 11ZZ 0.03100 0.02983 -0.00003 -0.00004 -0.00001 60 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XX 0.00976 0.00851 -0.00001 -0.00002 0.00000 64 12YY 0.00983 0.00862 -0.00002 -0.00002 0.00000 65 12ZZ 0.00982 0.00848 -0.00001 -0.00001 0.00000 66 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Br 1S 0.70402 -0.70300 0.00000 0.00000 0.00000 70 2S 0.02329 -0.02292 -0.00001 -0.00001 0.00000 71 3S -0.03208 0.03093 0.00003 0.00003 0.00001 72 4S -0.03237 0.03119 0.00003 0.00004 0.00001 73 5S -0.01559 0.01647 0.00001 0.00001 0.00000 74 6S -0.02327 0.01770 0.00007 0.00008 0.00002 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 7PZ -0.00003 0.00001 0.00000 0.00000 0.00000 78 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PZ 0.00009 -0.00005 0.00000 0.00000 0.00000 81 9PX 0.00000 0.00000 0.00001 -0.00001 0.00000 82 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 9PZ -0.00046 0.00024 -0.00001 -0.00001 0.00000 84 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 10PY 0.00000 0.00000 0.00000 0.00000 -0.00001 86 10PZ 0.00151 -0.00052 0.00000 0.00000 0.00000 87 11XX 0.03105 -0.02978 -0.00003 -0.00004 -0.00001 88 11YY 0.03105 -0.02976 -0.00003 -0.00004 -0.00001 89 11ZZ 0.03104 -0.02979 -0.00003 -0.00004 -0.00001 90 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 11YZ 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0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -101.55070 -61.94422 -61.94218 -56.45963 -56.45939 1 1 Al 1S 0.00000 0.00002 0.00000 -0.00007 0.00000 2 2S 0.00000 -0.00011 0.00000 -0.00064 0.00000 3 2PX 0.00000 0.00019 0.00000 0.00012 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00043 0.00000 0.00000 6 3S 0.00002 0.00212 0.00000 -0.00308 0.00000 7 3PX 0.00001 0.00236 0.00000 -0.00004 0.00000 8 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00007 0.00000 -0.00140 10 4S -0.00004 0.02625 0.00000 0.02377 0.00001 11 4PX -0.00003 0.01017 0.00000 0.01025 0.00001 12 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00978 0.00000 -0.00457 14 5XX 0.00000 -0.00108 0.00000 -0.00037 0.00000 15 5YY 0.00000 0.00016 0.00000 0.00028 0.00000 16 5ZZ 0.00000 -0.00184 0.00000 0.00041 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00126 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0.15611 149 4PZ 0.00000 0.00000 0.00000 0.28645 150 5XX -0.00333 0.00000 0.00000 0.00000 0.00144 151 5YY -0.00373 0.00000 0.00000 0.00000 0.00003 152 5ZZ -0.00256 0.00000 0.00000 0.00000 0.00026 153 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00006 0.00000 -0.00024 0.00000 0.00000 162 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 163 3PY -0.00027 0.00000 -0.00245 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 165 4S 0.00013 0.00000 -0.00118 0.00000 0.00000 166 4PX 0.00000 -0.00040 0.00000 0.00000 0.00000 167 4PY -0.00119 0.00000 -0.00806 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 -0.00134 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY -0.00002 0.00000 0.00005 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 5YY 0.00264 152 5ZZ 0.00002 0.00114 153 5XY 0.00000 0.00000 0.00169 154 5XZ 0.00000 0.00000 0.00000 0.00032 155 5YZ 0.00000 0.00000 0.00000 0.00000 0.00084 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S -0.00002 0.00000 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8 Cl 1S 2.16061 157 2S -0.16506 2.38948 158 2PX 0.00000 0.00000 2.11309 159 2PY 0.00000 0.00000 0.00000 2.10199 160 2PZ 0.00000 0.00000 0.00000 0.00000 2.11791 161 3S 0.00052 -0.14835 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.10511 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 -0.09514 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10919 165 4S 0.00244 -0.07596 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 -0.01455 0.00000 0.00000 167 4PY 0.00000 0.00000 0.00000 -0.01147 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01625 169 5XX 0.00006 -0.00397 0.00000 0.00000 0.00000 170 5YY 0.00006 -0.00458 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00370 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 1.20476 162 3PX 0.00000 0.97421 163 3PY 0.00000 0.00000 0.88999 164 3PZ 0.00000 0.00000 0.00000 1.00396 165 4S 0.42013 0.00000 0.00000 0.00000 0.24311 166 4PX 0.00000 0.29188 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.22704 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.33346 0.00000 169 5XX -0.01133 0.00000 0.00000 0.00000 -0.00333 170 5YY -0.00552 0.00000 0.00000 0.00000 -0.00373 171 5ZZ -0.01366 0.00000 0.00000 0.00000 -0.00256 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PX 0.23005 167 4PY 0.00000 0.15613 168 4PZ 0.00000 0.00000 0.28644 169 5XX 0.00000 0.00000 0.00000 0.00144 170 5YY 0.00000 0.00000 0.00000 0.00003 0.00264 171 5ZZ 0.00000 0.00000 0.00000 0.00026 0.00002 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00114 172 5XY 0.00000 0.00169 173 5XZ 0.00000 0.00000 0.00032 174 5YZ 0.00000 0.00000 0.00000 0.00084 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88657 7 3PX 0.41080 8 3PY 0.49708 9 3PZ 0.33456 10 4S -0.05436 11 4PX 0.08682 12 4PY 0.03225 13 4PZ 0.07517 14 5XX 0.00702 15 5YY 0.06407 16 5ZZ -0.02265 17 5XY 0.08706 18 5XZ 0.06854 19 5YZ 0.04748 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88657 26 3PX 0.41080 27 3PY 0.49708 28 3PZ 0.33456 29 4S -0.05436 30 4PX 0.08682 31 4PY 0.03225 32 4PZ 0.07517 33 5XX 0.00702 34 5YY 0.06407 35 5ZZ -0.02265 36 5XY 0.08706 37 5XZ 0.06854 38 5YZ 0.04748 39 3 Br 1S 2.00288 40 2S 2.19171 41 3S 0.73200 42 4S 1.66191 43 5S 1.21458 44 6S 0.65515 45 7PX 1.99681 46 7PY 1.99732 47 7PZ 1.99698 48 8PX 1.99262 49 8PY 1.99398 50 8PZ 1.99296 51 9PX 0.91754 52 9PY 1.04002 53 9PZ 0.94852 54 10PX 0.70844 55 10PY 0.88489 56 10PZ 0.71864 57 11XX 1.05618 58 11YY 1.05737 59 11ZZ 1.05650 60 11XY 1.99066 61 11XZ 1.99006 62 11YZ 1.99069 63 12XX 0.10658 64 12YY 0.07671 65 12ZZ 0.10743 66 12XY 0.01138 67 12XZ 0.02562 68 12YZ 0.01363 69 4 Br 1S 2.00288 70 2S 2.19171 71 3S 0.73200 72 4S 1.66191 73 5S 1.21458 74 6S 0.65515 75 7PX 1.99681 76 7PY 1.99732 77 7PZ 1.99698 78 8PX 1.99262 79 8PY 1.99398 80 8PZ 1.99296 81 9PX 0.91754 82 9PY 1.04002 83 9PZ 0.94852 84 10PX 0.70844 85 10PY 0.88489 86 10PZ 0.71864 87 11XX 1.05618 88 11YY 1.05737 89 11ZZ 1.05650 90 11XY 1.99066 91 11XZ 1.99006 92 11YZ 1.99069 93 12XX 0.10658 94 12YY 0.07671 95 12ZZ 0.10743 96 12XY 0.01138 97 12XZ 0.02562 98 12YZ 0.01363 99 5 Cl 1S 1.99865 100 2S 1.98843 101 2PX 1.99121 102 2PY 1.99045 103 2PZ 1.99171 104 3S 1.45758 105 3PX 1.22990 106 3PY 1.15605 107 3PZ 1.25802 108 4S 0.53695 109 4PX 0.55527 110 4PY 0.44141 111 4PZ 0.63749 112 5XX -0.01616 113 5YY -0.00445 114 5ZZ -0.02028 115 5XY 0.00450 116 5XZ 0.00061 117 5YZ 0.00150 118 6 Cl 1S 1.99865 119 2S 1.98843 120 2PX 1.99121 121 2PY 1.99045 122 2PZ 1.99171 123 3S 1.45758 124 3PX 1.22988 125 3PY 1.15607 126 3PZ 1.25802 127 4S 0.53695 128 4PX 0.55524 129 4PY 0.44144 130 4PZ 0.63749 131 5XX -0.01616 132 5YY -0.00445 133 5ZZ -0.02028 134 5XY 0.00450 135 5XZ 0.00061 136 5YZ 0.00150 137 7 Cl 1S 1.99865 138 2S 1.98843 139 2PX 1.99121 140 2PY 1.99045 141 2PZ 1.99171 142 3S 1.45758 143 3PX 1.22990 144 3PY 1.15605 145 3PZ 1.25802 146 4S 0.53695 147 4PX 0.55528 148 4PY 0.44140 149 4PZ 0.63749 150 5XX -0.01616 151 5YY -0.00445 152 5ZZ -0.02028 153 5XY 0.00450 154 5XZ 0.00061 155 5YZ 0.00150 156 8 Cl 1S 1.99865 157 2S 1.98843 158 2PX 1.99121 159 2PY 1.99045 160 2PZ 1.99171 161 3S 1.45758 162 3PX 1.22988 163 3PY 1.15607 164 3PZ 1.25802 165 4S 0.53695 166 4PX 0.55524 167 4PY 0.44144 168 4PZ 0.63749 169 5XX -0.01616 170 5YY -0.00445 171 5ZZ -0.02028 172 5XY 0.00450 173 5XZ 0.00061 174 5YZ 0.00150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213693 -0.004527 0.223119 0.223114 0.411558 0.411559 2 Al -0.004527 11.213693 0.223114 0.223119 -0.002969 -0.002969 3 Br 0.223119 0.223114 34.800277 -0.043943 -0.018197 -0.018198 4 Br 0.223114 0.223119 -0.043943 34.800275 -0.018197 -0.018198 5 Cl 0.411558 -0.002969 -0.018197 -0.018197 16.844791 -0.018172 6 Cl 0.411559 -0.002969 -0.018198 -0.018198 -0.018172 16.844794 7 Cl -0.002969 0.411558 -0.018198 -0.018198 0.000011 -0.000002 8 Cl -0.002969 0.411559 -0.018197 -0.018198 -0.000002 0.000011 7 8 1 Al -0.002969 -0.002969 2 Al 0.411558 0.411559 3 Br -0.018198 -0.018197 4 Br -0.018198 -0.018198 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844796 -0.018172 8 Cl -0.018172 16.844790 Mulliken charges: 1 1 Al 0.527424 2 Al 0.527423 3 Br -0.129777 4 Br -0.129775 5 Cl -0.198822 6 Cl -0.198825 7 Cl -0.198825 8 Cl -0.198822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527424 2 Al 0.527423 3 Br -0.129777 4 Br -0.129775 5 Cl -0.198822 6 Cl -0.198825 7 Cl -0.198825 8 Cl -0.198822 Electronic spatial extent (au): = 3922.7954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0056 YY= -120.6137 ZZ= -105.0713 XY= -0.0002 XZ= 0.0001 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4421 YY= -4.0502 ZZ= 11.4922 XY= -0.0002 XZ= 0.0001 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0072 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0026 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.7840 YYYY= -1150.4646 ZZZZ= -754.0210 XXXY= -0.0009 XXXZ= 0.0009 YYYX= -0.0011 YYYZ= -0.0147 ZZZX= 0.0004 ZZZY= -0.0211 XXYY= -708.6579 XXZZ= -590.2469 YYZZ= -328.1300 XXYZ= -0.0111 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.788645009210D+03 E-N=-2.137154126374D+04 KE= 7.430055086224D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.981268 583.761403 2 O -482.981052 583.702941 3 O -101.550706 136.906801 4 O -101.550706 136.906760 5 O -101.550705 136.906859 6 O -101.550705 136.906818 7 O -61.944219 119.363560 8 O -61.942183 119.471346 9 O -56.459634 117.116187 10 O -56.459391 117.125949 11 O -56.459112 117.126784 12 O -56.458974 117.132356 13 O -56.457839 117.134112 14 O -56.457529 117.146501 15 O -56.168231 79.150139 16 O -56.168229 79.150364 17 O -9.469270 21.543512 18 O -9.469255 21.544331 19 O -9.469252 21.544263 20 O -9.469249 21.544137 21 O -8.652346 27.582816 22 O -8.651727 27.599643 23 O -7.229644 20.536714 24 O -7.229643 20.536960 25 O -7.229630 20.538728 26 O -7.229629 20.538923 27 O -7.225048 20.547143 28 O -7.225048 20.547204 29 O -7.225024 20.551445 30 O -7.225020 20.551978 31 O -7.224810 20.544822 32 O -7.224798 20.547061 33 O -7.224789 20.548636 34 O -7.224782 20.549763 35 O -6.598670 26.127512 36 O -6.598657 26.131519 37 O -6.597853 26.132592 38 O -6.597845 26.135231 39 O -6.592898 26.141983 40 O -6.592878 26.147530 41 O -4.245509 10.772901 42 O -4.245507 10.772654 43 O -2.800186 9.816070 44 O -2.800184 9.815368 45 O -2.799135 9.806545 46 O -2.799120 9.809356 47 O -2.797436 9.806319 48 O -2.797431 9.806903 49 O -2.716631 21.383543 50 O -2.716631 21.383691 51 O -2.716502 21.392778 52 O -2.716499 21.392183 53 O -2.712478 21.397181 54 O -2.712473 21.399162 55 O -2.711855 21.398001 56 O -2.711855 21.398494 57 O -2.710766 21.395930 58 O -2.710761 21.397025 59 O -0.854029 3.260448 60 O -0.836293 3.007005 61 O -0.827715 3.344599 62 O -0.827094 3.866346 63 O -0.825584 3.138186 64 O -0.825450 3.141430 65 O -0.491262 2.039543 66 O -0.486288 2.246643 67 O -0.430814 2.124123 68 O -0.424064 2.217452 69 O -0.414790 2.143652 70 O -0.399598 2.320471 71 O -0.399486 2.326238 72 O -0.383245 2.517561 73 O -0.369869 2.287692 74 O -0.366930 2.395863 75 O -0.353709 2.185184 76 O -0.353221 2.234947 77 O -0.349923 2.276941 78 O -0.344366 2.251512 79 O -0.342587 2.370251 80 O -0.336459 2.335580 81 O -0.334117 2.471217 82 O -0.330271 2.457228 83 V -0.055507 2.391923 84 V -0.053979 2.534883 85 V -0.028515 1.579020 86 V 0.017732 1.748298 87 V 0.019777 1.240070 88 V 0.027455 1.475256 89 V 0.037475 1.867776 90 V 0.040210 1.234145 91 V 0.078208 1.122571 92 V 0.097495 0.944448 93 V 0.140298 1.464689 94 V 0.142193 1.225070 95 V 0.152051 1.363668 96 V 0.152729 1.365958 97 V 0.186107 1.535767 98 V 0.205764 1.278491 99 V 0.219802 1.682054 100 V 0.255795 1.717895 101 V 0.307276 1.884409 102 V 0.311050 1.749043 103 V 0.314315 1.708772 104 V 0.322166 1.847362 105 V 0.327604 2.007667 106 V 0.341033 1.653489 107 V 0.346359 1.484784 108 V 0.351312 1.744886 109 V 0.394093 2.626636 110 V 0.395016 2.816093 111 V 0.413170 2.057377 112 V 0.416593 2.094158 113 V 0.429968 2.184116 114 V 0.435254 2.846155 115 V 0.459458 2.280215 116 V 0.475858 2.294661 117 V 0.479034 2.091492 118 V 0.480496 2.096820 119 V 0.490355 1.943769 120 V 0.501000 2.718346 121 V 0.517175 2.879024 122 V 0.531275 2.310370 123 V 0.555219 2.912171 124 V 0.555748 2.740680 125 V 0.585506 3.027583 126 V 0.589321 3.393288 127 V 0.591557 2.775190 128 V 0.595675 2.762729 129 V 0.599380 2.120806 130 V 0.619501 2.871320 131 V 0.628301 3.108058 132 V 0.643041 3.197671 133 V 0.647632 3.151748 134 V 0.651432 3.202489 135 V 0.666925 2.560310 136 V 0.703063 2.963855 137 V 0.721209 2.558311 138 V 0.728395 2.711602 139 V 0.850782 2.786632 140 V 0.854368 2.694840 141 V 0.855205 2.625216 142 V 0.855764 2.645672 143 V 0.855915 2.629040 144 V 0.856458 2.629337 145 V 0.858115 2.692781 146 V 0.858750 2.627817 147 V 0.892783 2.920316 148 V 0.893059 2.719510 149 V 0.932998 2.793020 150 V 0.933601 2.730134 151 V 0.938022 3.100328 152 V 0.939559 2.619575 153 V 0.939838 2.799565 154 V 0.972478 2.637418 155 V 0.973337 2.647576 156 V 0.985120 2.987406 157 V 1.008382 2.778267 158 V 1.057009 3.042441 159 V 1.217346 3.173764 160 V 1.225936 3.155366 161 V 1.280884 3.216232 162 V 1.281886 3.191762 163 V 1.602263 6.561651 164 V 1.708762 6.627006 165 V 2.033556 6.188532 166 V 2.064850 6.153103 167 V 4.246403 14.866451 168 V 4.264677 14.859034 169 V 4.278894 14.847915 170 V 4.283938 14.776332 171 V 8.670553 33.716209 172 V 8.791803 34.066147 173 V 75.546523 346.969741 174 V 77.790628 355.690469 Total kinetic energy from orbitals= 7.430055086224D+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: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47136 2 Al 1 S Cor( 2S) 1.99959 -4.90806 3 Al 1 S Val( 3S) 0.62439 -0.22492 4 Al 1 S Ryd( 4S) 0.00130 0.15838 5 Al 1 S Ryd( 5S) 0.00001 1.99625 6 Al 1 px Cor( 2p) 1.99993 -2.79630 7 Al 1 px Val( 3p) 0.32333 -0.05373 8 Al 1 px Ryd( 4p) 0.00476 0.17355 9 Al 1 py Cor( 2p) 1.99997 -2.79342 10 Al 1 py Val( 3p) 0.33281 -0.02442 11 Al 1 py Ryd( 4p) 0.00768 0.18026 12 Al 1 pz Cor( 2p) 1.99993 -2.79831 13 Al 1 pz Val( 3p) 0.31962 -0.06963 14 Al 1 pz Ryd( 4p) 0.00418 0.14020 15 Al 1 dxy Ryd( 3d) 0.01412 0.54194 16 Al 1 dxz Ryd( 3d) 0.01117 0.49049 17 Al 1 dyz Ryd( 3d) 0.00899 0.41864 18 Al 1 dx2y2 Ryd( 3d) 0.01506 0.47744 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47655 20 Al 2 S Cor( 1S) 2.00000 -55.47136 21 Al 2 S Cor( 2S) 1.99959 -4.90806 22 Al 2 S Val( 3S) 0.62439 -0.22492 23 Al 2 S Ryd( 4S) 0.00130 0.15838 24 Al 2 S Ryd( 5S) 0.00001 1.99625 25 Al 2 px Cor( 2p) 1.99993 -2.79630 26 Al 2 px Val( 3p) 0.32333 -0.05373 27 Al 2 px Ryd( 4p) 0.00476 0.17355 28 Al 2 py Cor( 2p) 1.99997 -2.79342 29 Al 2 py Val( 3p) 0.33281 -0.02442 30 Al 2 py Ryd( 4p) 0.00768 0.18026 31 Al 2 pz Cor( 2p) 1.99993 -2.79831 32 Al 2 pz Val( 3p) 0.31962 -0.06963 33 Al 2 pz Ryd( 4p) 0.00418 0.14020 34 Al 2 dxy Ryd( 3d) 0.01412 0.54194 35 Al 2 dxz Ryd( 3d) 0.01117 0.49049 36 Al 2 dyz Ryd( 3d) 0.00899 0.41864 37 Al 2 dx2y2 Ryd( 3d) 0.01506 0.47744 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47655 39 Br 3 S Cor( 1S) 2.00000 -476.58804 