Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7708. 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\Isomer4.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 -0.39683 1.98413 0. Al 1.14636 3.52732 0. Cl -0.39687 3.52731 -0.00027 Cl 1.14642 1.98413 0. Cl -1.31031 1.07003 1.82964 Cl -1.31097 1.06974 -1.82916 Br 2.12117 4.503 1.95189 Br 2.12156 4.50214 -1.95213 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) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0925 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0826 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0856 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0802 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0724 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.093 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0706 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5243 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -116.5628 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -116.547 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 116.5601 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -116.5508 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 116.5393 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -116.5456 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 -0.396825 1.984127 0.000000 2 13 0 1.146361 3.527317 0.000000 3 17 0 -0.396868 3.527314 -0.000270 4 17 0 1.146422 1.984127 0.000000 5 17 0 -1.310311 1.070028 1.829636 6 17 0 -1.310971 1.069741 -1.829163 7 35 0 2.121172 4.503000 1.951892 8 35 0 2.121559 4.502145 -1.952127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 1.543247 1.543190 2.182469 0.000000 5 Cl 2.240000 3.926967 3.197059 3.196667 0.000000 6 Cl 2.240000 3.927339 3.196888 3.196985 3.658799 7 Br 4.061394 2.390000 3.332181 3.332379 4.855442 8 Br 4.061215 2.390000 3.332044 3.331982 6.152957 6 7 8 6 Cl 0.000000 7 Br 6.153312 0.000000 8 Br 4.855798 3.904020 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 1.651362 0.000080 0.000143 2 13 0 -0.531035 0.000013 -0.000061 3 17 0 0.560091 -0.000074 1.091268 4 17 0 0.560225 -0.000104 -1.091201 5 17 0 2.943603 1.829755 -0.000420 6 17 0 2.944385 -1.829044 0.000348 7 35 0 -1.910303 1.951863 0.000156 8 35 0 -1.909852 -1.952157 -0.000185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5500701 0.3698421 0.2385367 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 1907.4051062963 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= 6.84D-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) = -7468.29361830 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.91340-482.91332-101.63885-101.63884-101.53836 Alpha occ. eigenvalues -- -101.53835 -61.87571 -61.87495 -56.39235 -56.39228 Alpha occ. eigenvalues -- -56.39065 -56.39056 -56.39051 -56.39036 -56.14817 Alpha occ. eigenvalues -- -56.14693 -9.61187 -9.61186 -9.45534 -9.45533 Alpha occ. eigenvalues -- -8.58402 -8.58377 -7.36631 -7.36630 -7.36589 Alpha occ. eigenvalues -- -7.36577 -7.35993 -7.35988 -7.21574 -7.21572 Alpha occ. eigenvalues -- -7.21128 -7.21126 -7.21114 -7.21113 -6.53261 Alpha occ. eigenvalues -- -6.53260 -6.52639 -6.52638 -6.52627 -6.52626 Alpha occ. eigenvalues -- -4.29846 -4.29696 -2.85905 -2.85557 -2.85430 Alpha occ. eigenvalues -- -2.85112 -2.83466 -2.83342 -2.64901 -2.64900 Alpha occ. eigenvalues -- -2.64724 -2.64723 -2.64714 -2.64713 -2.64216 Alpha occ. eigenvalues -- -2.64216 -2.64215 -2.64215 -1.18458 -1.02854 Alpha occ. eigenvalues -- -0.81651 -0.80720 -0.76821 -0.75886 -0.67540 Alpha occ. eigenvalues -- -0.66657 -0.64139 -0.61320 -0.52490 -0.46766 Alpha occ. eigenvalues -- -0.41570 -0.38251 -0.37941 -0.34810 -0.34142 Alpha occ. eigenvalues -- -0.33735 -0.32777 -0.31844 -0.31582 -0.31260 Alpha occ. eigenvalues -- -0.30305 -0.29427 Alpha virt. eigenvalues -- -0.05771 -0.00344 -0.00111 -0.00058 0.02068 Alpha virt. eigenvalues -- 0.03099 0.04358 0.04780 0.06661 0.07127 Alpha virt. eigenvalues -- 0.10418 0.13693 0.14598 0.15594 0.16747 Alpha virt. eigenvalues -- 0.20043 0.22593 0.23977 0.24036 0.25450 Alpha virt. eigenvalues -- 0.26970 0.27142 0.33433 0.34612 0.35298 Alpha virt. eigenvalues -- 0.36670 0.36790 0.40208 0.41592 0.44048 Alpha virt. eigenvalues -- 0.44674 0.45944 0.46341 0.46498 0.48167 Alpha virt. eigenvalues -- 0.48420 0.49657 0.49916 0.49930 0.51030 Alpha virt. eigenvalues -- 0.52954 0.55683 0.56099 0.57045 0.60429 Alpha virt. eigenvalues -- 0.61447 0.62327 0.63267 0.63624 0.64276 Alpha virt. eigenvalues -- 0.66145 0.68050 0.69987 0.76072 0.77951 Alpha virt. eigenvalues -- 0.79221 0.81433 0.83031 0.83197 0.87429 Alpha virt. eigenvalues -- 0.87493 0.88134 0.88430 0.88772 0.94306 Alpha virt. eigenvalues -- 0.95358 0.97020 0.97087 1.00363 1.04485 Alpha virt. eigenvalues -- 1.08441 1.13116 1.13927 1.15965 1.25845 Alpha virt. eigenvalues -- 1.31535 1.46387 1.57341 1.62398 1.72267 Alpha virt. eigenvalues -- 1.73865 1.78336 1.93958 1.98784 4.14307 Alpha virt. eigenvalues -- 4.26639 4.28689 4.31347 8.75423 8.79857 Alpha virt. eigenvalues -- 75.81770 76.57934 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91340-482.91332-101.63885-101.63884-101.53836 1 1 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S -0.00002 -0.00024 0.00005 0.00003 -0.00001 3 2PX 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00002 -0.00003 0.00000 6 3S -0.00009 -0.00135 -0.00039 -0.00021 0.00012 7 3PX 0.00006 0.00090 0.00025 0.00014 0.00004 8 3PY 0.00012 -0.00001 0.00000 0.00000 -0.00006 9 3PZ 0.00000 0.00000 -0.00014 0.00025 0.00000 10 4S 0.00007 0.00094 -0.00015 -0.00008 0.00005 11 4PX -0.00004 -0.00053 0.00008 0.00005 -0.00024 12 4PY -0.00202 0.00014 0.00000 0.00000 0.00024 13 4PZ 0.00000 0.00000 -0.00006 0.00010 0.00000 14 5XX -0.00001 -0.00020 -0.00005 -0.00003 -0.00003 15 5YY 0.00000 -0.00002 0.00019 0.00011 0.00004 16 5ZZ -0.00001 -0.00012 0.00001 0.00001 -0.00004 17 5XY 0.00002 0.00000 0.00000 0.00000 -0.00005 18 5XZ 0.00000 0.00000 0.00013 -0.00023 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S 0.00000 -0.00005 0.00005 0.00003 0.00002 22 2PX 0.00000 -0.00005 0.00004 0.00002 0.00000 23 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00002 -0.00003 0.00000 25 3S -0.00004 -0.00054 -0.00042 -0.00023 0.00009 26 3PX 0.00000 0.00005 -0.00029 -0.00016 0.00006 27 3PY 0.00027 -0.00002 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00013 0.00024 0.00000 29 4S 0.00021 0.00315 -0.00001 -0.00001 -0.00032 30 4PX -0.00013 -0.00193 0.00001 0.00001 -0.00013 31 4PY 0.00459 -0.00031 0.00000 0.00000 -0.00012 32 4PZ 0.00000 0.00000 -0.00005 0.00010 0.00000 33 5XX 0.00001 0.00015 -0.00005 -0.00003 0.00002 34 5YY -0.00001 -0.00018 0.00023 0.00012 0.00001 35 5ZZ 0.00001 0.00017 0.00001 0.00000 0.00000 36 5XY 0.00016 -0.00001 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00013 0.00023 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.95579 -0.28004 0.00000 40 2S 0.00000 -0.00002 0.01467 -0.00430 0.00001 41 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 -0.00001 0.00002 0.00001 0.00000 44 3S 0.00000 -0.00006 -0.02046 0.00585 0.00002 45 3PX 0.00001 0.00009 0.00000 0.00000 0.00001 46 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00001 0.00008 -0.00020 0.00001 -0.00001 48 4S 0.00001 0.00018 0.00227 -0.00080 -0.00006 49 4PX 0.00003 0.00051 0.00000 0.00000 -0.00002 50 4PY -0.00053 0.00004 0.00000 0.00000 0.00000 51 4PZ -0.00005 -0.00069 -0.00019 0.00006 0.00006 52 5XX 0.00000 -0.00001 0.00741 -0.00217 0.00000 53 5YY 0.00000 -0.00004 0.00735 -0.00213 0.00001 54 5ZZ 0.00000 0.00002 0.00748 -0.00202 0.00001 55 5XY 0.00002 0.00000 0.00000 0.00000 0.00001 56 5XZ 0.00000 -0.00007 0.00000 0.00000 0.00000 57 5YZ 0.00003 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.28004 0.95579 0.00000 59 2S 0.00000 -0.00002 0.00430 0.01467 0.00001 60 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00001 -0.00002 -0.00001 0.00000 63 3S 0.00000 -0.00006 -0.00612 -0.02038 0.00002 64 3PX 0.00001 0.00009 0.00000 0.00000 0.00001 65 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 66 3PZ -0.00001 -0.00008 0.00010 0.00018 0.00001 67 4S 0.00001 0.00018 0.00055 0.00234 -0.00006 68 4PX 0.00003 0.00051 0.00000 0.00000 -0.00002 69 4PY -0.00053 0.00004 0.00000 0.00000 0.00000 70 4PZ 0.00005 0.00069 0.00005 0.00019 -0.00006 71 5XX 0.00000 -0.00001 0.00217 0.00741 0.00000 72 5YY 0.00000 -0.00004 0.00217 0.00734 0.00001 73 5ZZ 0.00000 0.00002 0.00234 0.00739 0.00001 74 5XY 0.00002 0.00000 0.00000 0.00000 0.00001 75 5XZ 0.00000 0.00007 0.00000 0.00000 0.00000 76 5YZ -0.00003 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.02179 78 2S -0.00003 0.00001 0.00001 0.00000 0.00033 79 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00007 0.00001 0.00003 0.00002 -0.00046 83 3PX -0.00004 -0.00005 0.00001 0.00001 -0.00001 84 3PY 0.00003 0.00000 0.00001 0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 86 4S 0.00078 -0.00017 -0.00009 -0.00005 0.00000 87 4PX 0.00001 0.00015 0.00004 0.00002 0.00003 88 4PY -0.00010 0.00003 0.00004 0.00002 -0.00001 89 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 5XX -0.00008 0.00003 -0.00001 0.00000 0.00017 91 5YY -0.00008 0.00003 0.00000 0.00000 0.00017 92 5ZZ -0.00005 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1.98804 41 2PX 1.98955 42 2PY 1.99119 43 2PZ 1.99030 44 3S 1.41239 45 3PX 1.34173 46 3PY 1.33118 47 3PZ 1.38533 48 4S 0.17485 49 4PX 0.07494 50 4PY 0.27793 51 4PZ 0.17075 52 5XX 0.03821 53 5YY -0.02255 54 5ZZ 0.03289 55 5XY 0.00803 56 5XZ 0.01790 57 5YZ 0.01892 58 4 Cl 1S 1.99864 59 2S 1.98804 60 2PX 1.98955 61 2PY 1.99119 62 2PZ 1.99030 63 3S 1.41239 64 3PX 1.34173 65 3PY 1.33117 66 3PZ 1.38532 67 4S 0.17486 68 4PX 0.07494 69 4PY 0.27794 70 4PZ 0.17074 71 5XX 0.03821 72 5YY -0.02255 73 5ZZ 0.03289 74 5XY 0.00803 75 5XZ 0.01790 76 5YZ 0.01892 77 5 Cl 1S 1.99865 78 2S 1.98850 79 2PX 1.99105 80 2PY 1.99060 81 2PZ 1.99174 82 3S 1.45556 83 3PX 1.21020 84 3PY 1.15986 85 3PZ 1.25469 86 4S 0.55793 87 4PX 0.55433 88 4PY 0.49758 89 4PZ 0.66104 90 5XX -0.01513 91 5YY -0.00948 92 5ZZ -0.02035 93 5XY 0.00408 94 5XZ 0.00060 95 5YZ 0.00084 96 6 Cl 