40 Br 3 S Cor( 2S) 1.99992 -68.16234 41 Br 3 S Cor( 3S) 1.99979 -8.37793 42 Br 3 S Val( 4S) 1.86521 -1.17399 43 Br 3 S Ryd( 5S) 0.00062 2.50826 44 Br 3 S Ryd( 6S) 0.00009 18.74713 45 Br 3 S Ryd( 8S) 0.00000 44.01757 46 Br 3 S Ryd( 7S) 0.00000 21.89587 47 Br 3 px Cor( 2p) 1.99999 -54.68451 48 Br 3 px Cor( 3p) 1.99990 -8.36622 49 Br 3 px Val( 4p) 1.71615 -0.37503 50 Br 3 px Ryd( 5p) 0.00013 0.70244 51 Br 3 py Cor( 2p) 2.00000 -54.68231 52 Br 3 py Cor( 3p) 1.99998 -8.36155 53 Br 3 py Val( 4p) 1.94208 -0.36137 54 Br 3 py Ryd( 5p) 0.00006 0.55920 55 Br 3 pz Cor( 2p) 1.99999 -54.68386 56 Br 3 pz Cor( 3p) 1.99995 -8.36575 57 Br 3 pz Val( 4p) 1.80073 -0.38510 58 Br 3 pz Ryd( 5p) 0.00016 0.87434 59 Br 3 dxy Cor( 3d) 1.99999 -2.71245 60 Br 3 dxy Ryd( 4d) 0.00042 0.47024 61 Br 3 dxz Cor( 3d) 1.99993 -2.71652 62 Br 3 dxz Ryd( 4d) 0.00439 0.74127 63 Br 3 dyz Cor( 3d) 1.99999 -2.71184 64 Br 3 dyz Ryd( 4d) 0.00271 0.46193 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.71250 66 Br 3 dx2y2 Ryd( 4d) 0.00065 0.53680 67 Br 3 dz2 Cor( 3d) 1.99998 -2.71470 68 Br 3 dz2 Ryd( 4d) 0.00349 0.54080 69 Br 4 S Cor( 1S) 2.00000 -476.58804 70 Br 4 S Cor( 2S) 1.99992 -68.16234 71 Br 4 S Cor( 3S) 1.99979 -8.37793 72 Br 4 S Val( 4S) 1.86521 -1.17399 73 Br 4 S Ryd( 5S) 0.00062 2.50826 74 Br 4 S Ryd( 6S) 0.00009 18.74708 75 Br 4 S Ryd( 8S) 0.00000 44.01762 76 Br 4 S Ryd( 7S) 0.00000 21.89588 77 Br 4 px Cor( 2p) 1.99999 -54.68452 78 Br 4 px Cor( 3p) 1.99990 -8.36621 79 Br 4 px Val( 4p) 1.71615 -0.37503 80 Br 4 px Ryd( 5p) 0.00013 0.70244 81 Br 4 py Cor( 2p) 2.00000 -54.68232 82 Br 4 py Cor( 3p) 1.99998 -8.36155 83 Br 4 py Val( 4p) 1.94208 -0.36137 84 Br 4 py Ryd( 5p) 0.00006 0.55920 85 Br 4 pz Cor( 2p) 1.99999 -54.68387 86 Br 4 pz Cor( 3p) 1.99995 -8.36574 87 Br 4 pz Val( 4p) 1.80073 -0.38510 88 Br 4 pz Ryd( 5p) 0.00016 0.87434 89 Br 4 dxy Cor( 3d) 1.99999 -2.71245 90 Br 4 dxy Ryd( 4d) 0.00042 0.47024 91 Br 4 dxz Cor( 3d) 1.99993 -2.71652 92 Br 4 dxz Ryd( 4d) 0.00439 0.74127 93 Br 4 dyz Cor( 3d) 1.99999 -2.71184 94 Br 4 dyz Ryd( 4d) 0.00271 0.46193 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.71250 96 Br 4 dx2y2 Ryd( 4d) 0.00065 0.53680 97 Br 4 dz2 Cor( 3d) 1.99998 -2.71470 98 Br 4 dz2 Ryd( 4d) 0.00349 0.54080 99 Cl 5 S Cor( 1S) 2.00000 -100.48611 100 Cl 5 S Cor( 2S) 1.99978 -10.18452 101 Cl 5 S Val( 3S) 1.88726 -1.09000 102 Cl 5 S Ryd( 4S) 0.00015 0.71728 103 Cl 5 S Ryd( 5S) 0.00001 4.24992 104 Cl 5 px Cor( 2p) 1.99997 -7.22203 105 Cl 5 px Val( 3p) 1.88238 -0.34542 106 Cl 5 px Ryd( 4p) 0.00044 0.57002 107 Cl 5 py Cor( 2p) 1.99995 -7.22414 108 Cl 5 py Val( 3p) 1.79387 -0.36288 109 Cl 5 py Ryd( 4p) 0.00105 0.50334 110 Cl 5 pz Cor( 2p) 1.99999 -7.22114 111 Cl 5 pz Val( 3p) 1.92495 -0.33847 112 Cl 5 pz Ryd( 4p) 0.00031 0.52538 113 Cl 5 dxy Ryd( 3d) 0.00216 0.99698 114 Cl 5 dxz Ryd( 3d) 0.00034 0.86619 115 Cl 5 dyz Ryd( 3d) 0.00092 0.88415 116 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93199 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91547 118 Cl 6 S Cor( 1S) 2.00000 -100.48611 119 Cl 6 S Cor( 2S) 1.99978 -10.18451 120 Cl 6 S Val( 3S) 1.88726 -1.09000 121 Cl 6 S Ryd( 4S) 0.00015 0.71729 122 Cl 6 S Ryd( 5S) 0.00001 4.24991 123 Cl 6 px Cor( 2p) 1.99997 -7.22203 124 Cl 6 px Val( 3p) 1.88236 -0.34542 125 Cl 6 px Ryd( 4p) 0.00044 0.57001 126 Cl 6 py Cor( 2p) 1.99995 -7.22414 127 Cl 6 py Val( 3p) 1.79389 -0.36288 128 Cl 6 py Ryd( 4p) 0.00105 0.50335 129 Cl 6 pz Cor( 2p) 1.99999 -7.22114 130 Cl 6 pz Val( 3p) 1.92495 -0.33847 131 Cl 6 pz Ryd( 4p) 0.00031 0.52537 132 Cl 6 dxy Ryd( 3d) 0.00216 0.99701 133 Cl 6 dxz Ryd( 3d) 0.00034 0.86619 134 Cl 6 dyz Ryd( 3d) 0.00092 0.88415 135 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93196 136 Cl 6 dz2 Ryd( 3d) 0.00080 0.91547 137 Cl 7 S Cor( 1S) 2.00000 -100.48611 138 Cl 7 S Cor( 2S) 1.99978 -10.18451 139 Cl 7 S Val( 3S) 1.88726 -1.09000 140 Cl 7 S Ryd( 4S) 0.00015 0.71728 141 Cl 7 S Ryd( 5S) 0.00001 4.24992 142 Cl 7 px Cor( 2p) 1.99997 -7.22203 143 Cl 7 px Val( 3p) 1.88238 -0.34542 144 Cl 7 px Ryd( 4p) 0.00044 0.57002 145 Cl 7 py Cor( 2p) 1.99995 -7.22414 146 Cl 7 py Val( 3p) 1.79387 -0.36288 147 Cl 7 py Ryd( 4p) 0.00105 0.50334 148 Cl 7 pz Cor( 2p) 1.99999 -7.22113 149 Cl 7 pz Val( 3p) 1.92495 -0.33847 150 Cl 7 pz Ryd( 4p) 0.00031 0.52538 151 Cl 7 dxy Ryd( 3d) 0.00216 0.99698 152 Cl 7 dxz Ryd( 3d) 0.00034 0.86619 153 Cl 7 dyz Ryd( 3d) 0.00092 0.88416 154 Cl 7 dx2y2 Ryd( 3d) 0.00159 0.93200 155 Cl 7 dz2 Ryd( 3d) 0.00080 0.91547 156 Cl 8 S Cor( 1S) 2.00000 -100.48611 157 Cl 8 S Cor( 2S) 1.99978 -10.18451 158 Cl 8 S Val( 3S) 1.88726 -1.09000 159 Cl 8 S Ryd( 4S) 0.00015 0.71729 160 Cl 8 S Ryd( 5S) 0.00001 4.24991 161 Cl 8 px Cor( 2p) 1.99997 -7.22203 162 Cl 8 px Val( 3p) 1.88235 -0.34543 163 Cl 8 px Ryd( 4p) 0.00044 0.57001 164 Cl 8 py Cor( 2p) 1.99995 -7.22414 165 Cl 8 py Val( 3p) 1.79390 -0.36288 166 Cl 8 py Ryd( 4p) 0.00105 0.50335 167 Cl 8 pz Cor( 2p) 1.99999 -7.22114 168 Cl 8 pz Val( 3p) 1.92495 -0.33847 169 Cl 8 pz Ryd( 4p) 0.00031 0.52538 170 Cl 8 dxy Ryd( 3d) 0.00216 0.99702 171 Cl 8 dxz Ryd( 3d) 0.00034 0.86619 172 Cl 8 dyz Ryd( 3d) 0.00092 0.88415 173 Cl 8 dx2y2 Ryd( 3d) 0.00159 0.93196 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91546 WARNING: Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.32814 9.99942 1.60016 0.07228 11.67186 Al 2 1.32814 9.99942 1.60016 0.07228 11.67186 Br 3 -0.33628 27.99939 7.32417 0.01271 35.33628 Br 4 -0.33628 27.99939 7.32417 0.01271 35.33628 Cl 5 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 6 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 7 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 8 -0.49593 9.99970 7.48846 0.00777 17.49593 ======================================================================= * Total * 0.00000 115.99641 47.80251 0.20108 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80251 ( 99.5886% of 48) Natural Minimal Basis 163.79892 ( 99.8774% of 164) Natural Rydberg Basis 0.20108 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 4 [core]4S( 1.87)4p( 5.46)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.98511 1.01489 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98871 ( 97.893% of 48) ================== ============================ Total Lewis 162.98511 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83475 ( 0.509% of 164) Rydberg non-Lewis 0.18014 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01489 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96378) BD ( 1)Al 1 -Br 3 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 2. (1.96378) BD ( 1)Al 1 -Br 4 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0001 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 3. (1.97666) BD ( 1)Al 1 -Cl 5 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 5 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 4. (1.97666) BD ( 1)Al 1 -Cl 6 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 6 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 5. (1.96378) BD ( 1)Al 2 -Br 3 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0819 0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 6. (1.96378) BD ( 1)Al 2 -Br 4 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 -0.0001 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 7. (1.97666) BD ( 1)Al 2 -Cl 7 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 7 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 8. (1.97666) BD ( 1)Al 2 -Cl 8 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 -0.1208 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 8 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99990) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99993) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99990) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99998) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99993) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99978) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98127) LP ( 1)Br 3 s( 60.33%)p 0.66( 39.63%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6295 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 68. (1.94460) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 69. (1.98127) LP ( 1)Br 4 s( 60.33%)p 0.66( 39.63%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.6295 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 70. (1.94460) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 71. (1.98376) LP ( 1)Cl 5 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2498 0.0039 0.0002 0.4772 -0.0075 0.0000 0.0001 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 72. (1.93370) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 -0.4975 -0.0050 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 73. (1.92635) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 74. (1.98376) LP ( 1)Cl 6 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2499 0.0039 -0.0002 -0.4772 0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 75. (1.93370) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 0.4976 0.0050 0.0000 0.0001 0.0000 -0.0113 0.0000 0.0000 -0.0216 0.0004 76. (1.92635) LP ( 3)Cl 6 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 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 77. (1.98376) LP ( 1)Cl 7 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2498 -0.0039 0.0002 0.4772 -0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 78. (1.93370) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 -0.4975 -0.0050 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 79. (1.92636) 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 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0211 0.0000 0.0000 80. (1.98376) LP ( 1)Cl 8 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 -0.0002 -0.4772 0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 81. (1.93370) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 0.8666 0.0093 0.0000 0.4976 0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0216 0.0004 82. (1.92635) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 83. (0.02418) RY*( 1)Al 1 s( 0.48%)p34.41( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0626 0.0027 0.0000 -0.1953 0.3570 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.8600 0.2999 84. (0.02086) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5276 0.0000 0.0000 0.0000 0.8307 0.0001 0.0000 0.0000 0.0000 85. (0.02019) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2000 0.3912 -0.0001 0.8983 -0.0001 0.0000 0.0000 86. (0.00899) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 0.0001 0.0002 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.63%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 -0.0245 0.5756 0.0000 -0.0001 -0.0031 0.0000 0.0000 0.0000 -0.0019 0.0000 -0.0001 -0.4726 0.5857 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0001 0.0011 0.0000 0.0000 -0.0001 0.0022 0.0000 0.0383 0.8472 0.0000 0.0000 0.0001 0.5299 0.0001 0.0000 -0.0016 0.0021 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0225 0.9184 0.0000 -0.3950 0.0000 0.0000 0.0001 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.25%)d99.99( 49.66%) 0.0000 0.0000 0.0141 0.0243 0.0101 0.0000 -0.0586 -0.7065 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0321 0.7039 91. (0.00067) RY*( 9)Al 1 s( 89.37%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 -0.0198 -0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 -0.2385 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02418) RY*( 1)Al 2 s( 0.48%)p34.41( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0626 0.0027 0.0000 0.1953 -0.3570 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.8600 0.2999 94. (0.02086) RY*( 2)Al 2 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1777 0.5276 0.0000 -0.0001 0.0001 0.8307 -0.0001 0.0000 0.0000 0.0000 95. (0.02019) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.2000 -0.3912 0.0001 0.8983 0.0001 0.0000 0.0000 96. (0.00899) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0001 0.0002 97. (0.00373) RY*( 5)Al 2 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.63%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 0.0245 -0.5756 0.0000 -0.0001 -0.0032 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 -0.4726 0.5857 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0001 0.0012 0.0000 0.0000 0.0001 -0.0022 0.0000 0.0383 0.8472 0.0000 0.0000 0.0001 -0.5299 -0.0001 0.0000 -0.0016 0.0021 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0225 0.9184 0.0000 0.3950 0.0000 0.0000 -0.0001 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.25%)d99.99( 49.66%) 0.0000 0.0000 0.0141 0.0243 0.0101 0.0000 0.0586 0.7065 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0321 0.7039 101. (0.00067) RY*( 9)Al 2 s( 89.37%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0198 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 -0.2385 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00050) RY*( 1)Br 3 s( 1.93%)p 0.12( 0.22%)d50.73( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0805 0.1071 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.5586 0.0000 -0.8163 104. (0.00043) RY*( 2)Br 3 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00042) RY*( 3)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 106. (0.00034) RY*( 4)Br 3 s( 78.39%)p 0.06( 4.61%)d 0.22( 16.99%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.2136 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.3540 0.0000 0.2113 107. (0.00022) RY*( 5)Br 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0001 108. (0.00018) RY*( 6)Br 3 s( 12.43%)p 3.74( 46.52%)d 3.30( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3519 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3074 109. (0.00006) RY*( 7)Br 3 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 110. (0.00002) RY*( 8)Br 3 s( 31.05%)p 0.84( 26.08%)d 1.38( 42.88%) 111. (0.00003) RY*( 9)Br 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 112. (0.00001) RY*(10)Br 3 s( 76.46%)p 0.29( 22.54%)d 0.01( 0.99%) 113. (0.00000) RY*(11)Br 3 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 114. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 115. (0.00050) RY*( 1)Br 4 s( 1.93%)p 0.12( 0.22%)d50.73( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0805 0.1071 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.5586 0.0000 -0.8163 116. (0.00043) RY*( 2)Br 4 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00042) RY*( 3)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00034) RY*( 4)Br 4 s( 78.39%)p 0.06( 4.61%)d 0.22( 16.99%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0220 0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 0.0000 0.2113 119. (0.00022) RY*( 5)Br 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0000 -0.0002 0.0000 -0.0002 120. (0.00018) RY*( 6)Br 4 s( 12.43%)p 3.74( 46.52%)d 3.30( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3519 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0232 0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.5621 0.0000 -0.3074 121. (0.00006) RY*( 7)Br 4 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 122. (0.00002) RY*( 8)Br 4 s( 31.05%)p 0.84( 26.08%)d 1.38( 42.88%) 123. (0.00003) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 124. (0.00001) RY*(10)Br 4 s( 76.46%)p 0.29( 22.54%)d 0.01( 0.99%) 125. (0.00000) RY*(11)Br 4 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 126. (0.00000) RY*(12)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00022) RY*( 1)Cl 5 s( 59.04%)p 0.29( 17.38%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0220 0.0000 -0.0100 0.3910 0.0000 -0.0117 -0.1438 0.0000 0.0000 0.0000 -0.3248 0.0000 0.0000 0.3533 0.0737 128. (0.00015) RY*( 2)Cl 5 s( 6.78%)p 2.75( 18.61%)d11.01( 74.61%) 0.0000 0.0000 -0.0042 0.2592 -0.0239 0.0000 0.0056 0.4171 0.0000 0.0192 0.1084 0.0000 0.0000 0.0000 0.1186 0.0000 0.0001 -0.8265 -0.2211 129. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.38%)d71.55( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0226 0.1152 0.0000 -0.6296 0.7680 0.0001 0.0001 130. (0.00011) RY*( 4)Cl 5 s( 0.96%)p50.04( 47.94%)d53.35( 51.11%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 0.0311 0.0928 0.0000 -0.0328 -0.6846 0.0000 0.0000 -0.0001 0.6224 0.0000 0.0000 -0.0283 0.3505 131. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 132. (0.00003) RY*( 6)Cl 5 s( 11.95%)p 5.48( 65.50%)d 1.89( 22.55%) 133. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 134. (0.00001) RY*( 8)Cl 5 s( 22.87%)p 1.66( 37.99%)d 1.71( 39.14%) 135. (0.00000) RY*( 9)Cl 5 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 136. (0.00000) RY*(10)Cl 5 s( 1.62%)p 6.22( 10.10%)d54.36( 88.27%) 137. (0.00022) RY*( 1)Cl 6 s( 59.04%)p 0.29( 17.39%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0220 0.0000 -0.0100 0.3911 0.0000 0.0117 0.1437 0.0000 0.0000 0.0000 0.3248 0.0000 -0.0001 0.3534 0.0736 138. (0.00015) RY*( 2)Cl 6 s( 6.77%)p 2.75( 18.61%)d11.02( 74.61%) 0.0000 0.0000 -0.0042 0.2591 -0.0239 0.0000 0.0056 0.4171 0.0000 -0.0192 -0.1085 0.0000 0.0000 0.0000 -0.1184 0.0000 0.0001 -0.8266 -0.2210 139. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.38%)d71.54( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 0.6297 0.7679 0.0001 0.0001 140. (0.00011) RY*( 4)Cl 6 s( 0.96%)p50.03( 47.94%)d53.33( 51.10%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 0.0311 0.0929 0.0000 0.0328 0.6846 0.0000 0.0000 0.0001 -0.6224 0.0000 0.0000 -0.0285 0.3505 141. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 142. (0.00003) RY*( 6)Cl 6 s( 11.95%)p 5.48( 65.49%)d 1.89( 22.56%) 143. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.77%)d11.88( 92.23%) 144. (0.00001) RY*( 8)Cl 6 s( 22.88%)p 1.66( 37.98%)d 1.71( 39.14%) 145. (0.00000) RY*( 9)Cl 6 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 146. (0.00000) RY*(10)Cl 6 s( 1.62%)p 6.22( 10.10%)d54.33( 88.27%) 147. (0.00022) RY*( 1)Cl 7 s( 59.04%)p 0.29( 17.38%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0220 0.0000 0.0100 -0.3910 0.0000 -0.0117 -0.1438 0.0000 0.0000 0.0000 0.3249 0.0000 0.0000 0.3533 0.0737 148. (0.00015) RY*( 2)Cl 7 s( 6.78%)p 2.75( 18.61%)d11.01( 74.61%) 0.0000 0.0000 -0.0042 0.2592 -0.0239 0.0000 -0.0056 -0.4171 0.0000 0.0192 0.1084 0.0000 0.0000 0.0000 -0.1186 0.0000 0.0001 -0.8265 -0.2210 149. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 1.38%)d71.50( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1153 0.0000 0.6296 0.7680 0.0000 0.0001 150. (0.00011) RY*( 4)Cl 7 s( 0.96%)p50.04( 47.94%)d53.35( 51.10%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 -0.0311 -0.0928 0.0000 -0.0328 -0.6846 0.0000 0.0000 -0.0001 -0.6224 0.0000 0.0000 -0.0283 0.3505 151. (0.00006) RY*( 5)Cl 7 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 152. (0.00003) RY*( 6)Cl 7 s( 11.95%)p 5.48( 65.50%)d 1.89( 22.55%) 153. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 154. (0.00001) RY*( 8)Cl 7 s( 22.87%)p 1.66( 37.99%)d 1.71( 39.14%) 155. (0.00000) RY*( 9)Cl 7 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 156. (0.00000) RY*(10)Cl 7 s( 1.62%)p 6.22( 10.10%)d54.37( 88.27%) 157. (0.00022) RY*( 1)Cl 8 s( 59.04%)p 0.29( 17.39%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7680 -0.0220 0.0000 0.0100 -0.3911 0.0000 0.0117 0.1437 0.0000 0.0000 0.0000 -0.3247 0.0000 0.0000 0.3534 0.0737 158. (0.00015) RY*( 2)Cl 8 s( 6.77%)p 2.75( 18.62%)d11.02( 74.61%) 0.0000 0.0000 -0.0042 0.2591 -0.0239 0.0000 -0.0056 -0.4171 0.0000 -0.0192 -0.1085 0.0000 0.0000 0.0000 0.1183 0.0000 0.0001 -0.8266 -0.2211 159. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 1.38%)d71.59( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0226 -0.1152 0.0000 -0.6297 0.7679 0.0000 0.0001 160. (0.00011) RY*( 4)Cl 8 s( 0.96%)p50.02( 47.94%)d53.33( 51.11%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 -0.0312 -0.0929 0.0000 0.0328 0.6846 0.0000 0.0000 0.0001 0.6224 0.0000 0.0000 -0.0286 0.3505 161. (0.00006) RY*( 5)Cl 8 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 162. (0.00003) RY*( 6)Cl 8 s( 11.95%)p 5.48( 65.49%)d 1.89( 22.56%) 163. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 7.77%)d11.88( 92.23%) 164. (0.00001) RY*( 8)Cl 8 s( 22.88%)p 1.66( 37.98%)d 1.71( 39.14%) 165. (0.00000) RY*( 9)Cl 8 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 166. (0.00000) RY*(10)Cl 8 s( 1.63%)p 6.22( 10.11%)d54.31( 88.27%) 167. (0.12806) BD*( 1)Al 1 -Br 3 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 168. (0.12806) BD*( 1)Al 1 -Br 4 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0001 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 169. (0.08063) BD*( 1)Al 1 -Cl 5 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 5 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 170. (0.08063) BD*( 1)Al 1 -Cl 6 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 6 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 171. (0.12806) BD*( 1)Al 2 -Br 3 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0819 0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 172. (0.12806) BD*( 1)Al 2 -Br 4 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 -0.0001 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 173. (0.08063) BD*( 1)Al 2 -Cl 7 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 7 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 174. (0.08063) BD*( 1)Al 2 -Cl 8 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 -0.1208 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 8 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 2. BD ( 1)Al 1 -Br 4 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 3. BD ( 1)Al 1 -Cl 5 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 4. BD ( 1)Al 1 -Cl 6 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 5. BD ( 1)Al 2 -Br 3 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 6. BD ( 1)Al 2 -Br 4 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 7. BD ( 1)Al 2 -Cl 7 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 8. BD ( 1)Al 2 -Cl 8 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 67. LP ( 1)Br 3 -- -- 180.0 0.0 -- -- -- -- 68. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 117.6 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 209.8 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 242.4 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 150.2 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Cl 7 -- -- 90.0 62.4 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 90.0 330.2 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 297.6 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 29.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Br 3 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 168. BD*( 1)Al 1 -Br 4 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 171. BD*( 1)Al 2 -Br 3 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 172. BD*( 1)Al 2 -Br 4 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 0.59 1.02 0.022 1. BD ( 1)Al 1 -Br 3 / 99. RY*( 7)Al 2 0.50 0.84 0.019 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.66 0.65 0.038 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 0.69 0.65 0.019 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.19 0.65 0.034 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 0.59 1.02 0.022 2. BD ( 1)Al 1 -Br 4 / 99. RY*( 7)Al 2 0.50 0.84 0.019 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.66 0.65 0.038 2. BD ( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.19 0.65 0.034 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 0.69 0.65 0.019 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 3. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.87 1.13 0.028 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Br 3 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.94 0.83 0.025 4. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.87 1.13 0.028 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.94 0.83 0.025 5. BD ( 1)Al 2 -Br 3 / 89. RY*( 7)Al 1 0.50 0.84 0.019 5. BD ( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 0.59 1.02 0.022 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 0.69 0.65 0.019 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.19 0.65 0.034 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.66 0.65 0.038 5. BD ( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 5. BD ( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 / 89. RY*( 7)Al 1 0.50 0.84 0.019 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 0.59 1.02 0.022 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.19 0.65 0.034 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 0.69 0.65 0.019 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.66 0.65 0.038 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 7. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.87 1.13 0.028 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.94 0.83 0.025 8. BD ( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 0.87 1.13 0.028 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 1.70 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.94 0.83 0.025 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 0.65 4.93 0.052 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 0.65 4.93 0.052 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 0.65 4.93 0.052 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 0.65 4.93 0.052 20. CR ( 2)Br 3 / 83. RY*( 1)Al 1 0.59 68.58 0.181 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 1.34 68.55 0.272 20. CR ( 2)Br 3 / 93. RY*( 1)Al 2 0.59 68.58 0.181 20. CR ( 2)Br 3 / 95. RY*( 3)Al 2 1.34 68.55 0.272 34. CR ( 2)Br 4 / 83. RY*( 1)Al 1 0.59 68.58 0.181 34. CR ( 2)Br 4 / 85. RY*( 3)Al 1 1.34 68.55 0.272 34. CR ( 2)Br 4 / 93. RY*( 1)Al 2 0.59 68.58 0.181 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 1.34 68.55 0.272 48. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.63 10.60 0.074 48. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 1.71 10.60 0.121 48. CR ( 2)Cl 5 / 88. RY*( 6)Al 1 0.54 10.44 0.067 53. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.63 10.60 0.074 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 1.71 10.60 0.121 53. CR ( 2)Cl 6 / 88. RY*( 6)Al 1 0.55 10.44 0.068 58. CR ( 2)Cl 7 / 93. RY*( 1)Al 2 0.63 10.60 0.074 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 1.71 10.60 0.121 58. CR ( 2)Cl 7 / 98. RY*( 6)Al 2 0.54 10.44 0.067 63. CR ( 2)Cl 8 / 93. RY*( 1)Al 2 0.63 10.60 0.074 63. CR ( 2)Cl 8 / 94. RY*( 2)Al 2 1.71 10.60 0.121 63. CR ( 2)Cl 8 / 98. RY*( 6)Al 2 0.55 10.44 0.068 67. LP ( 1)Br 3 / 83. RY*( 1)Al 1 0.65 1.29 0.026 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 1.37 1.26 0.037 67. LP ( 1)Br 3 / 89. RY*( 7)Al 1 0.53 1.08 0.022 67. LP ( 1)Br 3 / 93. RY*( 1)Al 2 0.65 1.29 0.026 67. LP ( 1)Br 3 / 95. RY*( 3)Al 2 1.37 1.26 0.037 67. LP ( 1)Br 3 / 99. RY*( 7)Al 2 0.53 1.08 0.022 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 69. LP ( 1)Br 4 / 83. RY*( 1)Al 1 0.65 1.29 0.026 69. LP ( 1)Br 4 / 85. RY*( 3)Al 1 1.37 1.26 0.037 69. LP ( 1)Br 4 / 89. RY*( 7)Al 1 0.53 1.08 0.022 69. LP ( 1)Br 4 / 93. RY*( 1)Al 2 0.65 1.29 0.026 69. LP ( 1)Br 4 / 95. RY*( 3)Al 2 1.37 1.26 0.037 69. LP ( 1)Br 4 / 99. RY*( 7)Al 2 0.53 1.08 0.022 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.76 1.30 0.028 71. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 1.95 1.29 0.045 71. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.90 1.14 0.029 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.95 0.99 0.028 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.75 0.036 72. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 0.50 0.75 0.018 72. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.53 0.64 0.017 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.30 0.45 0.048 73. LP ( 3)Cl 5 / 85. RY*( 3)Al 1 1.23 0.72 0.027 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.75 1.30 0.028 74. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.95 1.29 0.045 74. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.91 1.14 0.029 74. LP ( 1)Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.95 0.99 0.028 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.14 0.75 0.036 75. LP ( 2)Cl 6 / 84. RY*( 2)Al 1 0.50 0.75 0.018 75. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.54 0.64 0.017 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 75. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.30 0.45 0.048 76. LP ( 3)Cl 6 / 85. RY*( 3)Al 1 1.23 0.72 0.027 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.74 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 77. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.76 1.30 0.028 77. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.95 1.29 0.045 77. LP ( 1)Cl 7 / 98. RY*( 6)Al 2 0.90 1.14 0.029 77. LP ( 1)Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.95 0.99 0.028 78. LP ( 2)Cl 7 / 93. RY*( 1)Al 2 2.14 0.75 0.036 78. LP ( 2)Cl 7 / 94. RY*( 2)Al 2 0.50 0.75 0.018 78. LP ( 2)Cl 7 / 97. RY*( 5)Al 2 0.53 0.64 0.017 78. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 78. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 78. LP ( 2)Cl 7 /174. BD*( 1)Al 2 -Cl 8 6.30 0.45 0.048 79. LP ( 3)Cl 7 / 95. RY*( 3)Al 2 1.23 0.72 0.027 79. LP ( 3)Cl 7 / 96. RY*( 4)Al 2 1.74 0.76 0.033 79. LP ( 3)Cl 7 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 79. LP ( 3)Cl 7 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 80. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 0.75 1.30 0.028 80. LP ( 1)Cl 8 / 94. RY*( 2)Al 2 1.95 1.29 0.045 80. LP ( 1)Cl 8 / 98. RY*( 6)Al 2 0.91 1.14 0.029 80. LP ( 1)Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.95 0.99 0.028 81. LP ( 2)Cl 8 / 93. RY*( 1)Al 2 2.14 0.75 0.036 81. LP ( 2)Cl 8 / 94. RY*( 2)Al 2 0.50 0.75 0.018 81. LP ( 2)Cl 8 / 97. RY*( 5)Al 2 0.54 0.64 0.017 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 81. LP ( 2)Cl 8 /173. BD*( 1)Al 2 -Cl 7 6.30 0.45 0.048 82. LP ( 3)Cl 8 / 95. RY*( 3)Al 2 1.23 0.72 0.027 82. LP ( 3)Cl 8 / 96. RY*( 4)Al 2 1.74 0.76 0.033 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 167. BD*( 1)Al 1 -Br 3 / 83. RY*( 1)Al 1 0.86 0.40 0.060 167. BD*( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 2.10 0.37 0.091 167. BD*( 1)Al 1 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 167. BD*( 1)Al 1 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 167. BD*( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 167. BD*( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 / 83. RY*( 1)Al 1 0.86 0.40 0.060 168. BD*( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 2.10 0.37 0.091 168. BD*( 1)Al 1 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 168. BD*( 1)Al 1 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.061 168. BD*( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 / 93. RY*( 1)Al 2 0.86 0.40 0.060 171. BD*( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 2.10 0.37 0.091 171. BD*( 1)Al 2 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 171. BD*( 1)Al 2 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 171. BD*( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 / 93. RY*( 1)Al 2 0.86 0.40 0.060 172. BD*( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 2.10 0.37 0.091 172. BD*( 1)Al 2 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 172. BD*( 1)Al 2 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.061 172. BD*( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96378 -0.63016 168(g),172(v),169(g),170(g) 171(g),174(v),173(v),85(g) 99(v) 2. BD ( 1)Al 1 -Br 4 1.96378 -0.63016 167(g),171(v),169(g),170(g) 172(g),174(v),173(v),85(g) 99(v) 3. BD ( 1)Al 1 -Cl 5 1.97666 -0.71867 167(g),168(g),170(g),84(g) 4. BD ( 1)Al 1 -Cl 6 1.97666 -0.71867 167(g),168(g),169(g),84(g) 5. BD ( 1)Al 2 -Br 3 1.96378 -0.63016 172(g),168(v),173(g),174(g) 167(g),170(v),169(v),95(g) 89(v) 6. BD ( 1)Al 2 -Br 4 1.96378 -0.63016 171(g),167(v),173(g),174(g) 168(g),170(v),169(v),95(g) 89(v) 7. BD ( 1)Al 2 -Cl 7 1.97666 -0.71867 171(g),172(g),174(g),94(g) 8. BD ( 1)Al 2 -Cl 8 1.97666 -0.71867 171(g),172(g),173(g),94(g) 9. CR ( 1)Al 1 2.00000 -55.47136 10. CR ( 2)Al 1 1.99959 -4.90835 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79631 12. CR ( 4)Al 1 1.99997 -2.79342 13. CR ( 5)Al 1 1.99992 -2.79829 14. CR ( 1)Al 2 2.00000 -55.47136 15. CR ( 2)Al 2 1.99959 -4.90835 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79631 17. CR ( 4)Al 2 1.99997 -2.79342 18. CR ( 5)Al 2 1.99992 -2.79829 19. CR ( 1)Br 3 2.00000 -476.58804 20. CR ( 2)Br 3 1.99992 -68.16330 85(v),95(v),83(v),93(v) 21. CR ( 3)Br 3 1.99979 -8.37871 22. CR ( 4)Br 3 1.99999 -54.68451 23. CR ( 5)Br 3 1.99990 -8.36620 24. CR ( 6)Br 3 2.00000 -54.68231 25. CR ( 7)Br 3 1.99998 -8.36159 26. CR ( 8)Br 3 1.99999 -54.68386 27. CR ( 9)Br 3 1.99995 -8.36575 28. CR ( 10)Br 3 1.99999 -2.71245 29. CR ( 11)Br 3 1.99993 -2.71652 30. CR ( 12)Br 3 1.99999 -2.71184 31. CR ( 13)Br 3 1.99998 -2.71250 32. CR ( 14)Br 3 1.99998 -2.71470 33. CR ( 1)Br 4 2.00000 -476.58804 34. CR ( 2)Br 4 1.99992 -68.16330 85(v),95(v),93(v),83(v) 35. CR ( 3)Br 4 1.99979 -8.37871 36. CR ( 4)Br 4 1.99999 -54.68452 37. CR ( 5)Br 4 1.99990 -8.36619 38. CR ( 6)Br 4 2.00000 -54.68232 39. CR ( 7)Br 4 1.99998 -8.36158 40. CR ( 8)Br 4 1.99999 -54.68387 41. CR ( 9)Br 4 1.99995 -8.36575 42. CR ( 10)Br 4 1.99999 -2.71245 43. CR ( 11)Br 4 1.99993 -2.71652 44. CR ( 12)Br 4 1.99999 -2.71184 45. CR ( 13)Br 4 1.99998 -2.71250 46. CR ( 14)Br 4 1.99998 -2.71470 47. CR ( 1)Cl 5 2.00000 -100.48612 48. CR ( 2)Cl 5 1.99978 -10.18561 84(v),83(v),88(v) 49. CR ( 3)Cl 5 1.99997 -7.22203 50. CR ( 4)Cl 5 1.99995 -7.22412 51. CR ( 5)Cl 5 1.99999 -7.22113 52. CR ( 1)Cl 6 2.00000 -100.48613 53. CR ( 2)Cl 6 1.99978 -10.18560 84(v),83(v),88(v) 54. CR ( 3)Cl 6 1.99997 -7.22203 55. CR ( 4)Cl 6 1.99995 -7.22412 56. CR ( 5)Cl 6 1.99999 -7.22113 57. CR ( 1)Cl 7 2.00000 -100.48612 58. CR ( 2)Cl 7 1.99978 -10.18561 94(v),93(v),98(v) 59. CR ( 3)Cl 7 1.99997 -7.22202 60. CR ( 4)Cl 7 1.99995 -7.22411 61. CR ( 5)Cl 7 1.99999 -7.22113 62. CR ( 1)Cl 8 2.00000 -100.48613 63. CR ( 2)Cl 8 1.99978 -10.18560 94(v),93(v),98(v) 64. CR ( 3)Cl 8 1.99997 -7.22203 65. CR ( 4)Cl 8 1.99995 -7.22412 66. CR ( 5)Cl 8 1.99999 -7.22113 67. LP ( 1)Br 3 1.98127 -0.87170 85(v),95(v),83(v),93(v) 89(v),99(v) 68. LP ( 2)Br 3 1.94460 -0.36154 169(v),173(v),170(v),174(v) 69. LP ( 1)Br 4 1.98127 -0.87170 85(v),95(v),93(v),83(v) 99(v),89(v) 70. LP ( 2)Br 4 1.94460 -0.36154 173(v),169(v),170(v),174(v) 71. LP ( 1)Cl 5 1.98376 -0.88364 84(v),170(v),88(v),83(v) 72. LP ( 2)Cl 5 1.93370 -0.33757 170(v),167(v),168(v),83(v) 87(v) 73. LP ( 3)Cl 5 1.92635 -0.33867 168(v),167(v),86(v),85(v) 74. LP ( 1)Cl 6 1.98376 -0.88364 84(v),169(v),88(v),83(v) 75. LP ( 2)Cl 6 1.93370 -0.33757 169(v),167(v),168(v),83(v) 87(v) 76. LP ( 3)Cl 6 1.92635 -0.33867 168(v),167(v),86(v),85(v) 77. LP ( 1)Cl 7 1.98376 -0.88364 94(v),174(v),98(v),93(v) 78. LP ( 2)Cl 7 1.93370 -0.33757 174(v),171(v),172(v),93(v) 97(v) 79. LP ( 3)Cl 7 1.92636 -0.33867 172(v),171(v),96(v),95(v) 80. LP ( 1)Cl 8 1.98376 -0.88364 94(v),173(v),98(v),93(v) 81. LP ( 2)Cl 8 1.93370 -0.33757 173(v),172(v),171(v),93(v) 97(v) 82. LP ( 3)Cl 8 1.92635 -0.33867 171(v),172(v),96(v),95(v) 83. RY*( 1)Al 1 0.02418 0.41641 84. RY*( 2)Al 1 0.02086 0.41032 85. RY*( 3)Al 1 0.02019 0.38494 86. RY*( 4)Al 1 0.00899 0.41864 87. RY*( 5)Al 1 0.00373 0.29871 88. RY*( 6)Al 1 0.00371 0.25633 89. RY*( 7)Al 1 0.00216 0.21170 90. RY*( 8)Al 1 0.00197 0.31984 91. RY*( 9)Al 1 0.00067 0.21285 92. RY*( 10)Al 1 0.00001 1.98539 93. RY*( 1)Al 2 0.02418 0.41641 94. RY*( 2)Al 2 0.02086 0.41032 95. RY*( 3)Al 2 0.02019 0.38494 96. RY*( 4)Al 2 0.00899 0.41864 97. RY*( 5)Al 2 0.00373 0.29871 98. RY*( 6)Al 2 0.00371 0.25633 99. RY*( 7)Al 2 0.00216 0.21170 100. RY*( 8)Al 2 0.00197 0.31984 101. RY*( 9)Al 2 0.00067 0.21285 102. RY*( 10)Al 2 0.00001 1.98539 103. RY*( 1)Br 3 0.00050 0.58423 104. RY*( 2)Br 3 0.00043 0.86647 105. RY*( 3)Br 3 0.00042 0.47024 106. RY*( 4)Br 3 0.00034 0.85335 107. RY*( 5)Br 3 0.00022 0.45524 108. RY*( 6)Br 3 0.00018 1.58894 109. RY*( 7)Br 3 0.00006 0.57516 110. RY*( 8)Br 3 0.00002 1.50432 111. RY*( 9)Br 3 0.00003 0.56610 112. RY*( 10)Br 3 0.00001 10.11833 113. RY*( 11)Br 3 0.00000 52.50349 114. RY*( 12)Br 3 0.00000 21.96879 115. RY*( 1)Br 4 0.00050 0.58423 116. RY*( 2)Br 4 0.00043 0.86647 117. RY*( 3)Br 4 0.00042 0.47024 118. RY*( 4)Br 4 0.00034 0.85335 119. RY*( 5)Br 4 0.00022 0.45524 120. RY*( 6)Br 4 0.00018 1.58893 121. RY*( 7)Br 4 0.00006 0.57516 122. RY*( 8)Br 4 0.00002 1.50432 123. RY*( 9)Br 4 0.00003 0.56610 124. RY*( 10)Br 4 0.00001 10.11829 125. RY*( 11)Br 4 0.00000 52.50354 126. RY*( 12)Br 4 0.00000 21.96880 127. RY*( 1)Cl 5 0.00022 0.84469 128. RY*( 2)Cl 5 0.00015 0.85825 129. RY*( 3)Cl 5 0.00011 0.87156 130. RY*( 4)Cl 5 0.00011 0.65494 131. RY*( 5)Cl 5 0.00006 0.56163 132. RY*( 6)Cl 5 0.00003 0.79171 133. RY*( 7)Cl 5 0.00001 0.84273 134. RY*( 8)Cl 5 0.00001 0.73741 135. RY*( 9)Cl 5 0.00000 4.17278 136. RY*( 10)Cl 5 0.00000 0.82258 137. RY*( 1)Cl 6 0.00022 0.84470 138. RY*( 2)Cl 6 0.00015 0.85822 139. RY*( 3)Cl 6 0.00011 0.87156 140. RY*( 4)Cl 6 0.00011 0.65492 141. RY*( 5)Cl 6 0.00006 0.56164 142. RY*( 6)Cl 6 0.00003 0.79179 143. RY*( 7)Cl 6 0.00001 0.84272 144. RY*( 8)Cl 6 0.00001 0.73738 145. RY*( 9)Cl 6 0.00000 4.17278 146. RY*( 10)Cl 6 0.00000 0.82257 147. RY*( 1)Cl 7 0.00022 0.84470 148. RY*( 2)Cl 7 0.00015 0.85825 149. RY*( 3)Cl 7 0.00011 0.87156 150. RY*( 4)Cl 7 0.00011 0.65493 151. RY*( 5)Cl 7 0.00006 0.56164 152. RY*( 6)Cl 7 0.00003 0.79171 153. RY*( 7)Cl 7 0.00001 0.84273 154. RY*( 8)Cl 7 0.00001 0.73742 155. RY*( 9)Cl 7 0.00000 4.17278 156. RY*( 10)Cl 7 0.00000 0.82258 157. RY*( 1)Cl 8 0.00022 0.84469 158. RY*( 2)Cl 8 0.00015 0.85822 159. RY*( 3)Cl 8 0.00011 0.87157 160. RY*( 4)Cl 8 0.00011 0.65493 161. RY*( 5)Cl 8 0.00006 0.56163 162. RY*( 6)Cl 8 0.00003 0.79179 163. RY*( 7)Cl 8 0.00001 0.84272 164. RY*( 8)Cl 8 0.00001 0.73738 165. RY*( 9)Cl 8 0.00000 4.17278 166. RY*( 10)Cl 8 0.00000 0.82257 167. BD*( 1)Al 1 -Br 3 0.12806 0.01755 172(v),168(g),171(g),85(g) 169(g),170(g),83(g),104(g) 109(g) 168. BD*( 1)Al 1 -Br 4 0.12806 0.01755 171(v),167(g),172(g),85(g) 169(g),170(g),83(g),116(g) 121(g) 169. BD*( 1)Al 1 -Cl 5 0.08063 0.11135 170. BD*( 1)Al 1 -Cl 6 0.08063 0.11135 171. BD*( 1)Al 2 -Br 3 0.12806 0.01755 168(v),172(g),167(g),95(g) 173(g),174(g),93(g),104(g) 109(g) 172. BD*( 1)Al 2 -Br 4 0.12806 0.01755 167(v),171(g),168(g),95(g) 173(g),174(g),93(g),116(g) 121(g) 173. BD*( 1)Al 2 -Cl 7 0.08063 0.11135 174. BD*( 1)Al 2 -Cl 8 0.08063 0.11135 ------------------------------- Total Lewis 162.98511 ( 99.3812%) Valence non-Lewis 0.83475 ( 0.5090%) Rydberg non-Lewis 0.18014 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MT 217|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||Title Card Required||0,1|Al,8.8748219386,5.6945144328,-4.06 02905703|Al,6.479534274,3.2988742937,-4.060031151|Br,8.9177073508,3.25 63594235,-4.060120902|Br,6.4366497536,5.7370259249,-4.0604535236|Cl,9. 6143532705,6.434420035,-2.2405488494|Cl,9.6145736333,6.4341420739,-5.8 800573649|Cl,5.7399921216,2.559423666,-2.2401068629|Cl,5.7397911176,2. 5587902602,-5.8796141857||Version=EM64W-G09RevD.01|State=1-A|HF=-7469. 5426495|RMSD=4.877e-009|RMSF=3.947e-005|Dipole=0.0000015,0.0000062,-0. 0001241|Quadrupole=1.5067287,1.5044642,-3.0111929,-7.0385915,0.0009703 ,-0.0005288|PG=C01 [X(Al2Br2Cl4)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 5 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:59:00 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,8.8748219386,5.6945144328,-4.0602905703 Al,0,6.479534274,3.2988742937,-4.060031151 Br,0,8.9177073508,3.2563594235,-4.060120902 Br,0,6.4366497536,5.7370259249,-4.0604535236 Cl,0,9.6143532705,6.434420035,-2.2405488494 Cl,0,9.6145736333,6.4341420739,-5.8800573649 Cl,0,5.7399921216,2.559423666,-2.2401068629 Cl,0,5.7397911176,2.5587902602,-5.8796141857 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4385 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4385 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.099 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4385 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.4385 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.099 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.099 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 92.0066 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 110.2546 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.2537 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2541 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2535 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 120.2145 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 92.0066 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 110.253 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.2546 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 110.2542 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 110.2542 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 120.2144 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 87.9933 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 87.9934 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -0.0059 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 112.4614 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) -112.4725 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 0.0059 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -112.4618 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) 112.4727 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 0.0059 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) -112.4612 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) 112.4734 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) -0.0059 calculate D2E/DX2 analytically ! ! D11 D(7,2,4,1) 112.4601 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) -112.4738 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 8.874822 5.694514 -4.060291 2 13 0 6.479534 3.298874 -4.060031 3 35 0 8.917707 3.256359 -4.060121 4 35 0 6.436650 5.737026 -4.060454 5 17 0 9.614353 6.434420 -2.240549 6 17 0 9.614574 6.434142 -5.880057 7 17 0 5.739992 2.559424 -2.240107 8 17 0 5.739791 2.558790 -5.879614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387698 0.000000 3 Br 2.438532 2.438544 0.000000 4 Br 2.438543 2.438529 3.508469 0.000000 5 Cl 2.099006 4.792625 3.727764 3.727762 0.000000 6 Cl 2.099008 4.792794 3.727746 3.727751 3.639509 7 Cl 4.792601 2.099008 3.727740 3.727754 5.479623 8 Cl 4.792820 2.099006 3.727775 3.727753 6.578414 6 7 8 6 Cl 0.000000 7 Cl 6.578379 0.000000 8 Cl 5.480173 3.639507 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 -1.693849 0.000021 -0.000004 2 13 0 1.693848 0.000022 0.000005 3 35 0 -0.000004 0.000073 -1.754235 4 35 0 0.000005 -0.000283 1.754233 5 17 0 -2.739831 1.819842 0.000193 6 17 0 -2.740067 -1.819667 -0.000183 7 17 0 2.739793 1.819866 0.000162 8 17 0 2.740105 -1.819641 -0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325862 0.3029642 0.2989288 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6450092097 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.54264951 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14227744D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118590659. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D+02 3.60D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.12D+01 9.12D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.51D-01 9.78D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.30D-03 1.03D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.56D-06 5.88D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D-08 3.19D-05. 12 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.29D-11 1.37D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.80D-14 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 111.