1S 1.99865 97 2S 1.98850 98 2PX 1.99105 99 2PY 1.99060 100 2PZ 1.99174 101 3S 1.45556 102 3PX 1.21012 103 3PY 1.15993 104 3PZ 1.25469 105 4S 0.55792 106 4PX 0.55424 107 4PY 0.49767 108 4PZ 0.66103 109 5XX -0.01512 110 5YY -0.00949 111 5ZZ -0.02035 112 5XY 0.00408 113 5XZ 0.00060 114 5YZ 0.00084 115 7 Br 1S 2.00284 116 2S 2.19059 117 3S 0.73326 118 4S 1.66337 119 5S 1.18701 120 6S 0.73970 121 7PX 1.99706 122 7PY 1.99697 123 7PZ 1.99728 124 8PX 1.99317 125 8PY 1.99275 126 8PZ 1.99369 127 9PX 0.95287 128 9PY 0.90886 129 9PZ 0.99011 130 10PX 0.79549 131 10PY 0.73157 132 10PZ 0.92027 133 11XX 1.05626 134 11YY 1.05608 135 11ZZ 1.05655 136 11XY 1.99045 137 11XZ 1.99079 138 11YZ 1.99070 139 12XX 0.08060 140 12YY 0.09070 141 12ZZ 0.07026 142 12XY 0.01652 143 12XZ 0.01069 144 12YZ 0.01128 145 8 Br 1S 2.00284 146 2S 2.19059 147 3S 0.73326 148 4S 1.66337 149 5S 1.18701 150 6S 0.73972 151 7PX 1.99706 152 7PY 1.99697 153 7PZ 1.99728 154 8PX 1.99317 155 8PY 1.99275 156 8PZ 1.99369 157 9PX 0.95292 158 9PY 0.90882 159 9PZ 0.99011 160 10PX 0.79556 161 10PY 0.73153 162 10PZ 0.92029 163 11XX 1.05626 164 11YY 1.05608 165 11ZZ 1.05655 166 11XY 1.99045 167 11XZ 1.99079 168 11YZ 1.99070 169 12XX 0.08059 170 12YY 0.09071 171 12ZZ 0.07026 172 12XY 0.01652 173 12XZ 0.01069 174 12YZ 0.01128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.226393 -0.397421 0.329691 0.329710 0.390644 0.390668 2 Al -0.397421 12.276577 0.321279 0.321285 -0.015492 -0.015499 3 Cl 0.329691 0.321279 15.871533 -0.197602 -0.026741 -0.026758 4 Cl 0.329710 0.321285 -0.197602 15.871517 -0.026771 -0.026750 5 Cl 0.390644 -0.015492 -0.026741 -0.026771 16.972751 -0.021865 6 Cl 0.390668 -0.015499 -0.026758 -0.026750 -0.021865 16.972713 7 Br -0.020418 0.439985 -0.025596 -0.025583 -0.000217 -0.000052 8 Br -0.020408 0.439960 -0.025604 -0.025612 -0.000052 -0.000217 7 8 1 Al -0.020418 -0.020408 2 Al 0.439985 0.439960 3 Cl -0.025596 -0.025604 4 Cl -0.025583 -0.025612 5 Cl -0.000217 -0.000052 6 Cl -0.000052 -0.000217 7 Br 34.862586 -0.022945 8 Br -0.022945 34.862690 Mulliken charges: 1 1 Al -0.228860 2 Al -0.370674 3 Cl 0.779799 4 Cl 0.779805 5 Cl -0.272257 6 Cl -0.272240 7 Br -0.207760 8 Br -0.207812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.228860 2 Al -0.370674 3 Cl 0.779799 4 Cl 0.779805 5 Cl -0.272257 6 Cl -0.272240 7 Br -0.207760 8 Br -0.207812 Electronic spatial extent (au): = 3908.2026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6268 Y= -0.0005 Z= 0.0005 Tot= 0.6268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.7166 YY= -121.3661 ZZ= -101.2163 XY= -0.0025 XZ= 0.0006 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9502 YY= -3.5997 ZZ= 16.5500 XY= -0.0025 XZ= 0.0006 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -138.2438 YYY= -0.0130 ZZZ= 0.0006 XYY= -45.8692 XXY= -0.0014 XXZ= 0.0010 XZZ= -25.8974 YZZ= -0.0035 YYZ= -0.0003 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2730.5645 YYYY= -1509.3176 ZZZZ= -273.4134 XXXY= -0.0175 XXXZ= -0.0015 YYYX= -0.0289 YYYZ= 0.0195 ZZZX= 0.0014 ZZZY= 0.0177 XXYY= -717.4143 XXZZ= -471.1799 YYZZ= -301.2933 XXYZ= 0.0160 YYXZ= -0.0036 ZZXY= -0.0045 N-N= 1.907405106296D+03 E-N=-2.161237826062D+04 KE= 7.437874482933D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.913400 583.728779 2 O -482.913321 583.708325 3 O -101.638850 136.898396 4 O -101.638842 136.898990 5 O -101.538356 136.907008 6 O -101.538349 136.907012 7 O -61.875710 119.422909 8 O -61.874951 119.461468 9 O -56.392349 117.128062 10 O -56.392283 117.130485 11 O -56.390652 117.135329 12 O -56.390557 117.139953 13 O -56.390506 117.141109 14 O -56.390356 117.147937 15 O -56.148173 79.143223 16 O -56.146925 79.142739 17 O -9.611873 21.484448 18 O -9.611856 21.484267 19 O -9.455345 21.545552 20 O -9.455332 21.545952 21 O -8.584017 27.593895 22 O -8.583770 27.600497 23 O -7.366313 20.460110 24 O -7.366298 20.460837 25 O -7.365889 20.453291 26 O -7.365774 20.472062 27 O -7.359932 20.507757 28 O -7.359879 20.516218 29 O -7.215737 20.540360 30 O -7.215724 20.541649 31 O -7.211281 20.548901 32 O -7.211260 20.552207 33 O -7.211145 20.547222 34 O -7.211129 20.549351 35 O -6.532615 26.132322 36 O -6.532603 26.132962 37 O -6.526391 26.144418 38 O -6.526375 26.147297 39 O -6.526270 26.142622 40 O -6.526257 26.144340 41 O -4.298455 10.674904 42 O -4.296965 10.689003 43 O -2.859049 9.603364 44 O -2.855568 9.677953 45 O -2.854304 9.684904 46 O -2.851122 9.727583 47 O -2.834659 9.773242 48 O -2.833417 9.779935 49 O -2.649012 21.388402 50 O -2.649001 21.388413 51 O -2.647240 21.396289 52 O -2.647229 21.396435 53 O -2.647138 21.395987 54 O -2.647128 21.396173 55 O -2.642163 21.402986 56 O -2.642159 21.402917 57 O -2.642154 21.402976 58 O -2.642149 21.402904 59 O -1.184582 3.613735 60 O -1.028538 3.849497 61 O -0.816509 2.993955 62 O -0.807200 3.098444 63 O -0.768211 3.607842 64 O -0.758863 3.764147 65 O -0.675401 2.838746 66 O -0.666574 3.254383 67 O -0.641385 2.338008 68 O -0.613200 3.175510 69 O -0.524898 2.621757 70 O -0.467658 3.317746 71 O -0.415699 2.182628 72 O -0.382506 2.359914 73 O -0.379413 2.251863 74 O -0.348104 2.456133 75 O -0.341419 2.103538 76 O -0.337354 2.169425 77 O -0.327767 2.268146 78 O -0.318441 2.351449 79 O -0.315817 2.252430 80 O -0.312602 2.296311 81 O -0.303053 2.413962 82 O -0.294268 2.483043 83 V -0.057705 2.328788 84 V -0.003435 2.067520 85 V -0.001114 1.493039 86 V -0.000585 1.165895 87 V 0.020685 1.593422 88 V 0.030989 1.609921 89 V 0.043580 0.963585 90 V 0.047804 0.937503 91 V 0.066613 1.292978 92 V 0.071266 2.036275 93 V 0.104184 1.333346 94 V 0.136926 1.065977 95 V 0.145981 1.013760 96 V 0.155944 1.546689 97 V 0.167472 1.554844 98 V 0.200431 1.649876 99 V 0.225925 1.411090 100 V 0.239766 1.738284 101 V 0.240357 1.993068 102 V 0.254502 1.813648 103 V 0.269703 1.904513 104 V 0.271422 1.399338 105 V 0.334330 1.685045 106 V 0.346118 1.745439 107 V 0.352981 1.683326 108 V 0.366701 2.438270 109 V 0.367900 2.071437 110 V 0.402076 2.343467 111 V 0.415915 2.608839 112 V 0.440483 2.307879 113 V 0.446737 2.258682 114 V 0.459437 2.156650 115 V 0.463413 2.272952 116 V 0.464977 2.175768 117 V 0.481671 2.636860 118 V 0.484196 2.567242 119 V 0.496574 2.496571 120 V 0.499164 3.138567 121 V 0.499300 2.568013 122 V 0.510300 2.481299 123 V 0.529536 2.689806 124 V 0.556827 2.757234 125 V 0.560987 2.742343 126 V 0.570452 3.173747 127 V 0.604290 3.131979 128 V 0.614470 2.905527 129 V 0.623273 2.451206 130 V 0.632668 3.170382 131 V 0.636243 3.350924 132 V 0.642761 2.658511 133 V 0.661453 3.512039 134 V 0.680504 2.689129 135 V 0.699868 2.558416 136 V 0.760722 2.812511 137 V 0.779511 3.082504 138 V 0.792215 2.890241 139 V 0.814330 2.677161 140 V 0.830310 3.044645 141 V 0.831970 2.643226 142 V 0.874289 2.640634 143 V 0.874934 2.639489 144 V 0.881344 3.239543 145 V 0.884302 2.744960 146 V 0.887717 3.150366 147 V 0.943058 2.695544 148 V 0.953575 2.686956 149 V 0.970205 2.936324 150 V 0.970865 3.028458 151 V 1.003626 2.889401 152 V 1.044849 2.962084 153 V 1.084409 3.123274 154 V 1.131157 2.876216 155 V 1.139273 3.018633 156 V 1.159648 3.118896 157 V 1.258449 3.027371 158 V 1.315350 3.082768 159 V 1.463868 4.467702 160 V 1.573406 4.566971 161 V 1.623980 5.924489 162 V 1.722667 5.341312 163 V 1.738651 6.598947 164 V 1.783361 5.686858 165 V 1.939582 6.511047 166 V 1.987843 6.207897 167 V 4.143067 14.880344 168 V 4.266385 14.874214 169 V 4.286895 14.807795 170 V 4.313466 14.863217 171 V 8.754229 33.747227 172 V 8.798568 33.872323 173 V 75.817703 347.749830 174 V 76.579336 350.707580 Total kinetic energy from orbitals= 7.437874482933D+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 -55.46776 2 Al 1 S Cor( 2S) 1.99454 -4.83281 3 Al 1 S Val( 3S) 0.53738 -0.13138 4 Al 1 S Ryd( 4S) 0.00146 0.64125 5 Al 1 S Ryd( 5S) 0.00026 1.89972 6 Al 1 px Cor( 2p) 1.99788 -2.82829 7 Al 1 px Val( 3p) 0.39390 -0.03424 8 Al 1 px Ryd( 4p) 0.00338 0.24922 9 Al 1 py Cor( 2p) 1.99957 -2.82531 10 Al 1 py Val( 3p) 0.47603 -0.04421 11 Al 1 py Ryd( 4p) 0.00395 0.15277 12 Al 1 pz Cor( 2p) 1.99911 -2.82636 13 Al 1 pz Val( 3p) 0.36918 -0.04441 14 Al 1 pz Ryd( 4p) 0.00418 0.21534 15 Al 1 dxy Ryd( 3d) 0.03253 0.53558 16 Al 1 dxz Ryd( 3d) 0.00661 1.03325 17 Al 1 dyz Ryd( 3d) 0.01659 0.46206 18 Al 1 dx2y2 Ryd( 3d) 0.02765 0.81524 19 Al 1 dz2 Ryd( 3d) 0.01464 0.59882 20 Al 2 S Cor( 1S) 2.00000 -55.48595 21 Al 2 S Cor( 2S) 1.99536 -4.82076 22 Al 2 S Val( 3S) 0.57740 -0.16607 23 Al 2 S Ryd( 4S) 0.00194 0.73801 24 Al 2 S Ryd( 5S) 0.00014 1.86960 25 Al 2 px Cor( 2p) 1.99801 -2.82957 26 Al 2 px Val( 3p) 0.41741 -0.05998 27 Al 2 px Ryd( 4p) 0.00539 0.26216 28 Al 2 py Cor( 2p) 1.99960 -2.82672 29 Al 2 py Val( 3p) 0.50681 -0.06989 30 Al 2 py Ryd( 4p) 0.00627 0.14240 31 Al 2 pz Cor( 2p) 1.99916 -2.82743 32 Al 2 pz Val( 3p) 0.37541 -0.05627 33 Al 2 pz Ryd( 4p) 0.00593 0.24295 34 Al 2 dxy Ryd( 3d) 0.03086 0.51320 35 Al 2 dxz Ryd( 3d) 0.00601 1.02025 36 Al 2 dyz Ryd( 3d) 0.01678 0.45947 37 Al 2 dx2y2 Ryd( 3d) 0.02589 0.77366 38 Al 2 dz2 Ryd( 3d) 0.01389 0.58579 39 Cl 3 S Cor( 1S) 2.00000 -100.15262 40 Cl 3 S Cor( 2S) 1.99914 -10.35498 41 Cl 3 S Val( 3S) 1.64153 -1.43332 42 Cl 3 S Ryd( 4S) 0.00091 1.08218 43 Cl 3 S Ryd( 5S) 0.00006 4.08980 44 Cl 3 px Cor( 2p) 1.99967 -7.34205 45 Cl 3 px Val( 3p) 1.72733 -0.58304 46 Cl 3 px Ryd( 4p) 0.00071 0.65973 47 Cl 3 py Cor( 2p) 1.99975 -7.33884 48 Cl 3 py Val( 3p) 1.79580 -0.52042 49 Cl 3 py Ryd( 4p) 0.00155 0.50420 50 Cl 3 pz Cor( 2p) 1.99947 -7.34262 51 Cl 3 pz Val( 3p) 1.88528 -0.61336 52 Cl 3 pz Ryd( 4p) 0.00325 0.54808 53 Cl 3 dxy Ryd( 3d) 0.00308 0.81507 54 Cl 3 dxz Ryd( 3d) 0.02107 0.83633 55 Cl 3 dyz Ryd( 3d) 0.01693 0.77436 56 Cl 3 dx2y2 Ryd( 3d) 0.00560 0.72378 57 Cl 3 dz2 Ryd( 3d) 0.02399 0.79617 58 Cl 4 S Cor( 1S) 2.00000 -100.15264 59 Cl 4 S Cor( 2S) 1.99914 -10.35496 60 Cl 4 S Val( 3S) 1.64154 -1.43331 61 Cl 4 S Ryd( 4S) 0.00091 1.08217 62 Cl 4 S Ryd( 5S) 0.00006 4.08981 63 Cl 4 px Cor( 2p) 1.99967 -7.34204 64 Cl 4 px Val( 3p) 1.72733 -0.58302 65 Cl 4 px Ryd( 4p) 0.00071 0.65972 66 Cl 4 py Cor( 2p) 1.99975 -7.33883 67 Cl 4 py Val( 3p) 1.79581 -0.52041 68 Cl 4 py Ryd( 4p) 0.00155 0.50422 69 Cl 4 pz Cor( 2p) 1.99947 -7.34261 70 Cl 4 pz Val( 3p) 1.88527 -0.61335 71 Cl 4 pz Ryd( 4p) 0.00325 0.54807 72 Cl 4 dxy Ryd( 3d) 0.00308 0.81507 73 Cl 4 dxz Ryd( 3d) 0.02107 0.83635 74 Cl 4 dyz Ryd( 3d) 0.01693 0.77437 75 Cl 4 dx2y2 Ryd( 3d) 0.00560 0.72379 76 Cl 4 dz2 Ryd( 3d) 0.02399 0.79618 77 Cl 5 S Cor( 1S) 2.00000 -100.56788 78 Cl 5 S Cor( 2S) 1.99987 -10.18560 79 Cl 5 S Val( 3S) 1.92165 -0.98848 80 Cl 5 S Ryd( 4S) 0.00028 0.72702 81 Cl 5 S Ryd( 5S) 0.00001 4.24063 82 Cl 5 px Cor( 2p) 1.99998 -7.20875 83 Cl 5 px Val( 3p) 1.86269 -0.32668 84 Cl 5 px Ryd( 4p) 0.00063 0.56125 85 Cl 5 py Cor( 2p) 1.99997 -7.20997 86 Cl 5 py Val( 3p) 1.76492 -0.32673 87 Cl 5 py Ryd( 4p) 0.00076 0.52273 88 Cl 5 pz Cor( 2p) 1.99999 -7.20747 89 Cl 5 pz Val( 3p) 1.94973 -0.32641 90 Cl 5 pz Ryd( 4p) 0.00029 0.51778 91 Cl 5 dxy Ryd( 3d) 0.00191 0.99293 92 Cl 5 dxz Ryd( 3d) 0.00038 0.87968 93 Cl 5 dyz Ryd( 3d) 0.00056 0.88720 94 Cl 5 dx2y2 Ryd( 3d) 0.00112 0.91048 95 Cl 5 dz2 Ryd( 3d) 0.00066 0.91770 96 Cl 6 S Cor( 1S) 2.00000 -100.56788 97 Cl 6 S Cor( 2S) 1.99987 -10.18560 98 Cl 6 S Val( 3S) 1.92165 -0.98849 99 Cl 6 S Ryd( 4S) 0.00028 0.72705 100 Cl 6 S Ryd( 5S) 0.00001 4.24062 101 Cl 6 px Cor( 2p) 1.99998 -7.20875 102 Cl 6 px Val( 3p) 1.86256 -0.32669 103 Cl 6 px Ryd( 4p) 0.00063 0.56122 104 Cl 6 py Cor( 2p) 1.99997 -7.20998 105 Cl 6 py Val( 3p) 1.76502 -0.32673 106 Cl 6 py Ryd( 4p) 0.00076 0.52273 107 Cl 6 pz Cor( 2p) 1.99999 -7.20748 108 Cl 6 pz Val( 3p) 1.94973 -0.32642 109 Cl 6 pz Ryd( 4p) 0.00029 0.51778 110 Cl 6 dxy Ryd( 3d) 0.00191 0.99299 111 Cl 6 dxz Ryd( 3d) 0.00038 0.87968 112 Cl 6 dyz Ryd( 3d) 0.00056 0.88719 113 Cl 6 dx2y2 Ryd( 3d) 0.00112 0.91041 114 Cl 6 dz2 Ryd( 3d) 0.00066 0.91769 115 Br 7 S Cor( 1S) 2.00000 -476.56029 116 Br 7 S Cor( 2S) 1.99994 -57.86192 117 Br 7 S Cor( 3S) 1.99981 -18.63549 118 Br 7 S Val( 4S) 1.92086 -1.01188 119 Br 7 S Ryd( 5S) 0.00051 3.96473 120 Br 7 S Ryd( 6S) 0.00015 16.65287 121 Br 7 S Ryd( 8S) 0.00000 41.91166 122 Br 7 S Ryd( 7S) 0.00000 23.97117 123 Br 7 px Cor( 2p) 1.99999 -54.61310 124 Br 7 px Cor( 3p) 1.99997 -8.30095 125 Br 7 px Val( 4p) 1.84147 -0.30314 126 Br 7 px Ryd( 5p) 0.00041 0.74284 127 Br 7 py Cor( 2p) 1.99999 -54.61373 128 Br 7 py Cor( 3p) 1.99995 -8.30243 129 Br 7 py Val( 4p) 1.72721 -0.30216 130 Br 7 py Ryd( 5p) 0.00047 0.76057 131 Br 7 pz Cor( 2p) 2.00000 -54.61239 132 Br 7 pz Cor( 3p) 1.99999 -8.29929 133 Br 7 pz Val( 4p) 1.94109 -0.30312 134 Br 7 pz Ryd( 5p) 0.00020 0.56279 135 Br 7 dxy Cor( 3d) 1.99994 -2.64713 136 Br 7 dxy Ryd( 4d) 0.00216 0.67453 137 Br 7 dxz Cor( 3d) 1.99999 -2.64394 138 Br 7 dxz Ryd( 4d) 0.00087 0.49385 139 Br 7 dyz Cor( 3d) 1.99999 -2.64544 140 Br 7 dyz Ryd( 4d) 0.00120 0.51381 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.64712 142 Br 7 dx2y2 Ryd( 4d) 0.00210 0.56721 143 Br 7 dz2 Cor( 3d) 1.99998 -2.64388 144 Br 7 dz2 Ryd( 4d) 0.00069 0.54699 145 Br 8 S Cor( 1S) 2.00000 -476.56028 146 Br 8 S Cor( 2S) 1.99994 -57.86003 147 Br 8 S Cor( 3S) 1.99981 -18.63734 148 Br 8 S Val( 4S) 1.92086 -1.01188 149 Br 8 S Ryd( 5S) 0.00051 3.96501 150 Br 8 S Ryd( 6S) 0.00015 16.64717 151 Br 8 S Ryd( 8S) 0.00000 41.91848 152 Br 8 S Ryd( 7S) 0.00000 23.96953 153 Br 8 px Cor( 2p) 1.99999 -54.61345 154 Br 8 px Cor( 3p) 1.99997 -8.30057 155 Br 8 px Val( 4p) 1.84158 -0.30313 156 Br 8 px Ryd( 5p) 0.00041 0.74280 157 Br 8 py Cor( 2p) 1.99999 -54.61408 158 Br 8 py Cor( 3p) 1.99995 -8.30206 159 Br 8 py Val( 4p) 1.72714 -0.30215 160 Br 8 py Ryd( 5p) 0.00047 0.76063 161 Br 8 pz Cor( 2p) 2.00000 -54.61274 162 Br 8 pz Cor( 3p) 1.99999 -8.29892 163 Br 8 pz Val( 4p) 1.94110 -0.30311 164 Br 8 pz Ryd( 5p) 0.00020 0.56279 165 Br 8 dxy Cor( 3d) 1.99994 -2.64712 166 Br 8 dxy Ryd( 4d) 0.00216 0.67449 167 Br 8 dxz Cor( 3d) 1.99999 -2.64392 168 Br 8 dxz Ryd( 4d) 0.00087 0.49386 169 Br 8 dyz Cor( 3d) 1.99999 -2.64543 170 Br 8 dyz Ryd( 4d) 0.00120 0.51383 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.64711 172 Br 8 dx2y2 Ryd( 4d) 0.00210 0.56728 173 Br 8 dz2 Cor( 3d) 1.99998 -2.64387 174 Br 8 dz2 Ryd( 4d) 0.00069 0.54699 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Al 1 2 low occupancy (<1.9990e) core orbitals found on Al 2 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.12117 9.99110 1.77649 0.11124 11.87883 Al 2 1.01774 9.99213 1.87704 0.11309 11.98226 Cl 3 -0.12513 9.99803 7.04995 0.07715 17.12513 Cl 4 -0.12513 9.99803 7.04995 0.07715 17.12513 Cl 5 -0.50541 9.99982 7.49898 0.00661 17.50541 Cl 6 -0.50539 9.99982 7.49896 0.00661 17.50539 Br 7 -0.43891 27.99952 7.43062 0.00877 35.43891 Br 8 -0.43896 27.99952 7.43068 0.00877 35.43896 ======================================================================= * Total * 0.00000 115.97795 47.61267 0.40938 164.00000 Natural Population -------------------------------------------------------- Core 115.97795 ( 99.9810% of 116) Valence 47.61267 ( 99.1931% of 48) Natural Minimal Basis 163.59062 ( 99.7504% of 164) Natural Rydberg Basis 0.40938 ( 0.2496% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.54)3p( 1.24)3d( 0.10)4p( 0.01) Al 2 [core]3S( 0.58)3p( 1.30)3d( 0.09)4p( 0.02) Cl 3 [core]3S( 1.64)3p( 5.41)3d( 0.07)4p( 0.01) Cl 4 [core]3S( 1.64)3p( 5.41)3d( 0.07)4p( 0.01) Cl 5 [core]3S( 1.92)3p( 5.58) Cl 6 [core]3S( 1.92)3p( 5.58) Br 7 [core]4S( 1.92)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.92)4p( 5.51)4d( 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) 1.90 162.71160 1.28840 58 10 0 14 2 4 0.11 2(2) 1.90 162.71160 1.28840 58 10 0 14 2 4 0.11 3(1) 1.80 162.80183 1.19817 58 8 0 16 0 6 0.11 4(2) 1.80 162.80183 1.19817 58 8 0 16 0 6 0.11 5(1) 1.70 162.05799 1.94201 58 6 0 18 0 8 0.69 6(2) 1.70 162.11594 1.88406 58 6 0 18 0 8 0.67 7(3) 1.70 162.05799 1.94201 58 6 0 18 0 8 0.69 8(4) 1.70 162.11594 1.88406 58 6 0 18 0 8 0.67 9(1) 1.60 160.91957 3.08043 58 2 0 22 0 8 0.73 10(2) 1.60 160.91957 3.08043 58 2 0 22 0 8 0.73 11(1) 1.50 160.07046 3.92954 58 0 0 24 0 8 0.80 12(2) 1.50 160.07046 3.92954 58 0 0 24 0 8 0.80 13(1) 1.80 162.80183 1.19817 58 8 0 16 0 6 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Al 1 2 low occupancy (<1.9990e) core orbitals found on Al 2 -------------------------------------------------------- Core 115.97828 ( 99.981% of 116) Valence Lewis 46.82355 ( 97.549% of 48) ================== ============================ Total Lewis 162.80183 ( 99.269% of 164) ----------------------------------------------------- Valence non-Lewis 0.89406 ( 0.545% of 164) Rydberg non-Lewis 0.30411 ( 0.185% of 164) ================== ============================ Total non-Lewis 1.19817 ( 0.731% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96895) BD ( 1)Al 1 -Cl 3 ( 15.77%) 0.3971*Al 1 s( 28.45%)p 2.45( 69.80%)d 0.06( 1.75%) -0.0001 -0.0007 0.5333 0.0049 0.0102 -0.0007 -0.4513 -0.0289 0.0000 0.0000 0.0000 0.0007 0.7021 -0.0247 0.0000 -0.0805 0.0000 0.0936 0.0476 ( 84.23%) 0.9178*Cl 3 s( 43.04%)p 1.31( 56.17%)d 0.02( 0.78%) 0.0000 -0.0006 0.6561 -0.0045 0.0005 0.0001 0.7083 -0.0136 0.0000 0.0001 0.0000 0.0000 -0.2446 0.0086 0.0000 -0.0762 0.0000 0.0344 0.0286 2. (1.96894) BD ( 1)Al 1 -Cl 4 ( 15.77%) 0.3971*Al 1 s( 28.45%)p 2.45( 69.80%)d 0.06( 1.75%) -0.0001 -0.0007 0.5333 0.0049 0.0102 -0.0007 -0.4512 -0.0289 0.0000 -0.0002 0.0000 -0.0007 -0.7021 0.0247 0.0000 0.0805 0.0000 0.0936 0.0476 ( 84.23%) 0.9178*Cl 4 s( 43.04%)p 1.31( 56.18%)d 0.02( 0.78%) 0.0000 -0.0006 0.6560 -0.0045 0.0005 0.0001 0.7082 -0.0136 0.0000 0.0000 0.0000 0.0000 0.2448 -0.0086 0.0000 0.0762 0.0000 0.0344 0.0287 3. (1.97925) BD ( 1)Al 1 -Cl 5 ( 19.92%) 0.4463*Al 1 s( 21.42%)p 3.58( 76.70%)d 0.09( 1.88%) 0.0000 -0.0014 0.4628 -0.0032 -0.0066 0.0006 0.5262 -0.0158 -0.0001 0.6997 -0.0163 0.0000 -0.0001 0.0000 0.1015 0.0000 -0.0001 -0.0788 -0.0478 ( 80.08%) 0.8949*Cl 5 s( 19.03%)p 4.25( 80.81%)d 0.01( 0.16%) 0.0000 0.0000 0.4362 0.0007 -0.0018 0.0000 -0.5065 0.0136 0.0000 -0.7423 0.0192 0.0000 0.0003 0.0000 0.0332 0.0000 0.0000 -0.0100 -0.0196 4. (1.97924) BD ( 1)Al 1 -Cl 6 ( 19.92%) 0.4463*Al 1 s( 21.42%)p 3.58( 76.70%)d 0.09( 1.88%) 0.0000 -0.0014 0.4628 -0.0032 -0.0066 0.0006 0.5265 -0.0158 0.0001 -0.6995 0.0163 0.0000 0.0001 0.0000 -0.1016 0.0000 0.0000 -0.0787 -0.0478 ( 80.08%) 0.8949*Cl 6 s( 19.03%)p 4.25( 80.81%)d 0.01( 0.16%) 0.0000 0.0000 0.4362 0.0007 -0.0018 0.0000 -0.5068 0.0136 0.0000 0.7421 -0.0192 0.0000 -0.0001 0.0000 -0.0332 0.0000 0.0000 -0.0100 -0.0196 5. (1.96994) BD ( 1)Al 2 -Cl 3 ( 15.30%) 0.3912*Al 2 s( 28.65%)p 2.44( 69.82%)d 0.05( 1.53%) 0.0001 0.0003 -0.5351 0.0078 -0.0077 -0.0006 -0.4507 -0.0262 0.0000 0.0000 0.0000 -0.0005 -0.7028 0.0228 0.0000 -0.0748 0.0000 -0.0849 -0.0500 ( 84.70%) 0.9203*Cl 3 s( 46.22%)p 1.15( 53.00%)d 0.02( 0.77%) 0.0000 0.0006 -0.6798 0.0050 -0.0006 0.0001 0.6969 -0.0133 0.0000 -0.0001 0.0000 0.0000 0.2102 -0.0081 0.0000 -0.0759 0.0000 -0.0357 -0.0266 6. (1.96995) BD ( 1)Al 2 -Cl 4 ( 15.30%) 0.3912*Al 2 s( 28.65%)p 2.44( 69.82%)d 0.05( 1.53%) 0.0001 0.0003 -0.5351 0.0078 -0.0077 -0.0006 -0.4507 -0.0262 0.0000 0.0000 0.0000 0.0005 0.7027 -0.0228 0.0000 0.0748 0.0000 -0.0849 -0.0500 ( 84.70%) 0.9203*Cl 4 s( 46.22%)p 1.15( 53.00%)d 0.02( 0.77%) 0.0000 0.0006 -0.6799 0.0050 -0.0006 0.0001 0.6969 -0.0133 0.0000 -0.0002 0.0000 0.0000 -0.2101 0.0081 0.0000 0.0759 0.0000 -0.0357 -0.0266 7. (1.97392) BD ( 1)Al 2 -Br 7 ( 22.43%) 0.4736*Al 2 s( 21.22%)p 3.63( 77.13%)d 0.08( 1.66%) 0.0000 -0.0012 0.4606 0.0047 -0.0046 -0.0006 -0.5282 0.0237 -0.0002 0.7007 -0.0273 0.0000 0.0000 0.0000 -0.0908 0.0000 0.0000 -0.0793 -0.0450 ( 77.57%) 0.8807*Br 7 s( 16.86%)p 4.92( 82.97%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4105 0.0039 -0.0060 -0.0006 -0.0002 0.0000 -0.0001 0.5112 0.0111 0.0000 0.0001 -0.7536 -0.0155 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 -0.0201 8. (1.97392) BD ( 1)Al 2 -Br 8 ( 22.43%) 0.4736*Al 2 s( 21.22%)p 3.64( 77.13%)d 0.08( 1.66%) 0.0000 -0.0012 0.4606 0.0047 -0.0046 -0.0006 -0.5281 0.0237 0.0002 -0.7007 0.0273 0.0000 0.0000 0.0000 0.0908 0.0000 0.0000 -0.0793 -0.0450 ( 77.57%) 0.8807*Br 8 s( 16.86%)p 4.92( 82.97%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4105 0.0039 -0.0060 -0.0006 -0.0002 0.0000 -0.0001 0.5110 0.0111 0.0000 -0.0001 0.7538 0.0155 0.0000 0.0000 0.0001 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0000 -0.0201 9. (2.00000) 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. (1.99466) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0020 0.0000 0.0000 0.0000 0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 11. (1.99791) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 12. (1.99958) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99914) CR ( 5)Al 1 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 1.0000 -0.0009 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 0.0001 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. (1.99549) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0014 0.0000 0.0000 0.0000 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 16. (1.99803) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 17. (1.99961) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99918) 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 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99913) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 21. (1.99967) CR ( 3)Cl 3 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 22. (1.99975) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 23. (1.99947) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99913) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 26. (1.99967) CR ( 3)Cl 4 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 27. (1.99975) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 28. (1.99947) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99987) 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 31. (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 32. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 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 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99987) 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 36. (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 37. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (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 39. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99994) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99981) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -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 43. (1.99997) CR ( 5)Br 7 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 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 44. (1.99999) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 45. (1.99995) CR ( 7)Br 7 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 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 46. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 47. (1.99999) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 48. (1.99994) CR (10)Br 7 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99999) CR (11)Br 7 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99999) CR (12)Br 7 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99998) CR (13)Br 7 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 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99998) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99994) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99981) CR ( 3)Br 8 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -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 57. (1.99997) CR ( 5)Br 8 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 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 58. (1.99999) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 59. (1.99995) CR ( 7)Br 8 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 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 60. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99999) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 62. (1.99994) CR (10)Br 8 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99999) CR (11)Br 8 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99999) CR (12)Br 8 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99998) CR (13)Br 8 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99998) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.93482) LP ( 1)Cl 3 s( 10.51%)p 8.46( 88.96%)d 0.05( 0.53%) 0.0000 0.0005 0.3239 0.0142 -0.0015 0.0000 0.0283 -0.0005 0.0000 0.0000 0.0000 0.0006 0.9427 0.0107 0.0000 -0.0033 0.0000 -0.0051 -0.0723 68. (1.81038) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.9960 -0.0107 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0891 0.0000 0.0000 69. (1.93482) LP ( 1)Cl 4 s( 10.52%)p 8.46( 88.96%)d 0.05( 0.53%) 0.0000 0.0005 0.3240 0.0142 -0.0015 0.0000 0.0285 -0.0005 0.0000 0.0000 0.0000 -0.0006 -0.9427 -0.0107 0.0000 0.0033 0.0000 -0.0051 -0.0723 70. (1.81038) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0010 -0.9960 -0.0107 0.0000 0.0001 0.0000 0.0005 0.0000 -0.0891 0.0000 0.0000 71. (1.99505) LP ( 1)Cl 5 s( 80.96%)p 0.24( 19.03%)d 0.00( 0.01%) 0.0000 -0.0001 0.8998 -0.0004 0.0007 0.0001 0.2423 -0.0046 0.0001 0.3627 -0.0058 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0021 0.0042 72. (1.95085) LP ( 2)Cl 5 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 0.0044 0.0000 0.0000 -0.0027 0.0000 0.0000 0.9997 0.0111 0.0000 -0.0135 -0.0163 -0.0001 0.0000 73. (1.94959) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0039 0.0048 -0.0004 0.0000 -0.8269 -0.0077 0.0000 0.5618 0.0040 0.0000 0.0051 0.0001 0.0052 -0.0001 -0.0001 0.0209 -0.0012 74. (1.99505) LP ( 1)Cl 6 s( 80.96%)p 0.24( 19.03%)d 0.00( 0.01%) 0.0000 -0.0001 0.8998 -0.0004 0.0007 0.0001 0.2424 -0.0046 -0.0001 -0.3627 0.0058 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0021 0.0042 75. (1.95085) 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 -0.0039 0.0000 0.0000 -0.0025 0.0000 0.0000 0.9997 0.0111 0.0000 -0.0135 0.0163 0.0001 0.0000 76. (1.94959) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0039 0.0048 -0.0004 0.0000 -0.8266 -0.0077 0.0000 -0.5622 -0.0040 0.0000 -0.0046 -0.0001 -0.0052 0.0001 -0.0001 0.0209 -0.0012 77. (1.99420) LP ( 1)Br 7 s( 83.13%)p 0.20( 16.87%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.9118 -0.0016 0.0020 0.0002 0.0001 0.0000 0.0001 -0.2319 -0.0030 0.0000 -0.0001 0.3389 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0030 78. (1.94326) LP ( 2)Br 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000 0.0011 0.0000 0.0001 0.0000 0.9994 -0.0088 0.0000 0.0000 -0.0001 0.0209 0.0002 -0.0245 0.0000 0.0001 0.0000 0.0000 79. (1.94159) LP ( 3)Br 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0001 0.0015 0.0069 -0.0003 0.0002 0.0000 0.0001 0.0000 0.8267 -0.0058 0.0000 0.0000 0.5616 -0.0024 0.0000 0.0000 -0.0021 0.0000 0.0001 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0304 0.0000 -0.0023 80. (1.99420) LP ( 1)Br 8 s( 83.13%)p 0.20( 16.87%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.9117 -0.0016 0.0020 0.0002 0.0001 0.0000 0.0001 -0.2319 -0.0030 0.0000 0.0001 -0.3390 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0030 81. (1.94327) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0015 0.0000 0.0001 0.0000 0.9994 -0.0088 0.0000 0.0000 -0.0001 0.0209 -0.0002 0.0245 0.0000 -0.0001 0.0000 0.0000 82. (1.94160) LP ( 3)Br 8 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0001 0.0016 0.0069 -0.0003 0.0002 0.0000 0.0001 0.0000 0.8269 -0.0058 0.0000 0.0000 -0.5614 0.0024 0.0000 0.0000 0.0027 0.0000 -0.0001 0.0066 0.0000 0.0001 0.0000 0.0001 -0.0002 0.0304 0.0000 -0.0023 83. (0.04674) RY*( 1)Al 1 s( 0.00%)p 1.00( 2.83%)d34.32( 97.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1409 0.0919 0.0000 0.0000 0.0000 0.9857 -0.0001 -0.0001 -0.0003 0.0000 84. (0.02889) RY*( 2)Al 1 s( 1.38%)p 2.91( 4.02%)d68.55( 94.60%) 0.0000 0.0000 0.0144 0.1103 -0.0378 0.0000 -0.1136 -0.1652 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0003 -0.0002 -0.0001 -0.8864 0.4005 85. (0.01659) RY*( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 -0.0001 1.0000 0.0003 0.0011 86. (0.01575) RY*( 4)Al 1 s( 2.01%)p 2.49( 5.01%)d46.25( 92.98%) 0.0000 0.0000 0.0083 0.1217 -0.0723 0.0000 -0.1453 -0.1702 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0012 -0.3391 -0.9027 87. (0.01248) RY*( 5)Al 1 s( 0.00%)p 1.00( 39.41%)d 1.54( 60.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.1110 0.6179 0.0001 0.7784 0.0000 -0.0002 0.0001 88. (0.00312) RY*( 6)Al 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0359 0.9955 0.0000 0.0000 -0.0002 -0.0877 0.0000 -0.0001 -0.0001 -0.0001 89. (0.00142) RY*( 7)Al 1 s( 48.97%)p 0.90( 44.18%)d 0.14( 6.85%) 0.0000 0.0000 -0.0399 0.6837 0.1436 0.0000 0.0666 -0.6614 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.2401 0.1041 90. (0.00051) RY*( 8)Al 1 s( 0.00%)p 1.00( 61.89%)d 0.62( 38.11%) 0.0000 0.0000 0.0000 0.0005 0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0431 -0.7855 0.0001 0.6173 0.0001 -0.0001 0.0000 91. (0.00034) RY*( 9)Al 1 s( 55.47%)p 0.78( 43.51%)d 0.02( 1.02%) 0.0000 0.0000 0.0293 0.5821 0.4637 0.0000 -0.0142 0.6595 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0000 -0.0005 0.0000 -0.0892 -0.0470 92. (0.00011) RY*(10)Al 1 s( 92.43%)p 0.07( 6.92%)d 0.01( 0.65%) 0.0000 0.0000 -0.0132 -0.4083 0.8703 0.0000 -0.0019 -0.2631 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0621 -0.0516 93. (0.04291) RY*( 1)Al 2 s( 0.00%)p 1.00( 2.40%)d40.73( 97.60%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.1245 -0.0920 0.0000 0.0000 0.0000 0.9879 0.0000 -0.0001 0.0000 0.0001 94. (0.02899) RY*( 2)Al 2 s( 3.08%)p 2.83( 8.70%)d28.66( 88.22%) 0.0000 0.0000 0.0003 0.1743 -0.0198 0.0000 0.1231 0.2680 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0001 -0.8927 0.2922 95. (0.01678) 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 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0001 0.0002 1.0000 0.0000 -0.0004 96. (0.01635) RY*( 4)Al 2 s( 3.59%)p 1.87( 6.72%)d24.96( 89.69%) 0.0000 0.0000 0.0045 0.1867 -0.0326 0.0000 0.1225 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001 -0.0004 -0.1815 -0.9295 97. (0.01444) RY*( 5)Al 2 s( 0.00%)p 1.00( 49.40%)d 1.02( 50.