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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-0.00458 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00370 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 1.20476 162 3PX 0.00000 0.97421 163 3PY 0.00000 0.00000 0.88999 164 3PZ 0.00000 0.00000 0.00000 1.00396 165 4S 0.42013 0.00000 0.00000 0.00000 0.24311 166 4PX 0.00000 0.29188 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.22704 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.33346 0.00000 169 5XX -0.01133 0.00000 0.00000 0.00000 -0.00333 170 5YY -0.00552 0.00000 0.00000 0.00000 -0.00373 171 5ZZ -0.01366 0.00000 0.00000 0.00000 -0.00256 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PX 0.23005 167 4PY 0.00000 0.15613 168 4PZ 0.00000 0.00000 0.28644 169 5XX 0.00000 0.00000 0.00000 0.00144 170 5YY 0.00000 0.00000 0.00000 0.00003 0.00264 171 5ZZ 0.00000 0.00000 0.00000 0.00026 0.00002 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00114 172 5XY 0.00000 0.00169 173 5XZ 0.00000 0.00000 0.00032 174 5YZ 0.00000 0.00000 0.00000 0.00084 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88657 7 3PX 0.41080 8 3PY 0.49708 9 3PZ 0.33456 10 4S -0.05436 11 4PX 0.08682 12 4PY 0.03225 13 4PZ 0.07517 14 5XX 0.00702 15 5YY 0.06407 16 5ZZ -0.02265 17 5XY 0.08706 18 5XZ 0.06854 19 5YZ 0.04748 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88657 26 3PX 0.41080 27 3PY 0.49708 28 3PZ 0.33456 29 4S -0.05436 30 4PX 0.08682 31 4PY 0.03225 32 4PZ 0.07517 33 5XX 0.00702 34 5YY 0.06407 35 5ZZ -0.02265 36 5XY 0.08706 37 5XZ 0.06854 38 5YZ 0.04748 39 3 Br 1S 2.00288 40 2S 2.19171 41 3S 0.73200 42 4S 1.66191 43 5S 1.21458 44 6S 0.65515 45 7PX 1.99681 46 7PY 1.99732 47 7PZ 1.99698 48 8PX 1.99262 49 8PY 1.99398 50 8PZ 1.99296 51 9PX 0.91754 52 9PY 1.04002 53 9PZ 0.94852 54 10PX 0.70844 55 10PY 0.88489 56 10PZ 0.71864 57 11XX 1.05618 58 11YY 1.05737 59 11ZZ 1.05650 60 11XY 1.99066 61 11XZ 1.99006 62 11YZ 1.99069 63 12XX 0.10658 64 12YY 0.07671 65 12ZZ 0.10743 66 12XY 0.01138 67 12XZ 0.02562 68 12YZ 0.01363 69 4 Br 1S 2.00288 70 2S 2.19171 71 3S 0.73200 72 4S 1.66191 73 5S 1.21458 74 6S 0.65515 75 7PX 1.99681 76 7PY 1.99732 77 7PZ 1.99698 78 8PX 1.99262 79 8PY 1.99398 80 8PZ 1.99296 81 9PX 0.91754 82 9PY 1.04002 83 9PZ 0.94852 84 10PX 0.70844 85 10PY 0.88489 86 10PZ 0.71864 87 11XX 1.05618 88 11YY 1.05737 89 11ZZ 1.05650 90 11XY 1.99066 91 11XZ 1.99006 92 11YZ 1.99069 93 12XX 0.10658 94 12YY 0.07671 95 12ZZ 0.10743 96 12XY 0.01138 97 12XZ 0.02562 98 12YZ 0.01363 99 5 Cl 1S 1.99865 100 2S 1.98843 101 2PX 1.99121 102 2PY 1.99045 103 2PZ 1.99171 104 3S 1.45758 105 3PX 1.22990 106 3PY 1.15605 107 3PZ 1.25802 108 4S 0.53695 109 4PX 0.55527 110 4PY 0.44141 111 4PZ 0.63749 112 5XX -0.01616 113 5YY -0.00445 114 5ZZ -0.02028 115 5XY 0.00450 116 5XZ 0.00061 117 5YZ 0.00150 118 6 Cl 1S 1.99865 119 2S 1.98843 120 2PX 1.99121 121 2PY 1.99045 122 2PZ 1.99171 123 3S 1.45758 124 3PX 1.22988 125 3PY 1.15607 126 3PZ 1.25802 127 4S 0.53695 128 4PX 0.55524 129 4PY 0.44144 130 4PZ 0.63749 131 5XX -0.01616 132 5YY -0.00445 133 5ZZ -0.02028 134 5XY 0.00450 135 5XZ 0.00061 136 5YZ 0.00150 137 7 Cl 1S 1.99865 138 2S 1.98843 139 2PX 1.99121 140 2PY 1.99045 141 2PZ 1.99171 142 3S 1.45758 143 3PX 1.22990 144 3PY 1.15605 145 3PZ 1.25802 146 4S 0.53695 147 4PX 0.55528 148 4PY 0.44140 149 4PZ 0.63749 150 5XX -0.01616 151 5YY -0.00445 152 5ZZ -0.02028 153 5XY 0.00450 154 5XZ 0.00061 155 5YZ 0.00150 156 8 Cl 1S 1.99865 157 2S 1.98843 158 2PX 1.99121 159 2PY 1.99045 160 2PZ 1.99171 161 3S 1.45758 162 3PX 1.22988 163 3PY 1.15607 164 3PZ 1.25802 165 4S 0.53695 166 4PX 0.55524 167 4PY 0.44144 168 4PZ 0.63749 169 5XX -0.01616 170 5YY -0.00445 171 5ZZ -0.02028 172 5XY 0.00450 173 5XZ 0.00061 174 5YZ 0.00150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213692 -0.004527 0.223119 0.223114 0.411558 0.411558 2 Al -0.004527 11.213693 0.223114 0.223119 -0.002969 -0.002969 3 Br 0.223119 0.223114 34.800277 -0.043943 -0.018197 -0.018198 4 Br 0.223114 0.223119 -0.043943 34.800275 -0.018197 -0.018198 5 Cl 0.411558 -0.002969 -0.018197 -0.018197 16.844791 -0.018172 6 Cl 0.411558 -0.002969 -0.018198 -0.018198 -0.018172 16.844794 7 Cl -0.002969 0.411558 -0.018198 -0.018198 0.000011 -0.000002 8 Cl -0.002969 0.411559 -0.018197 -0.018198 -0.000002 0.000011 7 8 1 Al -0.002969 -0.002969 2 Al 0.411558 0.411559 3 Br -0.018198 -0.018197 4 Br -0.018198 -0.018198 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844796 -0.018172 8 Cl -0.018172 16.844790 Mulliken charges: 1 1 Al 0.527424 2 Al 0.527424 3 Br -0.129777 4 Br -0.129775 5 Cl -0.198823 6 Cl -0.198825 7 Cl -0.198826 8 Cl -0.198823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527424 2 Al 0.527424 3 Br -0.129777 4 Br -0.129775 5 Cl -0.198823 6 Cl -0.198825 7 Cl -0.198826 8 Cl -0.198823 APT charges: 1 1 Al 1.763416 2 Al 1.763416 3 Br -0.585375 4 Br -0.585375 5 Cl -0.589018 6 Cl -0.589023 7 Cl -0.589019 8 Cl -0.589023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763416 2 Al 1.763416 3 Br -0.585375 4 Br -0.585375 5 Cl -0.589018 6 Cl -0.589023 7 Cl -0.589019 8 Cl -0.589023 Electronic spatial extent (au): = 3922.7955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0056 YY= -120.6137 ZZ= -105.0713 XY= -0.0002 XZ= 0.0001 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4421 YY= -4.0502 ZZ= 11.4922 XY= -0.0002 XZ= 0.0001 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0072 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0026 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.7842 YYYY= -1150.4648 ZZZZ= -754.0211 XXXY= -0.0009 XXXZ= 0.0009 YYYX= -0.0011 YYYZ= -0.0147 ZZZX= 0.0004 ZZZY= -0.0211 XXYY= -708.6581 XXZZ= -590.2469 YYZZ= -328.1300 XXYZ= -0.0111 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.788645009210D+03 E-N=-2.137154126626D+04 KE= 7.430055091132D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.981268 583.761403 2 O -482.981052 583.702941 3 O -101.550706 136.906801 4 O -101.550706 136.906760 5 O -101.550706 136.906859 6 O -101.550705 136.906818 7 O -61.944219 119.363560 8 O -61.942183 119.471346 9 O -56.459634 117.116187 10 O -56.459391 117.125949 11 O -56.459112 117.126784 12 O -56.458974 117.132356 13 O -56.457839 117.134112 14 O -56.457529 117.146501 15 O -56.168231 79.150139 16 O -56.168229 79.150364 17 O -9.469270 21.543512 18 O -9.469255 21.544331 19 O -9.469252 21.544263 20 O -9.469249 21.544137 21 O -8.652346 27.582816 22 O -8.651727 27.599643 23 O -7.229644 20.536714 24 O -7.229643 20.536960 25 O -7.229630 20.538728 26 O -7.229629 20.538923 27 O -7.225048 20.547143 28 O -7.225048 20.547204 29 O -7.225024 20.551445 30 O -7.225020 20.551978 31 O -7.224810 20.544822 32 O -7.224798 20.547061 33 O -7.224789 20.548636 34 O -7.224782 20.549763 35 O -6.598670 26.127512 36 O -6.598657 26.131519 37 O -6.597853 26.132592 38 O -6.597845 26.135231 39 O -6.592898 26.141983 40 O -6.592878 26.147530 41 O -4.245509 10.772901 42 O -4.245507 10.772654 43 O -2.800185 9.816070 44 O -2.800184 9.815368 45 O -2.799134 9.806545 46 O -2.799119 9.809356 47 O -2.797436 9.806319 48 O -2.797431 9.806903 49 O -2.716631 21.383543 50 O -2.716631 21.383691 51 O -2.716502 21.392778 52 O -2.716499 21.392183 53 O -2.712478 21.397182 54 O -2.712473 21.399162 55 O -2.711855 21.398001 56 O -2.711855 21.398494 57 O -2.710766 21.395930 58 O -2.710761 21.397025 59 O -0.854029 3.260447 60 O -0.836293 3.007006 61 O -0.827715 3.344600 62 O -0.827094 3.866346 63 O -0.825584 3.138186 64 O -0.825450 3.141430 65 O -0.491262 2.039543 66 O -0.486288 2.246643 67 O -0.430814 2.124123 68 O -0.424063 2.217452 69 O -0.414790 2.143652 70 O -0.399598 2.320471 71 O -0.399486 2.326238 72 O -0.383245 2.517561 73 O -0.369869 2.287692 74 O -0.366930 2.395863 75 O -0.353709 2.185184 76 O -0.353221 2.234948 77 O -0.349923 2.276941 78 O -0.344366 2.251512 79 O -0.342587 2.370251 80 O -0.336459 2.335580 81 O -0.334117 2.471218 82 O -0.330271 2.457228 83 V -0.055507 2.391923 84 V -0.053979 2.534883 85 V -0.028515 1.579020 86 V 0.017732 1.748298 87 V 0.019777 1.240069 88 V 0.027455 1.475256 89 V 0.037475 1.867775 90 V 0.040210 1.234145 91 V 0.078208 1.122571 92 V 0.097495 0.944448 93 V 0.140298 1.464690 94 V 0.142193 1.225070 95 V 0.152051 1.363668 96 V 0.152729 1.365958 97 V 0.186107 1.535767 98 V 0.205765 1.278491 99 V 0.219803 1.682054 100 V 0.255795 1.717895 101 V 0.307276 1.884409 102 V 0.311050 1.749043 103 V 0.314315 1.708772 104 V 0.322166 1.847362 105 V 0.327604 2.007667 106 V 0.341033 1.653490 107 V 0.346359 1.484784 108 V 0.351312 1.744886 109 V 0.394093 2.626636 110 V 0.395016 2.816093 111 V 0.413170 2.057377 112 V 0.416593 2.094157 113 V 0.429968 2.184116 114 V 0.435254 2.846155 115 V 0.459458 2.280215 116 V 0.475858 2.294661 117 V 0.479034 2.091493 118 V 0.480496 2.096820 119 V 0.490355 1.943768 120 V 0.501000 2.718346 121 V 0.517175 2.879024 122 V 0.531275 2.310370 123 V 0.555219 2.912170 124 V 0.555748 2.740680 125 V 0.585506 3.027582 126 V 0.589321 3.393289 127 V 0.591557 2.775190 128 V 0.595675 2.762728 129 V 0.599380 2.120806 130 V 0.619501 2.871320 131 V 0.628301 3.108058 132 V 0.643041 3.197671 133 V 0.647632 3.151748 134 V 0.651432 3.202489 135 V 0.666925 2.560310 136 V 0.703063 2.963855 137 V 0.721209 2.558311 138 V 0.728395 2.711602 139 V 0.850782 2.786631 140 V 0.854368 2.694840 141 V 0.855205 2.625216 142 V 0.855764 2.645672 143 V 0.855915 2.629040 144 V 0.856458 2.629337 145 V 0.858115 2.692781 146 V 0.858750 2.627817 147 V 0.892783 2.920317 148 V 0.893059 2.719510 149 V 0.932998 2.793020 150 V 0.933601 2.730134 151 V 0.938022 3.100328 152 V 0.939559 2.619575 153 V 0.939838 2.799565 154 V 0.972478 2.637418 155 V 0.973337 2.647576 156 V 0.985120 2.987406 157 V 1.008382 2.778267 158 V 1.057009 3.042441 159 V 1.217346 3.173764 160 V 1.225936 3.155366 161 V 1.280884 3.216232 162 V 1.281886 3.191762 163 V 1.602263 6.561651 164 V 1.708762 6.627006 165 V 2.033556 6.188532 166 V 2.064851 6.153103 167 V 4.246403 14.866451 168 V 4.264677 14.859034 169 V 4.278894 14.847915 170 V 4.283938 14.776332 171 V 8.670553 33.716209 172 V 8.791803 34.066147 173 V 75.546523 346.969741 174 V 77.790628 355.690469 Total kinetic energy from orbitals= 7.430055091132D+03 Exact polarizability: 128.057 0.000 113.138 0.000 0.002 93.877 Approx polarizability: 171.857 -0.001 172.954 0.000 0.002 145.868 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47136 2 Al 1 S Cor( 2S) 1.99959 -4.90806 3 Al 1 S Val( 3S) 0.62439 -0.22492 4 Al 1 S Ryd( 4S) 0.00130 0.15838 5 Al 1 S Ryd( 5S) 0.00001 1.99625 6 Al 1 px Cor( 2p) 1.99993 -2.79630 7 Al 1 px Val( 3p) 0.32333 -0.05373 8 Al 1 px Ryd( 4p) 0.00476 0.17355 9 Al 1 py Cor( 2p) 1.99997 -2.79342 10 Al 1 py Val( 3p) 0.33281 -0.02442 11 Al 1 py Ryd( 4p) 0.00768 0.18026 12 Al 1 pz Cor( 2p) 1.99993 -2.79831 13 Al 1 pz Val( 3p) 0.31962 -0.06963 14 Al 1 pz Ryd( 4p) 0.00418 0.14020 15 Al 1 dxy Ryd( 3d) 0.01412 0.54194 16 Al 1 dxz Ryd( 3d) 0.01117 0.49049 17 Al 1 dyz Ryd( 3d) 0.00899 0.41864 18 Al 1 dx2y2 Ryd( 3d) 0.01506 0.47744 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47655 20 Al 2 S Cor( 1S) 2.00000 -55.47136 21 Al 2 S Cor( 2S) 1.99959 -4.90806 22 Al 2 S Val( 3S) 0.62439 -0.22492 23 Al 2 S Ryd( 4S) 0.00130 0.15838 24 Al 2 S Ryd( 5S) 0.00001 1.99625 25 Al 2 px Cor( 2p) 1.99993 -2.79629 26 Al 2 px Val( 3p) 0.32333 -0.05373 27 Al 2 px Ryd( 4p) 0.00476 0.17355 28 Al 2 py Cor( 2p) 1.99997 -2.79342 29 Al 2 py Val( 3p) 0.33281 -0.02442 30 Al 2 py Ryd( 4p) 0.00768 0.18026 31 Al 2 pz Cor( 2p) 1.99993 -2.79831 32 Al 2 pz Val( 3p) 0.31962 -0.06963 33 Al 2 pz Ryd( 4p) 0.00418 0.14020 34 Al 2 dxy Ryd( 3d) 0.01412 0.54194 35 Al 2 dxz Ryd( 3d) 0.01117 0.49049 36 Al 2 dyz Ryd( 3d) 0.00899 0.41864 37 Al 2 dx2y2 Ryd( 3d) 0.01506 0.47744 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47656 39 Br 3 S Cor( 1S) 2.00000 -476.58804 40 Br 3 S Cor( 2S) 1.99992 -68.16234 41 Br 3 S Cor( 3S) 1.99979 -8.37793 42 Br 3 S Val( 4S) 1.86521 -1.17399 43 Br 3 S Ryd( 5S) 0.00062 2.50826 44 Br 3 S Ryd( 6S) 0.00009 18.74713 45 Br 3 S Ryd( 8S) 0.00000 44.01757 46 Br 3 S Ryd( 7S) 0.00000 21.89588 47 Br 3 px Cor( 2p) 1.99999 -54.68451 48 Br 3 px Cor( 3p) 1.99990 -8.36622 49 Br 3 px Val( 4p) 1.71615 -0.37503 50 Br 3 px Ryd( 5p) 0.00013 0.70244 51 Br 3 py Cor( 2p) 2.00000 -54.68231 52 Br 3 py Cor( 3p) 1.99998 -8.36155 53 Br 3 py Val( 4p) 1.94208 -0.36137 54 Br 3 py Ryd( 5p) 0.00006 0.55920 55 Br 3 pz Cor( 2p) 1.99999 -54.68386 56 Br 3 pz Cor( 3p) 1.99995 -8.36575 57 Br 3 pz Val( 4p) 1.80073 -0.38510 58 Br 3 pz Ryd( 5p) 0.00016 0.87434 59 Br 3 dxy Cor( 3d) 1.99999 -2.71245 60 Br 3 dxy Ryd( 4d) 0.00042 0.47024 61 Br 3 dxz Cor( 3d) 1.99993 -2.71652 62 Br 3 dxz Ryd( 4d) 0.00439 0.74127 63 Br 3 dyz Cor( 3d) 1.99999 -2.71184 64 Br 3 dyz Ryd( 4d) 0.00271 0.46193 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.71250 66 Br 3 dx2y2 Ryd( 4d) 0.00065 0.53680 67 Br 3 dz2 Cor( 3d) 1.99998 -2.71470 68 Br 3 dz2 Ryd( 4d) 0.00349 0.54080 69 Br 4 S Cor( 1S) 2.00000 -476.58804 70 Br 4 S Cor( 2S) 1.99992 -68.16234 71 Br 4 S Cor( 3S) 1.99979 -8.37793 72 Br 4 S Val( 4S) 1.86521 -1.17399 73 Br 4 S Ryd( 5S) 0.00062 2.50826 74 Br 4 S Ryd( 6S) 0.00009 18.74708 75 Br 4 S Ryd( 8S) 0.00000 44.01762 76 Br 4 S Ryd( 7S) 0.00000 21.89588 77 Br 4 px Cor( 2p) 1.99999 -54.68452 78 Br 4 px Cor( 3p) 1.99990 -8.36621 79 Br 4 px Val( 4p) 1.71615 -0.37503 80 Br 4 px Ryd( 5p) 0.00013 0.70244 81 Br 4 py Cor( 2p) 2.00000 -54.68232 82 Br 4 py Cor( 3p) 1.99998 -8.36155 83 Br 4 py Val( 4p) 1.94208 -0.36137 84 Br 4 py Ryd( 5p) 0.00006 0.55920 85 Br 4 pz Cor( 2p) 1.99999 -54.68387 86 Br 4 pz Cor( 3p) 1.99995 -8.36574 87 Br 4 pz Val( 4p) 1.80073 -0.38510 88 Br 4 pz Ryd( 5p) 0.00016 0.87434 89 Br 4 dxy Cor( 3d) 1.99999 -2.71245 90 Br 4 dxy Ryd( 4d) 0.00042 0.47024 91 Br 4 dxz Cor( 3d) 1.99993 -2.71652 92 Br 4 dxz Ryd( 4d) 0.00439 0.74127 93 Br 4 dyz Cor( 3d) 1.99999 -2.71184 94 Br 4 dyz Ryd( 4d) 0.00271 0.46193 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.71250 96 Br 4 dx2y2 Ryd( 4d) 0.00065 0.53680 97 Br 4 dz2 Cor( 3d) 1.99998 -2.71470 98 Br 4 dz2 Ryd( 4d) 0.00349 0.54080 99 Cl 5 S Cor( 1S) 2.00000 -100.48611 100 Cl 5 S Cor( 2S) 1.99978 -10.18452 101 Cl 5 S Val( 3S) 1.88726 -1.09000 102 Cl 5 S Ryd( 4S) 0.00015 0.71728 103 Cl 5 S Ryd( 5S) 0.00001 4.24992 104 Cl 5 px Cor( 2p) 1.99997 -7.22203 105 Cl 5 px Val( 3p) 1.88238 -0.34542 106 Cl 5 px Ryd( 4p) 0.00044 0.57002 107 Cl 5 py Cor( 2p) 1.99995 -7.22414 108 Cl 5 py Val( 3p) 1.79387 -0.36288 109 Cl 5 py Ryd( 4p) 0.00105 0.50334 110 Cl 5 pz Cor( 2p) 1.99999 -7.22114 111 Cl 5 pz Val( 3p) 1.92495 -0.33847 112 Cl 5 pz Ryd( 4p) 0.00031 0.52538 113 Cl 5 dxy Ryd( 3d) 0.00216 0.99698 114 Cl 5 dxz Ryd( 3d) 0.00034 0.86619 115 Cl 5 dyz Ryd( 3d) 0.00092 0.88415 116 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93199 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91547 118 Cl 6 S Cor( 1S) 2.00000 -100.48611 119 Cl 6 S Cor( 2S) 1.99978 -10.18451 120 Cl 6 S Val( 3S) 1.88726 -1.09000 121 Cl 6 S Ryd( 4S) 0.00015 0.71729 122 Cl 6 S Ryd( 5S) 0.00001 4.24991 123 Cl 6 px Cor( 2p) 1.99997 -7.22203 124 Cl 6 px Val( 3p) 1.88236 -0.34542 125 Cl 6 px Ryd( 4p) 0.00044 0.57001 126 Cl 6 py Cor( 2p) 1.99995 -7.22414 127 Cl 6 py Val( 3p) 1.79389 -0.36288 128 Cl 6 py Ryd( 4p) 0.00105 0.50335 129 Cl 6 pz Cor( 2p) 1.99999 -7.22114 130 Cl 6 pz Val( 3p) 1.92495 -0.33847 131 Cl 6 pz Ryd( 4p) 0.00031 0.52537 132 Cl 6 dxy Ryd( 3d) 0.00216 0.99701 133 Cl 6 dxz Ryd( 3d) 0.00034 0.86619 134 Cl 6 dyz Ryd( 3d) 0.00092 0.88415 135 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93196 136 Cl 6 dz2 Ryd( 3d) 0.00080 0.91547 137 Cl 7 S Cor( 1S) 2.00000 -100.48611 138 Cl 7 S Cor( 2S) 1.99978 -10.18451 139 Cl 7 S Val( 3S) 1.88726 -1.09000 140 Cl 7 S Ryd( 4S) 0.00015 0.71728 141 Cl 7 S Ryd( 5S) 0.00001 4.24992 142 Cl 7 px Cor( 2p) 1.99997 -7.22203 143 Cl 7 px Val( 3p) 1.88238 -0.34542 144 Cl 7 px Ryd( 4p) 0.00044 0.57002 145 Cl 7 py Cor( 2p) 1.99995 -7.22414 146 Cl 7 py Val( 3p) 1.79387 -0.36288 147 Cl 7 py Ryd( 4p) 0.00105 0.50334 148 Cl 7 pz Cor( 2p) 1.99999 -7.22113 149 Cl 7 pz Val( 3p) 1.92495 -0.33847 150 Cl 7 pz Ryd( 4p) 0.00031 0.52538 151 Cl 7 dxy Ryd( 3d) 0.00216 0.99698 152 Cl 7 dxz Ryd( 3d) 0.00034 0.86619 153 Cl 7 dyz Ryd( 3d) 0.00092 0.88416 154 Cl 7 dx2y2 Ryd( 3d) 0.00159 0.93200 155 Cl 7 dz2 Ryd( 3d) 0.00080 0.91547 156 Cl 8 S Cor( 1S) 2.00000 -100.48611 157 Cl 8 S Cor( 2S) 1.99978 -10.18451 158 Cl 8 S Val( 3S) 1.88726 -1.09000 159 Cl 8 S Ryd( 4S) 0.00015 0.71729 160 Cl 8 S Ryd( 5S) 0.00001 4.24991 161 Cl 8 px Cor( 2p) 1.99997 -7.22203 162 Cl 8 px Val( 3p) 1.88235 -0.34543 163 Cl 8 px Ryd( 4p) 0.00044 0.57001 164 Cl 8 py Cor( 2p) 1.99995 -7.22414 165 Cl 8 py Val( 3p) 1.79390 -0.36288 166 Cl 8 py Ryd( 4p) 0.00105 0.50335 167 Cl 8 pz Cor( 2p) 1.99999 -7.22114 168 Cl 8 pz Val( 3p) 1.92495 -0.33847 169 Cl 8 pz Ryd( 4p) 0.00031 0.52538 170 Cl 8 dxy Ryd( 3d) 0.00216 0.99702 171 Cl 8 dxz Ryd( 3d) 0.00034 0.86619 172 Cl 8 dyz Ryd( 3d) 0.00092 0.88415 173 Cl 8 dx2y2 Ryd( 3d) 0.00159 0.93196 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91546 WARNING: Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.32814 9.99942 1.60016 0.07228 11.67186 Al 2 1.32814 9.99942 1.60016 0.07228 11.67186 Br 3 -0.33628 27.99939 7.32417 0.01271 35.33628 Br 4 -0.33628 27.99939 7.32417 0.01271 35.33628 Cl 5 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 6 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 7 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 8 -0.49593 9.99970 7.48846 0.00777 17.49593 ======================================================================= * Total * 0.00000 115.99641 47.80251 0.20108 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80251 ( 99.5886% of 48) Natural Minimal Basis 163.79892 ( 99.8774% of 164) Natural Rydberg Basis 0.20108 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 4 [core]4S( 1.87)4p( 5.46)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.98511 1.01489 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98871 ( 97.893% of 48) ================== ============================ Total Lewis 162.98511 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83475 ( 0.509% of 164) Rydberg non-Lewis 0.18014 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01489 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96378) BD ( 1)Al 1 -Br 3 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0819 -0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 2. (1.96378) BD ( 1)Al 1 -Br 4 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0001 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 3. (1.97666) BD ( 1)Al 1 -Cl 5 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 5 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 4. (1.97666) BD ( 1)Al 1 -Cl 6 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 6 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 5. (1.96378) BD ( 1)Al 2 -Br 3 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0819 0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 6. (1.96378) BD ( 1)Al 2 -Br 4 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 -0.0001 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 7. (1.97666) BD ( 1)Al 2 -Cl 7 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 7 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 8. (1.97666) BD ( 1)Al 2 -Cl 8 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 -0.1208 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 8 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99990) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99993) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99990) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99998) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99993) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99978) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98127) LP ( 1)Br 3 s( 60.33%)p 0.66( 39.63%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6295 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 68. (1.94460) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 69. (1.98127) LP ( 1)Br 4 s( 60.33%)p 0.66( 39.63%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.6295 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 70. (1.94460) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 71. (1.98376) LP ( 1)Cl 5 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2498 0.0039 0.0002 0.4772 -0.0075 0.0000 0.0001 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 72. (1.93370) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 -0.4975 -0.0050 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 73. (1.92635) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 74. (1.98376) LP ( 1)Cl 6 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2499 0.0039 -0.0002 -0.4772 0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 75. (1.93370) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 0.4976 0.0050 0.0000 0.0001 0.0000 -0.0113 0.0000 0.0000 -0.0216 0.0004 76. (1.92635) LP ( 3)Cl 6 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 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 77. (1.98376) LP ( 1)Cl 7 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2498 -0.0039 0.0002 0.4772 -0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 78. (1.93370) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 -0.4975 -0.0050 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0215 0.0004 79. (1.92636) 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 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0211 0.0000 0.0000 80. (1.98376) LP ( 1)Cl 8 s( 70.96%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 -0.0002 -0.4772 0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 81. (1.93370) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 0.8666 0.0093 0.0000 0.4976 0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0216 0.0004 82. (1.92635) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 83. (0.02418) RY*( 1)Al 1 s( 0.48%)p34.41( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0626 0.0027 0.0000 -0.1953 0.3570 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.8600 0.2999 84. (0.02086) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5276 0.0000 0.0000 0.0000 0.8307 0.0001 0.0000 0.0000 0.0000 85. (0.02019) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2000 0.3912 -0.0001 0.8983 -0.0001 0.0000 0.0000 86. (0.00899) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 0.0001 0.0002 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.63%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 -0.0245 0.5756 0.0000 -0.0001 -0.0031 0.0000 0.0000 0.0000 -0.0019 0.0000 -0.0001 -0.4726 0.5857 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0001 0.0011 0.0000 0.0000 -0.0001 0.0022 0.0000 0.0383 0.8472 0.0000 0.0000 0.0001 0.5299 0.0001 0.0000 -0.0016 0.0021 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0225 0.9184 0.0000 -0.3950 0.0000 0.0000 0.0001 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.25%)d99.99( 49.66%) 0.0000 0.0000 0.0141 0.0243 0.0101 0.0000 -0.0586 -0.7065 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0321 0.7039 91. (0.00067) RY*( 9)Al 1 s( 89.37%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 -0.0198 -0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 -0.2385 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02418) RY*( 1)Al 2 s( 0.48%)p34.41( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0626 0.0027 0.0000 0.1953 -0.3570 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.8600 0.2999 94. (0.02086) RY*( 2)Al 2 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1777 0.5276 0.0000 -0.0001 0.0001 0.8307 -0.0001 0.0000 0.0000 0.0000 95. (0.02019) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.2000 -0.3912 0.0001 0.8983 0.0001 0.0000 0.0000 96. (0.00899) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0001 0.0002 97. (0.00373) RY*( 5)Al 2 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.63%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 0.0245 -0.5756 0.0000 -0.0001 -0.0032 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 -0.4726 0.5857 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0001 0.0012 0.0000 0.0000 0.0001 -0.0022 0.0000 0.0383 0.8472 0.0000 0.0000 0.0001 -0.5299 -0.0001 0.0000 -0.0016 0.0021 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0225 0.9184 0.0000 0.3950 0.0000 0.0000 -0.0001 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.25%)d99.99( 49.66%) 0.0000 0.0000 0.0141 0.0243 0.0101 0.0000 0.0586 0.7065 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0321 0.7039 101. (0.00067) RY*( 9)Al 2 s( 89.37%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0198 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 -0.2385 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00050) RY*( 1)Br 3 s( 1.93%)p 0.12( 0.22%)d50.73( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0805 0.1071 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.5586 0.0000 -0.8163 104. (0.00043) RY*( 2)Br 3 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00042) RY*( 3)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 106. (0.00034) RY*( 4)Br 3 s( 78.39%)p 0.06( 4.61%)d 0.22( 16.99%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.2136 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.3540 0.0000 0.2113 107. (0.00022) RY*( 5)Br 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0001 108. (0.00018) RY*( 6)Br 3 s( 12.43%)p 3.74( 46.52%)d 3.30( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3519 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3074 109. (0.00006) RY*( 7)Br 3 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 110. (0.00002) RY*( 8)Br 3 s( 31.05%)p 0.84( 26.08%)d 1.38( 42.88%) 111. (0.00003) RY*( 9)Br 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 112. (0.00001) RY*(10)Br 3 s( 76.46%)p 0.29( 22.54%)d 0.01( 0.99%) 113. (0.00000) RY*(11)Br 3 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 114. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 115. (0.00050) RY*( 1)Br 4 s( 1.93%)p 0.12( 0.22%)d50.73( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0805 0.1071 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.5586 0.0000 -0.8163 116. (0.00043) RY*( 2)Br 4 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00042) RY*( 3)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00034) RY*( 4)Br 4 s( 78.39%)p 0.06( 4.61%)d 0.22( 16.99%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3252 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0220 0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 0.0000 0.2113 119. (0.00022) RY*( 5)Br 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0000 -0.0002 0.0000 -0.0002 120. (0.00018) RY*( 6)Br 4 s( 12.43%)p 3.74( 46.52%)d 3.30( 41.05%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3519 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0232 0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.5621 0.0000 -0.3074 121. (0.00006) RY*( 7)Br 4 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 122. (0.00002) RY*( 8)Br 4 s( 31.05%)p 0.84( 26.08%)d 1.38( 42.88%) 123. (0.00003) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 124. (0.00001) RY*(10)Br 4 s( 76.46%)p 0.29( 22.54%)d 0.01( 0.99%) 125. (0.00000) RY*(11)Br 4 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 126. (0.00000) RY*(12)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00022) RY*( 1)Cl 5 s( 59.04%)p 0.29( 17.38%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0220 0.0000 -0.0100 0.3910 0.0000 -0.0117 -0.1438 0.0000 0.0000 0.0000 -0.3248 0.0000 0.0000 0.3533 0.0737 128. (0.00015) RY*( 2)Cl 5 s( 6.78%)p 2.75( 18.61%)d11.01( 74.61%) 0.0000 0.0000 -0.0042 0.2592 -0.0239 0.0000 0.0056 0.4171 0.0000 0.0192 0.1084 0.0000 0.0000 0.0000 0.1186 0.0000 0.0001 -0.8265 -0.2211 129. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.38%)d71.55( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0226 0.1152 0.0000 -0.6296 0.7680 0.0001 0.0001 130. (0.00011) RY*( 4)Cl 5 s( 0.96%)p50.04( 47.94%)d53.35( 51.11%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 0.0311 0.0928 0.0000 -0.0328 -0.6846 0.0000 0.0000 -0.0001 0.6224 0.0000 0.0000 -0.0283 0.3505 131. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 132. (0.00003) RY*( 6)Cl 5 s( 11.95%)p 5.48( 65.50%)d 1.89( 22.55%) 133. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 134. (0.00001) RY*( 8)Cl 5 s( 22.87%)p 1.66( 37.99%)d 1.71( 39.14%) 135. (0.00000) RY*( 9)Cl 5 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 136. (0.00000) RY*(10)Cl 5 s( 1.62%)p 6.22( 10.10%)d54.36( 88.27%) 137. (0.00022) RY*( 1)Cl 6 s( 59.04%)p 0.29( 17.39%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0220 0.0000 -0.0100 0.3911 0.0000 0.0117 0.1437 0.0000 0.0000 0.0000 0.3248 0.0000 -0.0001 0.3534 0.0736 138. (0.00015) RY*( 2)Cl 6 s( 6.77%)p 2.75( 18.61%)d11.02( 74.61%) 0.0000 0.0000 -0.0042 0.2591 -0.0239 0.0000 0.0056 0.4171 0.0000 -0.0192 -0.1085 0.0000 0.0000 0.0000 -0.1184 0.0000 0.0001 -0.8266 -0.2210 139. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.38%)d71.54( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 0.6297 0.7679 0.0001 0.0001 140. (0.00011) RY*( 4)Cl 6 s( 0.96%)p50.03( 47.94%)d53.33( 51.10%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 0.0311 0.0929 0.0000 0.0328 0.6846 0.0000 0.0000 0.0001 -0.6224 0.0000 0.0000 -0.0285 0.3505 141. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 142. (0.00003) RY*( 6)Cl 6 s( 11.95%)p 5.48( 65.49%)d 1.89( 22.56%) 143. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.77%)d11.88( 92.23%) 144. (0.00001) RY*( 8)Cl 6 s( 22.88%)p 1.66( 37.98%)d 1.71( 39.14%) 145. (0.00000) RY*( 9)Cl 6 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 146. (0.00000) RY*(10)Cl 6 s( 1.62%)p 6.22( 10.10%)d54.33( 88.27%) 147. (0.00022) RY*( 1)Cl 7 s( 59.04%)p 0.29( 17.38%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7681 -0.0220 0.0000 0.0100 -0.3910 0.0000 -0.0117 -0.1438 0.0000 0.0000 0.0000 0.3249 0.0000 0.0000 0.3533 0.0737 148. (0.00015) RY*( 2)Cl 7 s( 6.78%)p 2.75( 18.61%)d11.01( 74.61%) 0.0000 0.0000 -0.0042 0.2592 -0.0239 0.0000 -0.0056 -0.4171 0.0000 0.0192 0.1084 0.0000 0.0000 0.0000 -0.1186 0.0000 0.0001 -0.8265 -0.2210 149. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 1.38%)d71.50( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1153 0.0000 0.6296 0.7680 0.0000 0.0001 150. (0.00011) RY*( 4)Cl 7 s( 0.96%)p50.04( 47.94%)d53.35( 51.10%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 -0.0311 -0.0928 0.0000 -0.0328 -0.6846 0.0000 0.0000 -0.0001 -0.6224 0.0000 0.0000 -0.0283 0.3505 151. (0.00006) RY*( 5)Cl 7 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 152. (0.00003) RY*( 6)Cl 7 s( 11.95%)p 5.48( 65.50%)d 1.89( 22.55%) 153. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 154. (0.00001) RY*( 8)Cl 7 s( 22.87%)p 1.66( 37.99%)d 1.71( 39.14%) 155. (0.00000) RY*( 9)Cl 7 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 156. (0.00000) RY*(10)Cl 7 s( 1.62%)p 6.22( 10.10%)d54.37( 88.27%) 157. (0.00022) RY*( 1)Cl 8 s( 59.04%)p 0.29( 17.39%)d 0.40( 23.58%) 0.0000 0.0000 0.0008 0.7680 -0.0220 0.0000 0.0100 -0.3911 0.0000 0.0117 0.1437 0.0000 0.0000 0.0000 -0.3247 0.0000 0.0000 0.3534 0.0737 158. (0.00015) RY*( 2)Cl 8 s( 6.77%)p 2.75( 18.62%)d11.01( 74.61%) 0.0000 0.0000 -0.0042 0.2591 -0.0239 0.0000 -0.0056 -0.4171 0.0000 -0.0192 -0.1085 0.0000 0.0000 0.0000 0.1183 0.0000 0.0001 -0.8266 -0.2211 159. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 1.38%)d71.59( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0226 -0.1152 0.0000 -0.6297 0.7679 0.0000 0.0001 160. (0.00011) RY*( 4)Cl 8 s( 0.96%)p50.02( 47.94%)d53.33( 51.11%) 0.0000 0.0000 0.0118 0.0691 0.0683 0.0000 -0.0312 -0.0929 0.0000 0.0328 0.6846 0.0000 0.0000 0.0001 0.6224 0.0000 0.0000 -0.0286 0.3505 161. (0.00006) RY*( 5)Cl 8 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 162. (0.00003) RY*( 6)Cl 8 s( 11.95%)p 5.48( 65.49%)d 1.89( 22.56%) 163. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 7.77%)d11.88( 92.23%) 164. (0.00001) RY*( 8)Cl 8 s( 22.88%)p 1.66( 37.98%)d 1.71( 39.14%) 165. (0.00000) RY*( 9)Cl 8 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 166. (0.00000) RY*(10)Cl 8 s( 1.63%)p 6.22( 10.11%)d54.31( 88.27%) 167. (0.12806) BD*( 1)Al 1 -Br 3 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0819 -0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 168. (0.12806) BD*( 1)Al 1 -Br 4 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0001 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4453 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 169. (0.08063) BD*( 1)Al 1 -Cl 5 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 5 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 170. (0.08063) BD*( 1)Al 1 -Cl 6 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 6 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 171. (0.12806) BD*( 1)Al 2 -Br 3 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0819 0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 172. (0.12806) BD*( 1)Al 2 -Br 4 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0002 -0.5367 -0.0154 0.0000 -0.0001 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4453 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 173. (0.08063) BD*( 1)Al 2 -Cl 7 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6954 0.0441 0.0000 0.0001 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 7 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 -0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 174. (0.08063) BD*( 1)Al 2 -Cl 8 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 -0.0001 0.0000 -0.1208 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 8 s( 28.96%)p 2.45( 70.86%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 0.7230 -0.0227 0.0000 0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 2. BD ( 1)Al 1 -Br 4 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 3. BD ( 1)Al 1 -Cl 5 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 4. BD ( 1)Al 1 -Cl 6 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 5. BD ( 1)Al 2 -Br 3 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 6. BD ( 1)Al 2 -Br 4 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 7. BD ( 1)Al 2 -Cl 7 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 8. BD ( 1)Al 2 -Cl 8 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 67. LP ( 1)Br 3 -- -- 180.0 0.0 -- -- -- -- 68. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 117.6 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 209.8 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 242.4 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 150.2 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Cl 7 -- -- 90.0 62.4 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 90.0 330.2 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 297.6 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 29.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Br 3 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 168. BD*( 1)Al 1 -Br 4 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 171. BD*( 1)Al 2 -Br 3 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 172. BD*( 1)Al 2 -Br 4 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 0.59 1.02 0.022 1. BD ( 1)Al 1 -Br 3 / 99. RY*( 7)Al 2 0.50 0.84 0.019 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.66 0.65 0.038 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 0.69 0.65 0.019 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.19 0.65 0.034 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 0.59 1.02 0.022 2. BD ( 1)Al 1 -Br 4 / 99. RY*( 7)Al 2 0.50 0.84 0.019 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.66 0.65 0.038 2. BD ( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.19 0.65 0.034 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 0.69 0.65 0.019 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 8 0.69 0.74 0.020 3. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.87 1.13 0.028 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Br 3 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.94 0.83 0.025 4. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.87 1.13 0.028 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.94 0.83 0.025 5. BD ( 1)Al 2 -Br 3 / 89. RY*( 7)Al 1 0.50 0.84 0.019 5. BD ( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 0.59 1.02 0.022 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 0.69 0.65 0.019 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.19 0.65 0.034 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.66 0.65 0.038 5. BD ( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 5. BD ( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 / 89. RY*( 7)Al 1 0.50 0.84 0.019 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 0.59 1.02 0.022 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.19 0.65 0.034 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 0.69 0.65 0.019 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.66 0.65 0.038 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.30 0.74 0.028 7. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.87 1.13 0.028 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.94 0.83 0.025 8. BD ( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 0.87 1.13 0.028 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 1.70 0.74 0.032 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.94 0.83 0.025 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 0.65 4.93 0.052 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 0.65 4.93 0.052 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 0.65 4.93 0.052 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 0.65 4.93 0.052 20. CR ( 2)Br 3 / 83. RY*( 1)Al 1 0.59 68.58 0.181 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 1.34 68.55 0.272 20. CR ( 2)Br 3 / 93. RY*( 1)Al 2 0.59 68.58 0.181 20. CR ( 2)Br 3 / 95. RY*( 3)Al 2 1.34 68.55 0.272 34. CR ( 2)Br 4 / 83. RY*( 1)Al 1 0.59 68.58 0.181 34. CR ( 2)Br 4 / 85. RY*( 3)Al 1 1.34 68.55 0.272 34. CR ( 2)Br 4 / 93. RY*( 1)Al 2 0.59 68.58 0.181 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 1.34 68.55 0.272 48. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.63 10.60 0.074 48. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 1.71 10.60 0.121 48. CR ( 2)Cl 5 / 88. RY*( 6)Al 1 0.54 10.44 0.067 53. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.63 10.60 0.074 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 1.71 10.60 0.121 53. CR ( 2)Cl 6 / 88. RY*( 6)Al 1 0.55 10.44 0.068 58. CR ( 2)Cl 7 / 93. RY*( 1)Al 2 0.63 10.60 0.074 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 1.71 10.60 0.121 58. CR ( 2)Cl 7 / 98. RY*( 6)Al 2 0.54 10.44 0.067 63. CR ( 2)Cl 8 / 93. RY*( 1)Al 2 0.63 10.60 0.074 63. CR ( 2)Cl 8 / 94. RY*( 2)Al 2 1.71 10.60 0.121 63. CR ( 2)Cl 8 / 98. RY*( 6)Al 2 0.55 10.44 0.068 67. LP ( 1)Br 3 / 83. RY*( 1)Al 1 0.65 1.29 0.026 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 1.37 1.26 0.037 67. LP ( 1)Br 3 / 89. RY*( 7)Al 1 0.53 1.08 0.022 67. LP ( 1)Br 3 / 93. RY*( 1)Al 2 0.65 1.29 0.026 67. LP ( 1)Br 3 / 95. RY*( 3)Al 2 1.37 1.26 0.037 67. LP ( 1)Br 3 / 99. RY*( 7)Al 2 0.53 1.08 0.022 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 69. LP ( 1)Br 4 / 83. RY*( 1)Al 1 0.65 1.29 0.026 69. LP ( 1)Br 4 / 85. RY*( 3)Al 1 1.37 1.26 0.037 69. LP ( 1)Br 4 / 89. RY*( 7)Al 1 0.53 1.08 0.022 69. LP ( 1)Br 4 / 93. RY*( 1)Al 2 0.65 1.29 0.026 69. LP ( 1)Br 4 / 95. RY*( 3)Al 2 1.37 1.26 0.037 69. LP ( 1)Br 4 / 99. RY*( 7)Al 2 0.53 1.08 0.022 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 8 2.99 0.47 0.034 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.76 1.30 0.028 71. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 1.95 1.29 0.045 71. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.90 1.14 0.029 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.95 0.99 0.028 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.75 0.036 72. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 0.50 0.75 0.018 72. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.53 0.64 0.017 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.30 0.45 0.048 73. LP ( 3)Cl 5 / 85. RY*( 3)Al 1 1.23 0.72 0.027 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.75 1.30 0.028 74. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.95 1.29 0.045 74. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.91 1.14 0.029 74. LP ( 1)Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.95 0.99 0.028 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.14 0.75 0.036 75. LP ( 2)Cl 6 / 84. RY*( 2)Al 1 0.50 0.75 0.018 75. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.54 0.64 0.017 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 75. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.30 0.45 0.048 76. LP ( 3)Cl 6 / 85. RY*( 3)Al 1 1.23 0.72 0.027 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.74 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 77. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.76 1.30 0.028 77. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.95 1.29 0.045 77. LP ( 1)Cl 7 / 98. RY*( 6)Al 2 0.90 1.14 0.029 77. LP ( 1)Cl 7 /174. BD*( 1)Al 2 -Cl 8 0.95 0.99 0.028 78. LP ( 2)Cl 7 / 93. RY*( 1)Al 2 2.14 0.75 0.036 78. LP ( 2)Cl 7 / 94. RY*( 2)Al 2 0.50 0.75 0.018 78. LP ( 2)Cl 7 / 97. RY*( 5)Al 2 0.53 0.64 0.017 78. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 78. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 78. LP ( 2)Cl 7 /174. BD*( 1)Al 2 -Cl 8 6.30 0.45 0.048 79. LP ( 3)Cl 7 / 95. RY*( 3)Al 2 1.23 0.72 0.027 79. LP ( 3)Cl 7 / 96. RY*( 4)Al 2 1.74 0.76 0.033 79. LP ( 3)Cl 7 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 79. LP ( 3)Cl 7 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 80. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 0.75 1.30 0.028 80. LP ( 1)Cl 8 / 94. RY*( 2)Al 2 1.95 1.29 0.045 80. LP ( 1)Cl 8 / 98. RY*( 6)Al 2 0.91 1.14 0.029 80. LP ( 1)Cl 8 /173. BD*( 1)Al 2 -Cl 7 0.95 0.99 0.028 81. LP ( 2)Cl 8 / 93. RY*( 1)Al 2 2.14 0.75 0.036 81. LP ( 2)Cl 8 / 94. RY*( 2)Al 2 0.50 0.75 0.018 81. LP ( 2)Cl 8 / 97. RY*( 5)Al 2 0.54 0.64 0.017 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 81. LP ( 2)Cl 8 /173. BD*( 1)Al 2 -Cl 7 6.30 0.45 0.048 82. LP ( 3)Cl 8 / 95. RY*( 3)Al 2 1.23 0.72 0.027 82. LP ( 3)Cl 8 / 96. RY*( 4)Al 2 1.74 0.76 0.033 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 167. BD*( 1)Al 1 -Br 3 / 83. RY*( 1)Al 1 0.86 0.40 0.060 167. BD*( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 2.10 0.37 0.091 167. BD*( 1)Al 1 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 167. BD*( 1)Al 1 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 167. BD*( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 167. BD*( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 / 83. RY*( 1)Al 1 0.86 0.40 0.060 168. BD*( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 2.10 0.37 0.091 168. BD*( 1)Al 1 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 168. BD*( 1)Al 1 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.061 168. BD*( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 / 93. RY*( 1)Al 2 0.86 0.40 0.060 171. BD*( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 2.10 0.37 0.091 171. BD*( 1)Al 2 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 171. BD*( 1)Al 2 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 171. BD*( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 / 93. RY*( 1)Al 2 0.86 0.40 0.060 172. BD*( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 2.10 0.37 0.091 172. BD*( 1)Al 2 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 172. BD*( 1)Al 2 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.061 172. BD*( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96378 -0.63016 168(g),172(v),169(g),170(g) 171(g),174(v),173(v),85(g) 99(v) 2. BD ( 1)Al 1 -Br 4 1.96378 -0.63016 167(g),171(v),169(g),170(g) 172(g),174(v),173(v),85(g) 99(v) 3. BD ( 1)Al 1 -Cl 5 1.97666 -0.71867 167(g),168(g),170(g),84(g) 4. BD ( 1)Al 1 -Cl 6 1.97666 -0.71867 167(g),168(g),169(g),84(g) 5. BD ( 1)Al 2 -Br 3 1.96378 -0.63016 172(g),168(v),173(g),174(g) 167(g),170(v),169(v),95(g) 89(v) 6. BD ( 1)Al 2 -Br 4 1.96378 -0.63016 171(g),167(v),173(g),174(g) 168(g),170(v),169(v),95(g) 89(v) 7. BD ( 1)Al 2 -Cl 7 1.97666 -0.71867 171(g),172(g),174(g),94(g) 8. BD ( 1)Al 2 -Cl 8 1.97666 -0.71867 171(g),172(g),173(g),94(g) 9. CR ( 1)Al 1 2.00000 -55.47136 10. CR ( 2)Al 1 1.99959 -4.90835 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79631 12. CR ( 4)Al 1 1.99997 -2.79342 13. CR ( 5)Al 1 1.99992 -2.79829 14. CR ( 1)Al 2 2.00000 -55.47136 15. CR ( 2)Al 2 1.99959 -4.90835 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79631 17. CR ( 4)Al 2 1.99997 -2.79342 18. CR ( 5)Al 2 1.99992 -2.79829 19. CR ( 1)Br 3 2.00000 -476.58804 20. CR ( 2)Br 3 1.99992 -68.16330 85(v),95(v),83(v),93(v) 21. CR ( 3)Br 3 1.99979 -8.37871 22. CR ( 4)Br 3 1.99999 -54.68451 23. CR ( 5)Br 3 1.99990 -8.36620 24. CR ( 6)Br 3 2.00000 -54.68231 25. CR ( 7)Br 3 1.99998 -8.36159 26. CR ( 8)Br 3 1.99999 -54.68386 27. CR ( 9)Br 3 1.99995 -8.36576 28. CR ( 10)Br 3 1.99999 -2.71245 29. CR ( 11)Br 3 1.99993 -2.71652 30. CR ( 12)Br 3 1.99999 -2.71184 31. CR ( 13)Br 3 1.99998 -2.71250 32. CR ( 14)Br 3 1.99998 -2.71470 33. CR ( 1)Br 4 2.00000 -476.58804 34. CR ( 2)Br 4 1.99992 -68.16330 85(v),95(v),93(v),83(v) 35. CR ( 3)Br 4 1.99979 -8.37871 36. CR ( 4)Br 4 1.99999 -54.68452 37. CR ( 5)Br 4 1.99990 -8.36619 38. CR ( 6)Br 4 2.00000 -54.68232 39. CR ( 7)Br 4 1.99998 -8.36158 40. CR ( 8)Br 4 1.99999 -54.68387 41. CR ( 9)Br 4 1.99995 -8.36575 42. CR ( 10)Br 4 1.99999 -2.71245 43. CR ( 11)Br 4 1.99993 -2.71652 44. CR ( 12)Br 4 1.99999 -2.71184 45. CR ( 13)Br 4 1.99998 -2.71250 46. CR ( 14)Br 4 1.99998 -2.71470 47. CR ( 1)Cl 5 2.00000 -100.48612 48. CR ( 2)Cl 5 1.99978 -10.18561 84(v),83(v),88(v) 49. CR ( 3)Cl 5 1.99997 -7.22203 50. CR ( 4)Cl 5 1.99995 -7.22412 51. CR ( 5)Cl 5 1.99999 -7.22113 52. CR ( 1)Cl 6 2.00000 -100.48613 53. CR ( 2)Cl 6 1.99978 -10.18560 84(v),83(v),88(v) 54. CR ( 3)Cl 6 1.99997 -7.22203 55. CR ( 4)Cl 6 1.99995 -7.22412 56. CR ( 5)Cl 6 1.99999 -7.22113 57. CR ( 1)Cl 7 2.00000 -100.48612 58. CR ( 2)Cl 7 1.99978 -10.18561 94(v),93(v),98(v) 59. CR ( 3)Cl 7 1.99997 -7.22202 60. CR ( 4)Cl 7 1.99995 -7.22411 61. CR ( 5)Cl 7 1.99999 -7.22113 62. CR ( 1)Cl 8 2.00000 -100.48613 63. CR ( 2)Cl 8 1.99978 -10.18560 94(v),93(v),98(v) 64. CR ( 3)Cl 8 1.99997 -7.22203 65. CR ( 4)Cl 8 1.99995 -7.22412 66. CR ( 5)Cl 8 1.99999 -7.22113 67. LP ( 1)Br 3 1.98127 -0.87170 85(v),95(v),83(v),93(v) 89(v),99(v) 68. LP ( 2)Br 3 1.94460 -0.36154 169(v),173(v),170(v),174(v) 69. LP ( 1)Br 4 1.98127 -0.87170 85(v),95(v),93(v),83(v) 99(v),89(v) 70. LP ( 2)Br 4 1.94460 -0.36154 173(v),169(v),170(v),174(v) 71. LP ( 1)Cl 5 1.98376 -0.88364 84(v),170(v),88(v),83(v) 72. LP ( 2)Cl 5 1.93370 -0.33757 170(v),167(v),168(v),83(v) 87(v) 73. LP ( 3)Cl 5 1.92635 -0.33867 168(v),167(v),86(v),85(v) 74. LP ( 1)Cl 6 1.98376 -0.88364 84(v),169(v),88(v),83(v) 75. LP ( 2)Cl 6 1.93370 -0.33757 169(v),167(v),168(v),83(v) 87(v) 76. LP ( 3)Cl 6 1.92635 -0.33867 168(v),167(v),86(v),85(v) 77. LP ( 1)Cl 7 1.98376 -0.88364 94(v),174(v),98(v),93(v) 78. LP ( 2)Cl 7 1.93370 -0.33757 174(v),171(v),172(v),93(v) 97(v) 79. LP ( 3)Cl 7 1.92636 -0.33867 172(v),171(v),96(v),95(v) 80. LP ( 1)Cl 8 1.98376 -0.88364 94(v),173(v),98(v),93(v) 81. LP ( 2)Cl 8 1.93370 -0.33757 173(v),172(v),171(v),93(v) 97(v) 82. LP ( 3)Cl 8 1.92635 -0.33867 171(v),172(v),96(v),95(v) 83. RY*( 1)Al 1 0.02418 0.41641 84. RY*( 2)Al 1 0.02086 0.41032 85. RY*( 3)Al 1 0.02019 0.38494 86. RY*( 4)Al 1 0.00899 0.41864 87. RY*( 5)Al 1 0.00373 0.29871 88. RY*( 6)Al 1 0.00371 0.25633 89. RY*( 7)Al 1 0.00216 0.21170 90. RY*( 8)Al 