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0982 -0.6959 0.0000 0.7113 -0.0002 -0.0001 0.0002 98. (0.00498) RY*( 6)Al 2 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0500 0.9950 0.0000 0.0000 0.0001 0.0864 0.0000 0.0000 0.0000 0.0000 99. (0.00104) RY*( 7)Al 2 s( 39.34%)p 1.11( 43.65%)d 0.43( 17.02%) 0.0000 0.0000 -0.0403 0.5993 0.1805 0.0000 -0.0731 0.6566 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0000 0.3637 0.1945 100. (0.00052) RY*( 8)Al 2 s( 56.61%)p 0.76( 43.16%)d 0.00( 0.23%) 0.0000 0.0000 0.0367 0.7515 0.0046 0.0000 0.0164 -0.6568 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0480 0.0010 101. (0.00031) RY*( 9)Al 2 s( 0.00%)p 1.00( 51.72%)d 0.93( 48.28%) 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0507 -0.7174 0.0000 -0.6948 0.0000 0.0000 -0.0001 102. (0.00009) RY*(10)Al 2 s( 97.65%)p 0.01( 1.10%)d 0.01( 1.24%) 103. (0.01446) RY*( 1)Cl 3 s( 1.98%)p 9.62( 19.01%)d39.97( 79.01%) 0.0000 0.0000 -0.0114 0.1400 -0.0066 0.0000 0.0010 0.0034 0.0000 0.0000 0.0001 0.0000 0.0634 0.4314 0.0000 0.0111 0.0000 -0.1470 0.8766 104. (0.00373) RY*( 2)Cl 3 s( 0.00%)p 1.00( 32.85%)d 2.04( 67.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0669 0.5692 0.0000 0.0000 -0.0001 -0.0730 -0.0001 0.8162 0.0000 -0.0001 105. (0.00307) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.0247 0.0000 0.0000 0.0000 0.9971 -0.0001 0.0714 -0.0003 0.0000 106. (0.00135) RY*( 4)Cl 3 s( 1.14%)p 0.23( 0.26%)d86.63( 98.60%) 0.0000 0.0000 -0.0463 -0.0056 0.0959 0.0000 0.0166 0.0335 0.0000 0.0000 0.0001 0.0000 0.0331 0.0108 0.0003 0.1407 -0.0001 0.9708 0.1542 107. (0.00059) RY*( 5)Cl 3 s( 1.41%)p 1.49( 2.11%)d68.36( 96.48%) 0.0000 0.0000 0.0060 0.1154 0.0274 0.0000 0.1063 0.0814 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0549 0.0000 0.9697 0.0001 -0.1345 -0.0796 108. (0.00021) RY*( 6)Cl 3 s( 94.82%)p 0.02( 1.43%)d 0.04( 3.75%) 0.0000 0.0000 0.0024 0.9147 0.3341 0.0000 -0.0157 -0.1114 0.0000 -0.0001 0.0015 0.0000 -0.0260 0.0305 0.0000 -0.1192 -0.0010 0.0184 -0.1516 109. (0.00019) RY*( 7)Cl 3 s( 0.00%)p 1.00( 67.88%)d 0.47( 32.12%) 0.0000 0.0000 0.0000 0.0017 0.0006 0.0000 0.0000 0.0000 0.0000 0.0595 -0.8218 0.0000 0.0000 -0.0001 -0.0206 -0.0003 0.5664 0.0002 -0.0002 110. (0.00010) RY*( 8)Cl 3 s( 2.01%)p46.89( 94.32%)d 1.83( 3.67%) 0.0000 0.0000 0.0064 0.1115 0.0875 0.0000 0.0105 0.8785 0.0000 0.0000 0.0002 0.0000 0.0140 -0.4138 0.0000 -0.0602 -0.0002 -0.0530 0.1740 111. (0.00007) RY*( 9)Cl 3 s( 0.31%)p99.99( 84.23%)d50.02( 15.46%) 112. (0.00002) RY*(10)Cl 3 s( 98.55%)p 0.01( 0.51%)d 0.01( 0.94%) 113. (0.01446) RY*( 1)Cl 4 s( 1.98%)p 9.62( 19.01%)d39.97( 79.01%) 0.0000 0.0000 -0.0114 0.1400 -0.0066 0.0000 0.0010 0.0034 0.0000 0.0000 0.0001 0.0000 -0.0634 -0.4314 -0.0001 -0.0113 0.0000 -0.1470 0.8766 114. (0.00373) RY*( 2)Cl 4 s( 0.00%)p 1.00( 32.85%)d 2.04( 67.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0669 -0.5692 0.0000 0.0000 0.0000 0.0726 0.0000 0.8162 -0.0001 0.0000 115. (0.00307) RY*( 3)Cl 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.0246 0.0000 0.0000 0.0000 0.9972 0.0000 -0.0710 -0.0003 0.0000 116. (0.00135) RY*( 4)Cl 4 s( 1.14%)p 0.23( 0.26%)d86.64( 98.60%) 0.0000 0.0000 -0.0463 -0.0056 0.0959 0.0000 0.0166 0.0335 0.0000 0.0000 0.0001 0.0000 -0.0331 -0.0108 0.0003 -0.1408 0.0001 0.9708 0.1541 117. (0.00059) RY*( 5)Cl 4 s( 1.41%)p 1.50( 2.11%)d68.44( 96.48%) 0.0000 0.0000 0.0060 0.1154 0.0273 0.0000 0.1063 0.0814 0.0000 0.0000 0.0002 0.0000 0.0110 -0.0550 -0.0001 -0.9697 0.0002 -0.1346 -0.0799 118. (0.00021) RY*( 6)Cl 4 s( 94.81%)p 0.02( 1.44%)d 0.04( 3.75%) 0.0000 0.0000 0.0024 0.9146 0.3340 0.0000 -0.0157 -0.1119 0.0000 0.0000 0.0000 0.0000 0.0260 -0.0306 0.0000 0.1191 0.0000 0.0184 -0.1516 119. (0.00019) RY*( 7)Cl 4 s( 0.00%)p 1.00( 67.88%)d 0.47( 32.12%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0013 0.0000 -0.0595 0.8217 0.0000 0.0000 0.0002 0.0204 0.0004 0.5664 -0.0002 0.0000 120. (0.00010) RY*( 8)Cl 4 s( 2.03%)p46.55( 94.29%)d 1.82( 3.68%) 0.0000 0.0000 0.0064 0.1121 0.0875 0.0000 0.0105 0.8779 0.0000 0.0001 -0.0011 0.0000 -0.0140 0.4146 0.0000 0.0600 -0.0007 -0.0530 0.1743 121. (0.00007) RY*( 9)Cl 4 s( 0.31%)p99.99( 84.24%)d50.27( 15.45%) 122. (0.00002) RY*(10)Cl 4 s( 98.55%)p 0.01( 0.51%)d 0.01( 0.94%) 123. (0.00037) RY*( 1)Cl 5 s( 39.99%)p 1.04( 41.59%)d 0.46( 18.41%) 0.0000 0.0000 0.0056 0.6293 0.0620 0.0000 -0.0065 -0.4933 0.0000 -0.0290 -0.4144 0.0000 0.0000 0.0001 -0.1564 -0.0001 0.0001 0.3284 0.2276 124. (0.00024) RY*( 2)Cl 5 s( 30.21%)p 1.72( 51.89%)d 0.59( 17.90%) 0.0000 0.0000 -0.0034 0.5475 -0.0482 0.0000 0.0156 0.7149 0.0000 0.0128 0.0864 0.0000 0.0000 0.0004 0.2680 0.0000 0.0002 0.3199 -0.0693 125. (0.00008) RY*( 3)Cl 5 s( 0.00%)p 1.00( 42.43%)d 1.36( 57.57%) 126. (0.00007) RY*( 4)Cl 5 s( 3.05%)p14.57( 44.37%)d17.26( 52.58%) 127. (0.00006) RY*( 5)Cl 5 s( 27.02%)p 1.62( 43.74%)d 1.08( 29.24%) 128. (0.00001) RY*( 6)Cl 5 s( 0.00%)p 1.00( 11.64%)d 7.59( 88.36%) 129. (0.00002) RY*( 7)Cl 5 s( 0.00%)p 1.00( 45.98%)d 1.17( 54.02%) 130. (0.00002) RY*( 8)Cl 5 s( 13.77%)p 0.86( 11.81%)d 5.41( 74.43%) 131. (0.00000) RY*( 9)Cl 5 s( 83.46%)p 0.04( 3.69%)d 0.15( 12.85%) 132. (0.00000) RY*(10)Cl 5 s( 2.51%)p 1.24( 3.11%)d37.62( 94.38%) 133. (0.00037) RY*( 1)Cl 6 s( 39.99%)p 1.04( 41.59%)d 0.46( 18.42%) 0.0000 0.0000 0.0056 0.6293 0.0620 0.0000 -0.0065 -0.4933 0.0000 0.0290 0.4143 0.0000 0.0000 -0.0001 0.1565 0.0000 0.0001 0.3284 0.2277 134. (0.00024) RY*( 2)Cl 6 s( 30.21%)p 1.72( 51.92%)d 0.59( 17.87%) 0.0000 0.0000 -0.0034 0.5475 -0.0482 0.0000 0.0156 0.7151 0.0000 -0.0128 -0.0861 0.0000 0.0000 0.0000 -0.2676 0.0000 0.0001 0.3198 -0.0694 135. (0.00008) RY*( 3)Cl 6 s( 0.00%)p 1.00( 42.42%)d 1.36( 57.58%) 136. (0.00007) RY*( 4)Cl 6 s( 3.08%)p14.36( 44.17%)d17.15( 52.75%) 137. (0.00006) RY*( 5)Cl 6 s( 26.99%)p 1.63( 43.91%)d 1.08( 29.09%) 138. (0.00001) RY*( 6)Cl 6 s( 0.00%)p 1.00( 11.65%)d 7.58( 88.35%) 139. (0.00002) RY*( 7)Cl 6 s( 0.00%)p 1.00( 45.97%)d 1.18( 54.03%) 140. (0.00002) RY*( 8)Cl 6 s( 13.76%)p 0.86( 11.81%)d 5.41( 74.43%) 141. (0.00000) RY*( 9)Cl 6 s( 83.47%)p 0.04( 3.69%)d 0.15( 12.84%) 142. (0.00000) RY*(10)Cl 6 s( 2.51%)p 1.24( 3.10%)d37.63( 94.39%) 143. (0.00060) RY*( 1)Br 7 s( 51.89%)p 0.31( 16.34%)d 0.61( 31.77%) 0.0000 0.0000 0.0000 0.0049 0.7062 0.1417 0.0094 0.0027 0.0000 0.0000 -0.0066 -0.3358 0.0000 0.0000 -0.0258 0.2233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0752 0.0000 0.0000 0.0000 -0.0001 0.0000 0.4879 0.0000 0.2719 144. (0.00019) RY*( 2)Br 7 s( 42.00%)p 1.12( 46.88%)d 0.26( 11.13%) 0.0000 0.0000 0.0000 -0.0043 0.6452 -0.0576 -0.0193 -0.0022 0.0000 0.0000 -0.0069 0.6639 0.0000 0.0000 0.0214 -0.1658 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0649 0.0000 0.0000 0.0000 0.0001 0.0000 -0.2691 0.0000 -0.1860 145. (0.00013) RY*( 3)Br 7 s( 46.98%)p 0.02( 0.93%)d 1.11( 52.09%) 0.0000 0.0000 0.0000 -0.0085 -0.0240 0.6827 -0.0516 -0.0195 0.0000 0.0000 -0.0184 -0.0334 0.0000 0.0000 0.0154 -0.0872 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.7041 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0478 0.0000 -0.1511 146. (0.00008) RY*( 4)Br 7 s( 10.87%)p 5.28( 57.42%)d 2.92( 31.71%) 147. (0.00007) RY*( 5)Br 7 s( 0.00%)p 1.00( 67.80%)d 0.47( 32.20%) 148. (0.00006) RY*( 6)Br 7 s( 7.16%)p 7.96( 57.01%)d 5.01( 35.84%) 149. (0.00002) RY*( 7)Br 7 s( 0.00%)p 1.00( 31.91%)d 2.13( 68.09%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 151. (0.00002) RY*( 9)Br 7 s( 1.23%)p 5.40( 6.65%)d74.81( 92.12%) 152. (0.00000) RY*(10)Br 7 s( 99.27%)p 0.00( 0.37%)d 0.00( 0.36%) 153. (0.00001) RY*(11)Br 7 s( 40.63%)p 0.36( 14.68%)d 1.10( 44.69%) 154. (0.00000) RY*(12)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 155. (0.00060) RY*( 1)Br 8 s( 51.90%)p 0.31( 16.34%)d 0.61( 31.76%) 0.0000 0.0000 0.0000 0.0049 0.7062 0.1417 0.0094 0.0027 0.0000 0.0000 -0.0066 -0.3359 0.0000 0.0000 0.0258 -0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0750 0.0000 0.0000 0.0000 -0.0001 0.0000 0.4879 0.0000 0.2719 156. (0.00019) RY*( 2)Br 8 s( 42.00%)p 1.12( 46.91%)d 0.26( 11.09%) 0.0000 0.0000 0.0000 -0.0043 0.6451 -0.0581 -0.0192 -0.0022 0.0000 0.0000 -0.0069 0.6641 0.0000 0.0000 -0.0214 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2689 0.0000 -0.1858 157. (0.00013) RY*( 3)Br 8 s( 47.00%)p 0.02( 0.92%)d 1.11( 52.09%) 0.0000 0.0000 0.0000 -0.0085 -0.0234 0.6829 -0.0517 -0.0195 0.0000 0.0000 -0.0184 -0.0327 0.0000 0.0000 -0.0154 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.7041 0.0000 0.0001 0.0000 0.0000 0.0000 0.0471 0.0000 -0.1511 158. (0.00008) RY*( 4)Br 8 s( 10.84%)p 5.29( 57.37%)d 2.93( 31.79%) 159. (0.00007) RY*( 5)Br 8 s( 0.00%)p 1.00( 67.79%)d 0.48( 32.21%) 160. (0.00006) RY*( 6)Br 8 s( 7.16%)p 7.97( 57.06%)d 5.00( 35.78%) 161. (0.00002) RY*( 7)Br 8 s( 0.00%)p 1.00( 31.91%)d 2.13( 68.09%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 163. (0.00002) RY*( 9)Br 8 s( 1.23%)p 5.39( 6.64%)d74.91( 92.13%) 164. (0.00000) RY*(10)Br 8 s( 99.27%)p 0.00( 0.37%)d 0.00( 0.36%) 165. (0.00001) RY*(11)Br 8 s( 40.64%)p 0.36( 14.67%)d 1.10( 44.68%) 166. (0.00000) RY*(12)Br 8 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 167. (0.09355) BD*( 1)Al 1 -Cl 3 ( 84.23%) 0.9178*Al 1 s( 28.45%)p 2.45( 69.80%)d 0.06( 1.75%) -0.0001 -0.0007 0.5333 0.0049 0.0102 -0.0007 -0.4513 -0.0289 0.0000 0.0000 0.0000 0.0007 0.7021 -0.0247 0.0000 -0.0805 0.0000 0.0936 0.0476 ( 15.77%) -0.3971*Cl 3 s( 43.04%)p 1.31( 56.17%)d 0.02( 0.78%) 0.0000 -0.0006 0.6561 -0.0045 0.0005 0.0001 0.7083 -0.0136 0.0000 0.0001 0.0000 0.0000 -0.2446 0.0086 0.0000 -0.0762 0.0000 0.0344 0.0286 168. (0.09355) BD*( 1)Al 1 -Cl 4 ( 84.23%) 0.9178*Al 1 s( 28.45%)p 2.45( 69.80%)d 0.06( 1.75%) -0.0001 -0.0007 0.5333 0.0049 0.0102 -0.0007 -0.4512 -0.0289 0.0000 -0.0002 0.0000 -0.0007 -0.7021 0.0247 0.0000 0.0805 0.0000 0.0936 0.0476 ( 15.77%) -0.3971*Cl 4 s( 43.04%)p 1.31( 56.18%)d 0.02( 0.78%) 0.0000 -0.0006 0.6560 -0.0045 0.0005 0.0001 0.7082 -0.0136 0.0000 0.0000 0.0000 0.0000 0.2448 -0.0086 0.0000 0.0762 0.0000 0.0344 0.0287 169. (0.12152) BD*( 1)Al 1 -Cl 5 ( 80.08%) 0.8949*Al 1 s( 21.42%)p 3.58( 76.70%)d 0.09( 1.88%) 