1 0.00197 0.31984 91. RY*( 9)Al 1 0.00067 0.21285 92. RY*( 10)Al 1 0.00001 1.98539 93. RY*( 1)Al 2 0.02418 0.41641 94. RY*( 2)Al 2 0.02086 0.41032 95. RY*( 3)Al 2 0.02019 0.38494 96. RY*( 4)Al 2 0.00899 0.41864 97. RY*( 5)Al 2 0.00373 0.29871 98. RY*( 6)Al 2 0.00371 0.25633 99. RY*( 7)Al 2 0.00216 0.21170 100. RY*( 8)Al 2 0.00197 0.31984 101. RY*( 9)Al 2 0.00067 0.21285 102. RY*( 10)Al 2 0.00001 1.98539 103. RY*( 1)Br 3 0.00050 0.58423 104. RY*( 2)Br 3 0.00043 0.86647 105. RY*( 3)Br 3 0.00042 0.47024 106. RY*( 4)Br 3 0.00034 0.85335 107. RY*( 5)Br 3 0.00022 0.45524 108. RY*( 6)Br 3 0.00018 1.58894 109. RY*( 7)Br 3 0.00006 0.57516 110. RY*( 8)Br 3 0.00002 1.50432 111. RY*( 9)Br 3 0.00003 0.56610 112. RY*( 10)Br 3 0.00001 10.11832 113. RY*( 11)Br 3 0.00000 52.50349 114. RY*( 12)Br 3 0.00000 21.96880 115. RY*( 1)Br 4 0.00050 0.58423 116. RY*( 2)Br 4 0.00043 0.86647 117. RY*( 3)Br 4 0.00042 0.47024 118. RY*( 4)Br 4 0.00034 0.85335 119. RY*( 5)Br 4 0.00022 0.45524 120. RY*( 6)Br 4 0.00018 1.58893 121. RY*( 7)Br 4 0.00006 0.57516 122. RY*( 8)Br 4 0.00002 1.50432 123. RY*( 9)Br 4 0.00003 0.56610 124. RY*( 10)Br 4 0.00001 10.11828 125. RY*( 11)Br 4 0.00000 52.50354 126. RY*( 12)Br 4 0.00000 21.96881 127. RY*( 1)Cl 5 0.00022 0.84469 128. RY*( 2)Cl 5 0.00015 0.85825 129. RY*( 3)Cl 5 0.00011 0.87156 130. RY*( 4)Cl 5 0.00011 0.65494 131. RY*( 5)Cl 5 0.00006 0.56163 132. RY*( 6)Cl 5 0.00003 0.79171 133. RY*( 7)Cl 5 0.00001 0.84273 134. RY*( 8)Cl 5 0.00001 0.73741 135. RY*( 9)Cl 5 0.00000 4.17278 136. RY*( 10)Cl 5 0.00000 0.82258 137. RY*( 1)Cl 6 0.00022 0.84470 138. RY*( 2)Cl 6 0.00015 0.85822 139. RY*( 3)Cl 6 0.00011 0.87156 140. RY*( 4)Cl 6 0.00011 0.65492 141. RY*( 5)Cl 6 0.00006 0.56164 142. RY*( 6)Cl 6 0.00003 0.79179 143. RY*( 7)Cl 6 0.00001 0.84272 144. RY*( 8)Cl 6 0.00001 0.73738 145. RY*( 9)Cl 6 0.00000 4.17278 146. RY*( 10)Cl 6 0.00000 0.82257 147. RY*( 1)Cl 7 0.00022 0.84470 148. RY*( 2)Cl 7 0.00015 0.85825 149. RY*( 3)Cl 7 0.00011 0.87156 150. RY*( 4)Cl 7 0.00011 0.65493 151. RY*( 5)Cl 7 0.00006 0.56164 152. RY*( 6)Cl 7 0.00003 0.79171 153. RY*( 7)Cl 7 0.00001 0.84273 154. RY*( 8)Cl 7 0.00001 0.73742 155. RY*( 9)Cl 7 0.00000 4.17278 156. RY*( 10)Cl 7 0.00000 0.82258 157. RY*( 1)Cl 8 0.00022 0.84469 158. RY*( 2)Cl 8 0.00015 0.85822 159. RY*( 3)Cl 8 0.00011 0.87157 160. RY*( 4)Cl 8 0.00011 0.65493 161. RY*( 5)Cl 8 0.00006 0.56163 162. RY*( 6)Cl 8 0.00003 0.79179 163. RY*( 7)Cl 8 0.00001 0.84272 164. RY*( 8)Cl 8 0.00001 0.73738 165. RY*( 9)Cl 8 0.00000 4.17278 166. RY*( 10)Cl 8 0.00000 0.82257 167. BD*( 1)Al 1 -Br 3 0.12806 0.01755 172(v),168(g),171(g),85(g) 169(g),170(g),83(g),104(g) 109(g) 168. BD*( 1)Al 1 -Br 4 0.12806 0.01755 171(v),167(g),172(g),85(g) 169(g),170(g),83(g),116(g) 121(g) 169. BD*( 1)Al 1 -Cl 5 0.08063 0.11135 170. BD*( 1)Al 1 -Cl 6 0.08063 0.11135 171. BD*( 1)Al 2 -Br 3 0.12806 0.01755 168(v),172(g),167(g),95(g) 173(g),174(g),93(g),104(g) 109(g) 172. BD*( 1)Al 2 -Br 4 0.12806 0.01755 167(v),171(g),168(g),95(g) 173(g),174(g),93(g),116(g) 121(g) 173. BD*( 1)Al 2 -Cl 7 0.08063 0.11135 174. BD*( 1)Al 2 -Cl 8 0.08063 0.11135 ------------------------------- Total Lewis 162.98511 ( 99.3812%) Valence non-Lewis 0.83475 ( 0.5090%) Rydberg non-Lewis 0.18014 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7891 -3.7160 -3.4852 -0.0095 -0.0055 0.0070 Low frequencies --- 10.3727 65.0869 88.4900 Diagonal vibrational polarizability: 91.5628863 215.9145640 45.0059433 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.3727 65.0869 88.4893 Red. masses -- 41.2091 34.9689 48.0237 Frc consts -- 0.0026 0.0873 0.2216 IR Inten -- 0.7514 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 5 6 A A A Frequencies -- 89.3855 109.6753 114.5509 Red. masses -- 36.2349 43.9231 32.6722 Frc consts -- 0.1706 0.3113 0.2526 IR Inten -- 0.0000 7.2171 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.19 0.00 0.00 0.00 0.00 0.16 0.00 0.38 0.00 2 13 -0.19 0.00 0.00 0.00 0.00 0.16 0.00 -0.38 0.00 3 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.15 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.15 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 126.1597 134.6223 136.7764 Red. masses -- 40.2112 44.4591 39.0557 Frc consts -- 0.3771 0.4747 0.4305 IR Inten -- 10.8733 0.0000 4.2593 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 0.00 0.00 0.00 0.00 -0.36 0.00 -0.35 0.00 2 13 0.16 0.00 0.00 0.00 0.00 0.36 0.00 -0.35 0.00 3 35 0.25 0.00 0.00 0.36 0.00 0.00 0.00 0.26 0.00 4 35 0.25 0.00 0.00 -0.36 0.00 0.00 0.00 0.26 0.00 5 17 -0.35 -0.29 0.00 0.00 0.00 0.35 0.36 -0.16 0.00 6 17 -0.35 0.29 0.00 0.00 0.00 0.35 -0.36 -0.16 0.00 7 17 -0.35 0.29 0.00 0.00 0.00 -0.35 -0.36 -0.16 0.00 8 17 -0.35 -0.29 0.00 0.00 0.00 -0.35 0.36 -0.16 0.00 10 11 12 A A A Frequencies -- 163.6359 222.1444 254.9894 Red. masses -- 52.4751 32.2152 37.9387 Frc consts -- 0.8279 0.9367 1.4534 IR Inten -- 0.0000 0.0000 74.1235 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 35 0.00 0.00 0.47 0.22 0.00 0.00 -0.26 0.00 0.00 4 35 0.00 0.00 -0.47 -0.22 0.00 0.00 -0.27 0.00 0.00 5 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 6 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 7 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 8 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 13 14 15 A A A Frequencies -- 262.2308 366.0251 471.1004 Red. masses -- 37.4967 30.4736 30.3470 Frc consts -- 1.5192 2.4054 3.9682 IR Inten -- 0.0000 143.6734 350.4877 Atom AN X Y Z X Y Z X Y Z 1 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 2 13 0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 4 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 5 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 6 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 7 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 8 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 16 17 18 A A A Frequencies -- 502.9400 595.8496 601.9464 Red. masses -- 29.7582 29.1831 29.1475 Frc consts -- 4.4350 6.1046 6.2225 IR Inten -- 0.0000 0.0000 294.1530 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 3 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 6 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 7 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 8 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3388.636645956.944486037.36050 X 1.00000 0.00000 0.00000 Y 0.00000 -0.00019 1.00000 Z 0.00000 1.00000 0.00019 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02556 0.01454 0.01435 Rotational constants (GHZ): 0.53259 0.30296 0.29893 Zero-point vibrational energy 25815.3 (Joules/Mol) 6.17000 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.92 93.65 127.32 128.61 157.80 (Kelvin) 164.81 181.52 193.69 196.79 235.44 319.62 366.87 377.29 526.63 677.81 723.62 857.29 866.07 Zero-point correction= 0.009833 (Hartree/Particle) Thermal correction to Energy= 0.022577 Thermal correction to Enthalpy= 0.023521 Thermal correction to Gibbs Free Energy= -0.034733 Sum of electronic and zero-point Energies= -7469.532817 Sum of electronic and thermal Energies= -7469.520073 Sum of electronic and thermal Enthalpies= -7469.519128 Sum of electronic and thermal Free Energies= -7469.577383 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.167 36.833 122.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.166 Vibrational 12.390 30.872 45.974 Vibration 1 0.593 1.987 7.938 Vibration 2 0.597 1.971 4.297 Vibration 3 0.601 1.957 3.693 Vibration 4 0.602 1.957 3.673 Vibration 5 0.606 1.941 3.275 Vibration 6 0.607 1.937 3.190 Vibration 7 0.611 1.927 3.004 Vibration 8 0.613 1.919 2.879 Vibration 9 0.614 1.917 2.848 Vibration 10 0.623 1.887 2.507 Vibration 11 0.648 1.807 1.942 Vibration 12 0.665 1.754 1.696 Vibration 13 0.670 1.742 1.647 Vibration 14 0.739 1.542 1.096 Vibration 15 0.828 1.314 0.734 Vibration 16 0.858 1.243 0.651 Vibration 17 0.954 1.041 0.457 Vibration 18 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.946548D+16 15.976142 36.786427 Total V=0 0.315342D+21 20.498782 47.200189 Vib (Bot) 0.924018D+01 0.965680 2.223561 Vib (Bot) 1 0.199758D+02 1.300505 2.994524 Vib (Bot) 2 0.317077D+01 0.501165 1.153974 Vib (Bot) 3 0.232411D+01 0.366256 0.843337 Vib (Bot) 4 0.230045D+01 0.361813 0.833106 Vib (Bot) 5 0.186757D+01 0.271276 0.624636 Vib (Bot) 6 0.178619D+01 0.251928 0.580086 Vib (Bot) 7 0.161747D+01 0.208835 0.480860 Vib (Bot) 8 0.151257D+01 0.179714 0.413808 Vib (Bot) 9 0.148791D+01 0.172576 0.397370 Vib (Bot) 10 0.123406D+01 0.091338 0.210313 Vib (Bot) 11 0.889625D+00 -0.050793 -0.116955 Vib (Bot) 12 0.763587D+00 -0.117142 -0.269728 Vib (Bot) 13 0.739875D+00 -0.130842 -0.301275 Vib (Bot) 14 0.498740D+00 -0.302126 -0.695671 Vib (Bot) 15 0.357711D+00 -0.446468 -1.028030 Vib (Bot) 16 0.325931D+00 -0.486874 -1.121069 Vib (Bot) 17 0.251669D+00 -0.599170 -1.379641 Vib (Bot) 18 0.247565D+00 -0.606311 -1.396083 Vib (V=0) 0.307836D+06 5.488320 12.637323 Vib (V=0) 1 0.204821D+02 1.311374 3.019551 Vib (V=0) 2 0.370995D+01 0.569368 1.311018 Vib (V=0) 3 0.287728D+01 0.458983 1.056847 Vib (V=0) 4 0.285416D+01 0.455479 1.048778 Vib (V=0) 5 0.243334D+01 0.386203 0.889265 Vib (V=0) 6 0.235485D+01 0.371964 0.856478 Vib (V=0) 7 0.219298D+01 0.341035 0.785263 Vib (V=0) 8 0.209307D+01 0.320783 0.738630 Vib (V=0) 9 0.206967D+01 0.315901 0.727390 Vib (V=0) 10 0.183151D+01 0.262809 0.605140 Vib (V=0) 11 0.152051D+01 0.181988 0.419043 Vib (V=0) 12 0.141272D+01 0.150057 0.345520 Vib (V=0) 13 0.139298D+01 0.143945 0.331446 Vib (V=0) 14 0.120622D+01 0.081425 0.187488 Vib (V=0) 15 0.111478D+01 0.047190 0.108659 Vib (V=0) 16 0.109685D+01 0.040148 0.092443 Vib (V=0) 17 0.105977D+01 0.025210 0.058048 Vib (V=0) 18 0.105793D+01 0.024458 0.056316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.395179D+07 6.596794 15.189680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000062871 0.000063467 -0.000000834 2 13 -0.000062730 -0.000063981 0.000000650 3 35 0.000066354 -0.000067049 -0.000000069 4 35 -0.000066528 0.000067522 0.000000304 5 17 -0.000007807 -0.000007850 0.000027364 6 17 -0.000007684 -0.000007656 -0.000027119 7 17 0.000007497 0.000007822 0.000027102 8 17 0.000008027 0.000007725 -0.000027397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067522 RMS 0.000039447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058114 RMS 0.000026609 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 --- 0.00069 0.02706 0.03345 0.03967 0.04181 Eigenvalues --- 0.04902 0.05744 0.05901 0.06982 0.07495 Eigenvalues --- 0.08104 0.09243 0.09262 0.10682 0.16493 Eigenvalues --- 0.16688 0.17450 0.17756 Angle between quadratic step and forces= 18.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051753 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60816 0.00006 0.00000 0.00078 0.00078 4.60894 R2 4.60818 0.00006 0.00000 0.00076 0.00076 4.60894 R3 3.96655 0.00002 0.00000 0.00005 0.00005 3.96660 R4 3.96655 0.00002 0.00000 0.00005 0.00005 3.96660 R5 4.60818 0.00006 0.00000 0.00076 0.00076 4.60894 R6 4.60815 0.00006 0.00000 0.00079 0.00079 4.60894 R7 3.96655 0.00002 0.00000 0.00005 0.00005 3.96660 R8 3.96655 0.00002 0.00000 0.00005 0.00005 3.96660 A1 1.60582 0.00002 0.00000 0.00012 0.00012 1.60594 A2 1.92431 -0.00002 0.00000 -0.00030 -0.00030 1.92401 A3 1.92429 -0.00002 0.00000 -0.00028 -0.00028 1.92401 A4 1.92430 -0.00002 0.00000 -0.00029 -0.00029 1.92401 A5 1.92429 -0.00002 0.00000 -0.00028 -0.00028 1.92401 A6 2.09814 0.00004 0.00000 0.00082 0.00082 2.09896 A7 1.60582 0.00002 0.00000 0.00012 0.00012 1.60594 A8 1.92428 -0.00002 0.00000 -0.00027 -0.00027 1.92401 A9 1.92431 -0.00002 0.00000 -0.00030 -0.00030 1.92401 A10 1.92430 -0.00002 0.00000 -0.00029 -0.00029 1.92401 A11 1.92430 -0.00002 0.00000 -0.00029 -0.00029 1.92401 A12 2.09814 0.00004 0.00000 0.00082 0.00082 2.09896 A13 1.53577 -0.00002 0.00000 -0.00012 -0.00012 1.53566 A14 1.53578 -0.00002 0.00000 -0.00012 -0.00012 1.53566 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 1.96282 -0.00002 0.00000 -0.00022 -0.00022 1.96261 D3 -1.96302 0.00001 0.00000 0.00041 0.00041 -1.96261 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 -1.96283 0.00002 0.00000 0.00022 0.00022 -1.96261 D6 1.96302 -0.00001 0.00000 -0.00041 -0.00041 1.96261 D7 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D8 -1.96282 0.00001 0.00000 0.00021 0.00021 -1.96261 D9 1.96303 -0.00002 0.00000 -0.00042 -0.00042 1.96261 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 1.96280 -0.00001 0.00000 -0.00019 -0.00019 1.96261 D12 -1.96304 0.00002 0.00000 0.00043 0.00043 -1.96261 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.708909D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4385 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.4385 -DE/DX = 0.0001 ! ! R3 R(1,5) 2.099 -DE/DX = 0.0 ! ! R4 R(1,6) 2.099 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4385 -DE/DX = 0.0001 ! ! R6 R(2,4) 2.4385 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.099 -DE/DX = 0.0 ! ! R8 R(2,8) 2.099 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0066 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2546 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.2537 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2541 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2535 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.2145 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0066 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.253 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2546 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2542 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2542 -DE/DX = 0.0 ! ! A12 A(7,2,8) 120.2144 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9933 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9934 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0059 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.4614 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.4725 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0059 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.4618 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.4727 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0059 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4612 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.4734 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0059 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 112.4601 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.4738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MT 217|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||Title Card Required||0,1|Al,8.8748219386,5.694514 4328,-4.0602905703|Al,6.479534274,3.2988742937,-4.060031151|Br,8.91770 73508,3.2563594235,-4.060120902|Br,6.4366497536,5.7370259249,-4.060453 5236|Cl,9.6143532705,6.434420035,-2.2405488494|Cl,9.6145736333,6.43414 20739,-5.8800573649|Cl,5.7399921216,2.559423666,-2.2401068629|Cl,5.739 7911176,2.5587902602,-5.8796141857||Version=EM64W-G09RevD.01|State=1-A |HF=-7469.5426495|RMSD=3.958e-009|RMSF=3.945e-005|ZeroPoint=0.0098325| Thermal=0.022577|Dipole=0.0000015,0.0000062,-0.0001241|DipoleDeriv=1.7 706535,0.441723,-0.0000552,0.4417244,1.7707926,0.0000046,-0.0000338,0. 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Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:00:36 2019.