0.0000 -0.0014 0.4628 -0.0032 -0.0066 0.0006 0.5262 -0.0158 -0.0001 0.6997 -0.0163 0.0000 -0.0001 0.0000 0.1015 0.0000 -0.0001 -0.0788 -0.0478 ( 19.92%) -0.4463*Cl 5 s( 19.03%)p 4.25( 80.81%)d 0.01( 0.16%) 0.0000 0.0000 0.4362 0.0007 -0.0018 0.0000 -0.5065 0.0136 0.0000 -0.7423 0.0192 0.0000 0.0003 0.0000 0.0332 0.0000 0.0000 -0.0100 -0.0196 170. (0.12151) BD*( 1)Al 1 -Cl 6 ( 80.08%) 0.8949*Al 1 s( 21.42%)p 3.58( 76.70%)d 0.09( 1.88%) 0.0000 -0.0014 0.4628 -0.0032 -0.0066 0.0006 0.5265 -0.0158 0.0001 -0.6995 0.0163 0.0000 0.0001 0.0000 -0.1016 0.0000 0.0000 -0.0787 -0.0478 ( 19.92%) -0.4463*Cl 6 s( 19.03%)p 4.25( 80.81%)d 0.01( 0.16%) 0.0000 0.0000 0.4362 0.0007 -0.0018 0.0000 -0.5068 0.0136 0.0000 0.7421 -0.0192 0.0000 -0.0001 0.0000 -0.0332 0.0000 0.0000 -0.0100 -0.0196 171. (0.10715) BD*( 1)Al 2 -Cl 3 ( 84.70%) 0.9203*Al 2 s( 28.65%)p 2.44( 69.82%)d 0.05( 1.53%) 0.0001 0.0003 -0.5351 0.0078 -0.0077 -0.0006 -0.4507 -0.0262 0.0000 0.0000 0.0000 -0.0005 -0.7028 0.0228 0.0000 -0.0748 0.0000 -0.0849 -0.0500 ( 15.30%) -0.3912*Cl 3 s( 46.22%)p 1.15( 53.00%)d 0.02( 0.77%) 0.0000 0.0006 -0.6798 0.0050 -0.0006 0.0001 0.6969 -0.0133 0.0000 -0.0001 0.0000 0.0000 0.2102 -0.0081 0.0000 -0.0759 0.0000 -0.0357 -0.0266 172. (0.10714) BD*( 1)Al 2 -Cl 4 ( 84.70%) 0.9203*Al 2 s( 28.65%)p 2.44( 69.82%)d 0.05( 1.53%) 0.0001 0.0003 -0.5351 0.0078 -0.0077 -0.0006 -0.4507 -0.0262 0.0000 0.0000 0.0000 0.0005 0.7027 -0.0228 0.0000 0.0748 0.0000 -0.0849 -0.0500 ( 15.30%) -0.3912*Cl 4 s( 46.22%)p 1.15( 53.00%)d 0.02( 0.77%) 0.0000 0.0006 -0.6799 0.0050 -0.0006 0.0001 0.6969 -0.0133 0.0000 -0.0002 0.0000 0.0000 -0.2101 0.0081 0.0000 0.0759 0.0000 -0.0357 -0.0266 173. (0.12481) BD*( 1)Al 2 -Br 7 ( 77.57%) 0.8807*Al 2 s( 21.22%)p 3.63( 77.13%)d 0.08( 1.66%) 0.0000 -0.0012 0.4606 0.0047 -0.0046 -0.0006 -0.5282 0.0237 -0.0002 0.7007 -0.0273 0.0000 0.0000 0.0000 -0.0908 0.0000 0.0000 -0.0793 -0.0450 ( 22.43%) -0.4736*Br 7 s( 16.86%)p 4.92( 82.97%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4105 0.0039 -0.0060 -0.0006 -0.0002 0.0000 -0.0001 0.5112 0.0111 0.0000 0.0001 -0.7536 -0.0155 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 -0.0201 174. (0.12483) BD*( 1)Al 2 -Br 8 ( 77.57%) 0.8807*Al 2 s( 21.22%)p 3.64( 77.13%)d 0.08( 1.66%) 0.0000 -0.0012 0.4606 0.0047 -0.0046 -0.0006 -0.5281 0.0237 0.0002 -0.7007 0.0273 0.0000 0.0000 0.0000 0.0908 0.0000 0.0000 -0.0793 -0.0450 ( 22.43%) -0.4736*Br 8 s( 16.86%)p 4.92( 82.97%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4105 0.0039 -0.0060 -0.0006 -0.0002 0.0000 -0.0001 0.5110 0.0111 0.0000 -0.0001 0.7538 0.0155 0.0000 0.0000 0.0001 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0000 -0.0201 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 45.0 180.0 35.3 180.0 9.7 108.8 0.0 26.2 2. BD ( 1)Al 1 -Cl 4 135.0 180.0 144.7 180.0 9.7 71.2 0.0 26.2 3. BD ( 1)Al 1 -Cl 5 90.0 54.8 90.0 53.2 1.6 -- -- -- 4. BD ( 1)Al 1 -Cl 6 90.0 305.3 90.0 306.8 1.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 45.0 0.0 35.1 0.0 9.9 106.5 180.0 28.5 6. BD ( 1)Al 2 -Cl 4 135.0 0.0 144.9 0.0 9.9 73.5 180.0 28.5 7. BD ( 1)Al 2 -Br 7 90.0 125.2 90.0 126.9 1.6 90.0 304.2 1.1 8. BD ( 1)Al 2 -Br 8 90.0 234.8 90.0 233.1 1.6 90.0 55.8 1.1 67. LP ( 1)Cl 3 -- -- 1.7 0.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 270.0 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 178.3 359.9 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 90.0 270.0 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 0.3 329.0 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 89.7 145.9 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 0.3 213.0 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 90.3 214.2 -- -- -- -- 78. LP ( 2)Br 7 -- -- 0.1 31.3 -- -- -- -- 79. LP ( 3)Br 7 -- -- 90.1 34.3 -- -- -- -- 81. LP ( 2)Br 8 -- -- 0.2 146.9 -- -- -- -- 82. LP ( 3)Br 8 -- -- 89.8 325.8 -- -- -- -- 169. BD*( 1)Al 1 -Cl 5 90.0 54.8 90.0 53.2 1.6 -- -- -- 170. BD*( 1)Al 1 -Cl 6 90.0 305.3 90.0 306.8 1.6 -- -- -- 171. BD*( 1)Al 2 -Cl 3 45.0 0.0 35.1 0.0 9.9 106.5 180.0 28.5 172. BD*( 1)Al 2 -Cl 4 135.0 0.0 144.9 0.0 9.9 73.5 180.0 28.5 173. BD*( 1)Al 2 -Br 7 90.0 125.2 90.0 126.9 1.6 90.0 304.2 1.1 174. BD*( 1)Al 2 -Br 8 90.0 234.8 90.0 233.1 1.6 90.0 55.8 1.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 86. RY*( 4)Al 1 0.66 1.88 0.032 1. BD ( 1)Al 1 -Cl 3 / 87. RY*( 5)Al 1 0.80 2.12 0.037 1. BD ( 1)Al 1 -Cl 3 / 96. RY*( 4)Al 2 0.86 1.84 0.036 1. BD ( 1)Al 1 -Cl 3 / 97. RY*( 5)Al 2 1.10 2.08 0.043 1. BD ( 1)Al 1 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 1.58 1.52 0.044 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.25 1.52 0.053 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 9.89 1.48 0.110 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 8.20 1.48 0.100 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Br 7 3.16 1.29 0.058 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 8 3.16 1.29 0.058 2. BD ( 1)Al 1 -Cl 4 / 86. RY*( 4)Al 1 0.66 1.88 0.032 2. BD ( 1)Al 1 -Cl 4 / 87. RY*( 5)Al 1 0.80 2.12 0.037 2. BD ( 1)Al 1 -Cl 4 / 96. RY*( 4)Al 2 0.86 1.84 0.036 2. BD ( 1)Al 1 -Cl 4 / 97. RY*( 5)Al 2 1.10 2.08 0.043 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.25 1.52 0.053 2. BD ( 1)Al 1 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 1.58 1.52 0.044 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 8.21 1.48 0.100 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 9.89 1.48 0.110 2. BD ( 1)Al 1 -Cl 4 /173. BD*( 1)Al 2 -Br 7 3.16 1.29 0.058 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 8 3.16 1.29 0.058 3. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.85 1.30 0.030 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.78 0.88 0.036 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.78 0.88 0.036 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.59 0.68 0.018 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Cl 3 1.11 0.84 0.028 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Cl 4 1.11 0.84 0.028 4. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.85 1.30 0.030 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 3 1.78 0.88 0.036 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Cl 4 1.78 0.88 0.036 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.59 0.68 0.018 4. BD ( 1)Al 1 -Cl 6 /171. BD*( 1)Al 2 -Cl 3 1.11 0.84 0.028 4. BD ( 1)Al 1 -Cl 6 /172. BD*( 1)Al 2 -Cl 4 1.11 0.84 0.028 5. BD ( 1)Al 2 -Cl 3 / 86. RY*( 4)Al 1 0.83 1.91 0.036 5. BD ( 1)Al 2 -Cl 3 / 87. RY*( 5)Al 1 1.06 2.15 0.043 5. BD ( 1)Al 2 -Cl 3 / 96. RY*( 4)Al 2 0.62 1.87 0.031 5. BD ( 1)Al 2 -Cl 3 / 97. RY*( 5)Al 2 0.82 2.11 0.037 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 10.49 1.54 0.115 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 7.31 1.54 0.096 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 3.22 1.35 0.060 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 3.22 1.35 0.060 5. BD ( 1)Al 2 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 1.49 1.51 0.043 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.31 1.51 0.054 6. BD ( 1)Al 2 -Cl 4 / 86. RY*( 4)Al 1 0.83 1.91 0.036 6. BD ( 1)Al 2 -Cl 4 / 87. RY*( 5)Al 1 1.06 2.15 0.043 6. BD ( 1)Al 2 -Cl 4 / 96. RY*( 4)Al 2 0.62 1.87 0.031 6. BD ( 1)Al 2 -Cl 4 / 97. RY*( 5)Al 2 0.82 2.11 0.037 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 7.31 1.55 0.096 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 10.49 1.55 0.115 6. BD ( 1)Al 2 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 3.22 1.35 0.060 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 3.23 1.35 0.060 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.31 1.51 0.054 6. BD ( 1)Al 2 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 1.49 1.51 0.043 7. BD ( 1)Al 2 -Br 7 / 94. RY*( 2)Al 2 1.21 1.32 0.036 7. BD ( 1)Al 2 -Br 7 /103. RY*( 1)Cl 3 0.50 1.17 0.022 7. BD ( 1)Al 2 -Br 7 /113. RY*( 1)Cl 4 0.50 1.17 0.022 7. BD ( 1)Al 2 -Br 7 /167. BD*( 1)Al 1 -Cl 3 0.84 0.84 0.024 7. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Cl 4 0.84 0.84 0.024 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 2.03 0.81 0.037 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 2.03 0.81 0.037 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 0.65 0.61 0.018 8. BD ( 1)Al 2 -Br 8 / 94. RY*( 2)Al 2 1.21 1.32 0.036 8. BD ( 1)Al 2 -Br 8 /103. RY*( 1)Cl 3 0.50 1.17 0.022 8. BD ( 1)Al 2 -Br 8 /113. RY*( 1)Cl 4 0.50 1.17 0.022 8. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.84 0.84 0.024 8. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.84 0.84 0.024 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 3 2.03 0.81 0.037 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 4 2.03 0.81 0.037 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 0.65 0.61 0.018 9. CR ( 1)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.99 55.72 0.216 9. CR ( 1)Al 1 /172. BD*( 1)Al 2 -Cl 4 0.99 55.72 0.216 10. CR ( 2)Al 1 /167. BD*( 1)Al 1 -Cl 3 0.69 5.12 0.054 10. CR ( 2)Al 1 /168. BD*( 1)Al 1 -Cl 4 0.69 5.12 0.054 10. CR ( 2)Al 1 /169. BD*( 1)Al 1 -Cl 5 3.71 4.93 0.124 10. CR ( 2)Al 1 /170. BD*( 1)Al 1 -Cl 6 3.71 4.93 0.124 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 6.16 5.09 0.162 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 6.16 5.09 0.162 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Br 7 0.54 4.90 0.047 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 0.54 4.90 0.047 11. CR ( 3)Al 1 /167. BD*( 1)Al 1 -Cl 3 0.83 3.12 0.047 11. CR ( 3)Al 1 /168. BD*( 1)Al 1 -Cl 4 0.83 3.12 0.047 11. CR ( 3)Al 1 /169. BD*( 1)Al 1 -Cl 5 0.62 2.92 0.039 11. CR ( 3)Al 1 /170. BD*( 1)Al 1 -Cl 6 0.62 2.92 0.039 12. CR ( 4)Al 1 /169. BD*( 1)Al 1 -Cl 5 0.60 2.92 0.038 12. CR ( 4)Al 1 /170. BD*( 1)Al 1 -Cl 6 0.59 2.92 0.038 14. CR ( 1)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.82 55.78 0.195 14. CR ( 1)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.82 55.78 0.195 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 4.97 5.11 0.146 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 4.97 5.11 0.146 15. CR ( 2)Al 2 /173. BD*( 1)Al 2 -Br 7 3.45 4.88 0.120 15. CR ( 2)Al 2 /174. BD*( 1)Al 2 -Br 8 3.45 4.88 0.120 16. CR ( 3)Al 2 /171. BD*( 1)Al 2 -Cl 3 0.75 3.08 0.044 16. CR ( 3)Al 2 /172. BD*( 1)Al 2 -Cl 4 0.75 3.08 0.044 16. CR ( 3)Al 2 /173. BD*( 1)Al 2 -Br 7 0.59 2.89 0.038 16. CR ( 3)Al 2 /174. BD*( 1)Al 2 -Br 8 0.59 2.89 0.038 17. CR ( 4)Al 2 /173. BD*( 1)Al 2 -Br 7 0.54 2.89 0.036 17. CR ( 4)Al 2 /174. BD*( 1)Al 2 -Br 8 0.54 2.89 0.036 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.81 11.07 0.085 20. CR ( 2)Cl 3 / 86. RY*( 4)Al 1 1.11 11.02 0.099 20. CR ( 2)Cl 3 / 87. RY*( 5)Al 1 1.44 11.25 0.114 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.97 11.12 0.093 20. CR ( 2)Cl 3 / 96. RY*( 4)Al 2 0.95 10.97 0.091 20. CR ( 2)Cl 3 / 97. RY*( 5)Al 2 1.51 11.21 0.116 20. CR ( 2)Cl 3 /106. RY*( 4)Cl 3 1.46 11.08 0.113 20. CR ( 2)Cl 3 /167. BD*( 1)Al 1 -Cl 3 1.76 10.65 0.125 20. CR ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 1.11 10.65 0.100 20. CR ( 2)Cl 3 /171. BD*( 1)Al 2 -Cl 3 1.39 10.61 0.111 20. CR ( 2)Cl 3 /172. BD*( 1)Al 2 -Cl 4 1.18 10.61 0.102 23. CR ( 5)Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.51 7.63 0.057 23. CR ( 5)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.54 7.63 0.059 23. CR ( 5)Cl 3 /172. BD*( 1)Al 2 -Cl 4 0.50 7.60 0.057 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.81 11.07 0.085 25. CR ( 2)Cl 4 / 86. RY*( 4)Al 1 1.11 11.02 0.099 25. CR ( 2)Cl 4 / 87. RY*( 5)Al 1 1.44 11.25 0.114 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.97 11.12 0.093 25. CR ( 2)Cl 4 / 96. RY*( 4)Al 2 0.95 10.97 0.092 25. CR ( 2)Cl 4 / 97. RY*( 5)Al 2 1.51 11.21 0.116 25. CR ( 2)Cl 4 /116. RY*( 4)Cl 4 1.46 11.08 0.113 25. CR ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 1.11 10.65 0.099 25. CR ( 2)Cl 4 /168. BD*( 1)Al 1 -Cl 4 1.76 10.65 0.125 25. CR ( 2)Cl 4 /171. BD*( 1)Al 2 -Cl 3 1.18 10.61 0.102 25. CR ( 2)Cl 4 /172. BD*( 1)Al 2 -Cl 4 1.39 10.61 0.111 28. CR ( 5)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.54 7.63 0.059 28. CR ( 5)Cl 4 /168. BD*( 1)Al 1 -Cl 4 0.51 7.63 0.057 28. CR ( 5)Cl 4 /171. BD*( 1)Al 2 -Cl 3 0.50 7.60 0.057 40. CR ( 2)Br 7 / 98. RY*( 6)Al 2 0.97 58.00 0.212 40. CR ( 2)Br 7 /100. RY*( 8)Al 2 0.91 58.31 0.205 41. CR ( 3)Br 7 /100. RY*( 8)Al 2 0.85 19.08 0.114 54. CR ( 2)Br 8 / 98. RY*( 6)Al 2 0.97 58.00 0.212 54. CR ( 2)Br 8 /100. RY*( 8)Al 2 0.91 58.30 0.205 55. CR ( 3)Br 8 /100. RY*( 8)Al 2 0.85 19.08 0.114 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 5.19 1.40 0.077 67. LP ( 1)Cl 3 / 87. RY*( 5)Al 1 0.70 1.58 0.030 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 4.84 1.45 0.075 67. LP ( 1)Cl 3 / 97. RY*( 5)Al 2 0.89 1.54 0.033 67. LP ( 1)Cl 3 /103. RY*( 1)Cl 3 1.51 1.31 0.040 67. LP ( 1)Cl 3 /106. RY*( 4)Cl 3 0.53 1.41 0.025 67. LP ( 1)Cl 3 /113. RY*( 1)Cl 4 0.96 1.31 0.032 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 4 5.49 0.98 0.066 67. LP ( 1)Cl 3 /169. BD*( 1)Al 1 -Cl 5 0.88 0.78 0.024 67. LP ( 1)Cl 3 /170. BD*( 1)Al 1 -Cl 6 0.88 0.78 0.024 67. LP ( 1)Cl 3 /172. BD*( 1)Al 2 -Cl 4 4.79 0.95 0.061 67. LP ( 1)Cl 3 /173. BD*( 1)Al 2 -Br 7 0.64 0.75 0.020 67. LP ( 1)Cl 3 /174. BD*( 1)Al 2 -Br 8 0.64 0.75 0.020 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 7.59 1.02 0.082 68. LP ( 2)Cl 3 / 85. RY*( 3)Al 1 3.43 0.98 0.054 68. LP ( 2)Cl 3 / 93. RY*( 1)Al 2 7.47 1.01 0.081 68. LP ( 2)Cl 3 / 95. RY*( 3)Al 2 3.50 0.98 0.055 68. LP ( 2)Cl 3 /104. RY*( 2)Cl 3 3.55 1.00 0.056 68. LP ( 2)Cl 3 /109. RY*( 7)Cl 3 0.85 1.32 0.031 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 17.12 0.61 0.093 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Cl 6 17.11 0.61 0.093 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 7 17.41 0.58 0.091 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 8 17.41 0.58 0.091 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 5.19 1.40 0.077 69. LP ( 1)Cl 4 / 87. RY*( 5)Al 1 0.70 1.58 0.030 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 4.84 1.45 0.075 69. LP ( 1)Cl 4 / 97. RY*( 5)Al 2 0.89 1.54 0.033 69. LP ( 1)Cl 4 /103. RY*( 1)Cl 3 0.96 1.31 0.032 69. LP ( 1)Cl 4 /113. RY*( 1)Cl 4 1.51 1.31 0.040 69. LP ( 1)Cl 4 /116. RY*( 4)Cl 4 0.53 1.41 0.025 69. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 5.49 0.98 0.066 69. LP ( 1)Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.88 0.78 0.024 69. LP ( 1)Cl 4 /170. BD*( 1)Al 1 -Cl 6 0.88 0.78 0.024 69. LP ( 1)Cl 4 /171. BD*( 1)Al 2 -Cl 3 4.79 0.95 0.061 69. LP ( 1)Cl 4 /173. BD*( 1)Al 2 -Br 7 0.63 0.75 0.020 69. LP ( 1)Cl 4 /174. BD*( 1)Al 2 -Br 8 0.63 0.75 0.020 70. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 7.58 1.02 0.082 70. LP ( 2)Cl 4 / 85. RY*( 3)Al 1 3.43 0.98 0.054 70. LP ( 2)Cl 4 / 93. RY*( 1)Al 2 7.48 1.01 0.081 70. LP ( 2)Cl 4 / 95. RY*( 3)Al 2 3.50 0.98 0.055 70. LP ( 2)Cl 4 /114. RY*( 2)Cl 4 3.55 1.00 0.056 70. LP ( 2)Cl 4 /119. RY*( 7)Cl 4 0.85 1.32 0.031 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 17.12 0.61 0.093 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Cl 6 17.10 0.61 0.093 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Br 7 17.41 0.58 0.091 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 8 17.41 0.58 0.091 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 1.18 0.79 0.027 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 4.03 0.62 0.045 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 4.08 0.62 0.045 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 0.74 1.04 0.025 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.92 0.61 0.031 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.87 0.61 0.031 73. LP ( 3)Cl 5 /170. BD*( 1)Al 1 -Cl 6 5.96 0.42 0.045 75. LP ( 2)Cl 6 / 85. RY*( 3)Al 1 1.18 0.79 0.027 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Cl 3 4.08 0.62 0.045 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Cl 4 4.03 0.62 0.045 76. LP ( 3)Cl 6 / 84. RY*( 2)Al 1 0.74 1.04 0.025 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Cl 3 1.87 0.61 0.031 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Cl 4 1.92 0.61 0.031 76. LP ( 3)Cl 6 /169. BD*( 1)Al 1 -Cl 5 5.96 0.42 0.045 77. LP ( 1)Br 7 / 98. RY*( 6)Al 2 0.55 1.04 0.021 78. LP ( 2)Br 7 / 95. RY*( 3)Al 2 1.15 0.76 0.027 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 4.36 0.56 0.045 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 4.33 0.56 0.044 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 0.67 1.06 0.024 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 2.08 0.56 0.031 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 4 2.10 0.56 0.031 79. LP ( 3)Br 7 /174. BD*( 1)Al 2 -Br 8 6.14 0.36 0.043 80. LP ( 1)Br 8 / 98. RY*( 6)Al 2 0.55 1.04 0.021 81. LP ( 2)Br 8 / 95. RY*( 3)Al 2 1.15 0.76 0.027 81. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 3 4.33 0.56 0.044 81. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 4 4.36 0.56 0.045 82. LP ( 3)Br 8 / 94. RY*( 2)Al 2 0.67 1.06 0.024 82. LP ( 3)Br 8 /171. BD*( 1)Al 2 -Cl 3 2.11 0.56 0.031 82. LP ( 3)Br 8 /172. BD*( 1)Al 2 -Cl 4 2.07 0.56 0.031 82. LP ( 3)Br 8 /173. BD*( 1)Al 2 -Br 7 6.14 0.36 0.043 169. BD*( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 2.92 0.41 0.107 169. BD*( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.55 0.62 0.060 169. BD*( 1)Al 1 -Cl 5 / 86. RY*( 4)Al 1 1.84 0.57 0.110 169. BD*( 1)Al 1 -Cl 5 / 88. RY*( 6)Al 1 1.78 0.06 0.037 169. BD*( 1)Al 1 -Cl 5 /123. RY*( 1)Cl 5 1.12 0.55 0.090 169. BD*( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 0.70 0.20 0.032 169. BD*( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.69 0.20 0.032 170. BD*( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 2.92 0.41 0.107 170. BD*( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.55 0.62 0.060 170. BD*( 1)Al 1 -Cl 6 / 86. RY*( 4)Al 1 1.84 0.57 0.110 170. BD*( 1)Al 1 -Cl 6 / 88. RY*( 6)Al 1 1.78 0.06 0.037 170. BD*( 1)Al 1 -Cl 6 /133. RY*( 1)Cl 6 1.12 0.55 0.090 170. BD*( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 3 0.69 0.20 0.032 170. BD*( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Cl 4 0.69 0.20 0.032 171. BD*( 1)Al 2 -Cl 3 / 89. RY*( 7)Al 1 1.22 0.21 0.061 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 5.56 0.51 0.182 171. BD*( 1)Al 2 -Cl 3 / 96. RY*( 4)Al 2 7.70 0.36 0.189 171. BD*( 1)Al 2 -Cl 3 / 97. RY*( 5)Al 2 6.81 0.60 0.231 171. BD*( 1)Al 2 -Cl 3 / 99. RY*( 7)Al 2 1.91 0.19 0.073 171. BD*( 1)Al 2 -Cl 3 /101. RY*( 9)Al 2 2.08 0.10 0.054 171. BD*( 1)Al 2 -Cl 3 /107. RY*( 5)Cl 3 2.25 0.51 0.130 171. BD*( 1)Al 2 -Cl 3 /113. RY*( 1)Cl 4 1.53 0.36 0.086 171. BD*( 1)Al 2 -Cl 3 /117. RY*( 5)Cl 4 0.82 0.51 0.079 171. BD*( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 16.68 0.04 0.068 171. BD*( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.93 0.04 0.029 172. BD*( 1)Al 2 -Cl 4 / 89. RY*( 7)Al 1 1.22 0.21 0.061 172. BD*( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 5.56 0.51 0.182 172. BD*( 1)Al 2 -Cl 4 / 96. RY*( 4)Al 2 7.70 0.36 0.189 172. BD*( 1)Al 2 -Cl 4 / 97. RY*( 5)Al 2 6.81 0.60 0.231 172. BD*( 1)Al 2 -Cl 4 / 99. RY*( 7)Al 2 1.91 0.19 0.073 172. BD*( 1)Al 2 -Cl 4 /101. RY*( 9)Al 2 2.08 0.10 0.054 172. BD*( 1)Al 2 -Cl 4 /103. RY*( 1)Cl 3 1.53 0.36 0.086 172. BD*( 1)Al 2 -Cl 4 /107. RY*( 5)Cl 3 0.82 0.51 0.079 172. BD*( 1)Al 2 -Cl 4 /117. RY*( 5)Cl 4 2.25 0.51 0.130 172. BD*( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.93 0.04 0.029 172. BD*( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 16.66 0.04 0.068 173. BD*( 1)Al 2 -Br 7 / 93. RY*( 1)Al 2 1.92 0.43 0.089 173. BD*( 1)Al 2 -Br 7 / 94. RY*( 2)Al 2 0.79 0.70 0.076 173. BD*( 1)Al 2 -Br 7 / 96. RY*( 4)Al 2 1.29 0.56 0.090 173. BD*( 1)Al 2 -Br 7 / 98. RY*( 6)Al 2 0.85 0.08 0.029 173. BD*( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Cl 5 0.77 0.03 0.012 173. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 0.78 0.19 0.032 173. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 0.78 0.19 0.032 174. BD*( 1)Al 2 -Br 8 / 93. RY*( 1)Al 2 1.91 0.43 0.089 174. BD*( 1)Al 2 -Br 8 / 94. RY*( 2)Al 2 0.79 0.70 0.076 174. BD*( 1)Al 2 -Br 8 / 96. RY*( 4)Al 2 1.29 0.56 0.090 174. BD*( 1)Al 2 -Br 8 / 98. RY*( 6)Al 2 0.85 0.08 0.028 174. BD*( 1)Al 2 -Br 8 /170. BD*( 1)Al 1 -Cl 6 0.78 0.03 0.012 174. BD*( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 3 0.78 0.19 0.032 174. BD*( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 4 0.78 0.19 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96895 -1.22542 171(g),172(v),173(v),174(v) 168(g),167(g),97(v),96(v) 87(g),86(g) 2. BD ( 1)Al 1 -Cl 4 1.96894 -1.22534 172(g),171(v),173(v),174(v) 167(g),168(g),97(v),96(v) 87(g),86(g) 3. BD ( 1)Al 1 -Cl 5 1.97925 -0.58603 168(g),167(g),172(v),171(v) 84(g),170(g) 4. BD ( 1)Al 1 -Cl 6 1.97924 -0.58603 168(g),167(g),171(v),172(v) 84(g),169(g) 5. BD ( 1)Al 2 -Cl 3 1.96994 -1.25431 167(g),168(v),170(v),169(v) 172(g),171(g),87(v),86(v) 97(g),96(g) 6. BD ( 1)Al 2 -Cl 4 1.96995 -1.25435 168(g),167(v),170(v),169(v) 171(g),172(g),87(v),86(v) 97(g),96(g) 7. BD ( 1)Al 2 -Br 7 1.97392 -0.55381 171(g),172(g),94(g),167(v) 168(v),174(g),103(v),113(v) 8. BD ( 1)Al 2 -Br 8 1.97392 -0.55380 171(g),172(g),94(g),167(v) 168(v),173(g),103(v),113(v) 9. CR ( 1)Al 1 2.00000 -55.46782 171(v),172(v) 10. CR ( 2)Al 1 1.99466 -4.83425 171(v),172(v),170(g),169(g) 167(g),168(g),173(r),174(r) 11. CR ( 3)Al 1 1.99791 -2.82815 167(g),168(g),170(g),169(g) 12. CR ( 4)Al 1 1.99958 -2.82534 169(g),170(g) 13. CR ( 5)Al 1 1.99914 -2.82625 172(v),171(v) 14. CR ( 1)Al 2 2.00000 -55.48600 167(v),168(v) 15. CR ( 2)Al 2 1.99549 -4.82185 167(v),168(v),173(g),174(g) 170(r),169(r) 16. CR ( 3)Al 2 1.99803 -2.82941 172(g),171(g),174(g),173(g) 17. CR ( 4)Al 2 1.99961 -2.82676 174(g),173(g) 18. CR ( 5)Al 2 1.99918 -2.82733 167(v),168(v) 19. CR ( 1)Cl 3 2.00000 -100.15264 20. CR ( 2)Cl 3 1.99913 -10.35762 167(g),97(v),171(g),106(g) 87(v),172(v),168(v),86(v) 94(v),96(v),84(v) 21. CR ( 3)Cl 3 1.99967 -7.34195 22. CR ( 4)Cl 3 1.99975 -7.33811 23. CR ( 5)Cl 3 1.99947 -7.34221 168(v),167(g),172(v) 24. CR ( 1)Cl 4 2.00000 -100.15266 25. CR ( 2)Cl 4 1.99913 -10.35760 168(g),97(v),172(g),116(g) 87(v),171(v),167(v),86(v) 94(v),96(v),84(v) 26. CR ( 3)Cl 4 1.99967 -7.34194 27. CR ( 4)Cl 4 1.99975 -7.33810 28. CR ( 5)Cl 4 1.99947 -7.34220 167(v),168(g),171(v) 29. CR ( 1)Cl 5 2.00000 -100.56789 30. CR ( 2)Cl 5 1.99987 -10.18592 31. CR ( 3)Cl 5 1.99998 -7.20873 32. CR ( 4)Cl 5 1.99997 -7.20996 33. CR ( 5)Cl 5 1.99999 -7.20746 34. CR ( 1)Cl 6 2.00000 -100.56789 35. CR ( 2)Cl 6 1.99987 -10.18592 36. CR ( 3)Cl 6 1.99998 -7.20873 37. CR ( 4)Cl 6 1.99997 -7.20996 38. CR ( 5)Cl 6 1.99999 -7.20747 39. CR ( 1)Br 7 2.00000 -476.56029 40. CR ( 2)Br 7 1.99994 -57.86242 98(v),100(v) 41. CR ( 3)Br 7 1.99981 -18.63550 100(v) 42. CR ( 4)Br 7 1.99999 -54.61309 43. CR ( 5)Br 7 1.99997 -8.30092 44. CR ( 6)Br 7 1.99999 -54.61372 45. CR ( 7)Br 7 1.99995 -8.30241 46. CR ( 8)Br 7 2.00000 -54.61238 47. CR ( 9)Br 7 1.99999 -8.29928 48. CR ( 10)Br 7 1.99994 -2.64713 49. CR ( 11)Br 7 1.99999 -2.64394 50. CR ( 12)Br 7 1.99999 -2.64544 51. CR ( 13)Br 7 1.99998 -2.64712 52. CR ( 14)Br 7 1.99998 -2.64388 53. CR ( 1)Br 8 2.00000 -476.56028 54. CR ( 2)Br 8 1.99994 -57.86053 98(v),100(v) 55. CR ( 3)Br 8 1.99981 -18.63735 100(v) 56. CR ( 4)Br 8 1.99999 -54.61345 57. CR ( 5)Br 8 1.99997 -8.30054 58. CR ( 6)Br 8 1.99999 -54.61408 59. CR ( 7)Br 8 1.99995 -8.30203 60. CR ( 8)Br 8 2.00000 -54.61274 61. CR ( 9)Br 8 1.99999 -8.29891 62. CR ( 10)Br 8 1.99994 -2.64712 63. CR ( 11)Br 8 1.99999 -2.64392 64. CR ( 12)Br 8 1.99999 -2.64543 65. CR ( 13)Br 8 1.99998 -2.64711 66. CR ( 14)Br 8 1.99998 -2.64387 67. LP ( 1)Cl 3 1.93482 -0.68991 168(v),84(v),94(v),172(v) 103(g),113(r),97(v),170(v) 169(v),87(v),173(v),174(v) 106(g) 68. LP ( 2)Cl 3 1.81038 -0.52072 173(v),174(v),169(v),170(v) 83(v),93(v),104(g),95(v) 85(v),109(g) 69. LP ( 1)Cl 4 1.93482 -0.68991 167(v),84(v),94(v),171(v) 113(g),103(r),97(v),169(v) 170(v),87(v),174(v),173(v) 116(g) 70. LP ( 2)Cl 4 1.81038 -0.52071 174(v),173(v),169(v),170(v) 83(v),93(v),114(g),95(v) 85(v),119(g) 71. LP ( 1)Cl 5 1.99505 -0.87124 72. LP ( 2)Cl 5 1.95085 -0.32656 168(v),167(v),85(v) 73. LP ( 3)Cl 5 1.94959 -0.32420 170(v),167(v),168(v),84(v) 74. LP ( 1)Cl 6 1.99505 -0.87125 75. LP ( 2)Cl 6 1.95085 -0.32657 167(v),168(v),85(v) 76. LP ( 3)Cl 6 1.94959 -0.32420 169(v),168(v),167(v),84(v) 77. LP ( 1)Br 7 1.99420 -0.90573 98(v) 78. LP ( 2)Br 7 1.94326 -0.30314 171(v),172(v),95(v) 79. LP ( 3)Br 7 1.94159 -0.30066 174(v),172(v),171(v),94(v) 80. LP ( 1)Br 8 1.99420 -0.90572 98(v) 81. LP ( 2)Br 8 1.94327 -0.30314 172(v),171(v),95(v) 82. LP ( 3)Br 8 1.94160 -0.30065 173(v),171(v),172(v),94(v) 83. RY*( 1)Al 1 0.04674 0.50411 84. RY*( 2)Al 1 0.02889 0.71439 85. RY*( 3)Al 1 0.01659 0.46206 86. RY*( 4)Al 1 0.01575 0.65882 87. RY*( 5)Al 1 0.01248 0.89142 88. RY*( 6)Al 1 0.00312 0.15169 89. RY*( 7)Al 1 0.00142 0.46575 90. RY*( 8)Al 1 0.00051 0.29565 91. RY*( 9)Al 1 0.00034 0.64287 92. RY*( 10)Al 1 0.00011 1.62870 93. RY*( 1)Al 2 0.04291 0.49278 94. RY*( 2)Al 2 0.02899 0.76210 95. RY*( 3)Al 2 0.01678 0.45947 96. RY*( 4)Al 2 0.01635 0.61599 97. RY*( 5)Al 2 0.01444 0.85485 98. RY*( 6)Al 2 0.00498 0.13871 99. RY*( 7)Al 2 0.00104 0.44647 100. RY*( 8)Al 2 0.00052 0.44310 101. RY*( 9)Al 2 0.00031 0.35148 102. RY*( 10)Al 2 0.00009 1.87509 103. RY*( 1)Cl 3 0.01446 0.61903 104. RY*( 2)Cl 3 0.00373 0.48152 105. RY*( 3)Cl 3 0.00307 0.81351 106. RY*( 4)Cl 3 0.00135 0.72125 107. RY*( 5)Cl 3 0.00059 0.76616 108. RY*( 6)Cl 3 0.00021 1.02681 109. RY*( 7)Cl 3 0.00019 0.79817 110. RY*( 8)Cl 3 0.00010 0.76341 111. RY*( 9)Cl 3 0.00007 0.77435 112. RY*( 10)Cl 3 0.00002 4.07368 113. RY*( 1)Cl 4 0.01446 0.61903 114. RY*( 2)Cl 4 0.00373 0.48152 115. RY*( 3)Cl 4 0.00307 0.81353 116. RY*( 4)Cl 4 0.00135 0.72125 117. RY*( 5)Cl 4 0.00059 0.76619 118. RY*( 6)Cl 4 0.00021 1.02672 119. RY*( 7)Cl 4 0.00019 0.79820 120. RY*( 8)Cl 4 0.00010 0.76351 121. RY*( 9)Cl 4 0.00007 0.77431 122. RY*( 10)Cl 4 0.00002 4.07371 123. RY*( 1)Cl 5 0.00037 0.63998 124. RY*( 2)Cl 5 0.00024 0.60862 125. RY*( 3)Cl 5 0.00008 0.67548 126. RY*( 4)Cl 5 0.00007 0.80677 127. RY*( 5)Cl 5 0.00006 0.63826 128. RY*( 6)Cl 5 0.00001 0.84510 129. RY*( 7)Cl 5 0.00002 0.76422 130. RY*( 8)Cl 5 0.00002 1.46112 131. RY*( 9)Cl 5 0.00000 3.77532 132. RY*( 10)Cl 5 0.00000 0.93972 133. RY*( 1)Cl 6 0.00037 0.64001 134. RY*( 2)Cl 6 0.00024 0.60854 135. RY*( 3)Cl 6 0.00008 0.67550 136. RY*( 4)Cl 6 0.00007 0.80743 137. RY*( 5)Cl 6 0.00006 0.63764 138. RY*( 6)Cl 6 0.00001 0.84506 139. RY*( 7)Cl 6 0.00002 0.76422 140. RY*( 8)Cl 6 0.00002 1.46077 141. RY*( 9)Cl 6 0.00000 3.77564 142. RY*( 10)Cl 6 0.00000 0.93974 143. RY*( 1)Br 7 0.00060 1.42067 144. RY*( 2)Br 7 0.00019 2.05041 145. RY*( 3)Br 7 0.00013 7.39011 146. RY*( 4)Br 7 0.00008 1.09080 147. RY*( 5)Br 7 0.00007 0.50208 148. RY*( 6)Br 7 0.00006 0.66576 149. RY*( 7)Br 7 0.00002 0.57591 150. RY*( 8)Br 7 0.00002 0.49247 151. RY*( 9)Br 7 0.00002 1.01375 152. RY*( 10)Br 7 0.00000 43.46461 153. RY*( 11)Br 7 0.00001 9.12420 154. RY*( 12)Br 7 0.00000 23.56978 155. RY*( 1)Br 8 0.00060 1.42141 156. RY*( 2)Br 8 0.00019 2.05404 157. RY*( 3)Br 8 0.00013 7.38460 158. RY*( 4)Br 8 0.00008 1.08600 159. RY*( 5)Br 8 0.00007 0.50208 160. RY*( 6)Br 8 0.00006 0.66579 161. RY*( 7)Br 8 0.00002 0.57593 162. RY*( 8)Br 8 0.00002 0.49247 163. RY*( 9)Br 8 0.00002 1.01323 164. RY*( 10)Br 8 0.00000 43.47177 165. RY*( 11)Br 8 0.00001 9.12480 166. RY*( 12)Br 8 0.00000 23.56825 167. BD*( 1)Al 1 -Cl 3 0.09355 0.29066 168. BD*( 1)Al 1 -Cl 4 0.09355 0.29068 169. BD*( 1)Al 1 -Cl 5 0.12152 0.09093 170(g),83(g),88(g),86(g) 123(g) 170. BD*( 1)Al 1 -Cl 6 0.12151 0.09092 169(g),83(g),88(g),86(g) 133(g) 171. BD*( 1)Al 2 -Cl 3 0.10715 0.25531 172(g),167(g),96(g),97(g) 94(g),107(g),101(g),99(g) 168(v),113(v),89(v),117(v) 172. BD*( 1)Al 2 -Cl 4 0.10714 0.25530 171(g),168(g),96(g),97(g) 94(g),117(g),101(g),99(g) 167(v),103(v),89(v),107(v) 173. BD*( 1)Al 2 -Br 7 0.12481 0.06080 174(g),93(g),96(g),98(g) 94(g) 174. BD*( 1)Al 2 -Br 8 0.12483 0.06081 173(g),93(g),96(g),98(g) 94(g) ------------------------------- Total Lewis 162.80183 ( 99.2694%) Valence non-Lewis 0.89406 ( 0.5452%) Rydberg non-Lewis 0.30411 ( 0.1854%) ------------------------------- 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 -0.724444012 -0.724663920 0.000124367 2 13 0.726670364 0.726820886 0.000101553 3 17 -0.798803487 0.797580344 -0.000245370 4 17 0.797452864 -0.798875872 0.000027838 5 17 0.011579895 0.011600947 -0.021206830 6 17 0.011598318 0.011602119 0.021202990 7 35 -0.012028232 -0.012043418 -0.019768896 8 35 -0.012025710 -0.012021086 0.019764348 ------------------------------------------------------------------- Cartesian Forces: Max 0.798875872 RMS 0.440521848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.750638614 RMS 0.258399086 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 --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-6.64102663D-01 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03990294 RMS(Int)= 0.00079256 Iteration 2 RMS(Cart)= 0.00112709 RMS(Int)= 0.00005388 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.74970 0.00000 0.14098 0.14098 3.05718 R2 2.91631 0.74954 0.00000 0.14100 0.14100 3.05731 R3 4.23299 -0.02678 0.00000 -0.02115 -0.02115 4.21184 R4 4.23299 -0.02678 0.00000 -0.02115 -0.02115 4.21184 R5 2.91628 0.75053 0.00000 0.14122 0.14121 3.05749 R6 2.91621 0.75064 0.00000 0.14121 0.14120 3.05741 R7 4.51645 -0.02597 0.00000 -0.02274 -0.02274 4.49371 R8 4.51645 -0.02595 0.00000 -0.02273 -0.02273 4.49372 A1 1.57082 0.05986 0.00000 0.04340 0.04342 1.61425 A2 1.99129 -0.01462 0.00000 -0.01027 -0.01030 1.98099 A3 1.99112 -0.01461 0.00000 -0.01027 -0.01029 1.98082 A4 1.99085 -0.01460 0.00000 -0.01026 -0.01028 1.98056 A5 1.99117 -0.01461 0.00000 -0.01026 -0.01029 1.98088 A6 1.91132 0.00390 0.00000 0.00179 0.00164 1.91296 A7 1.57083 0.05920 0.00000 0.04325 0.04327 1.61411 A8 1.99107 -0.01542 0.00000 -0.01096 -0.01097 1.98011 A9 1.99094 -0.01539 0.00000 -0.01094 -0.01095 1.97999 A10 1.99130 -0.01542 0.00000 -0.01097 -0.01098 1.98032 A11 1.99091 -0.01539 0.00000 -0.01094 -0.01095 1.97996 A12 1.91148 0.00688 0.00000 0.00408 0.00392 1.91540 A13 1.57077 -0.05954 0.00000 -0.04333 -0.04335 1.52742 A14 1.57076 -0.05952 0.00000 -0.04333 -0.04335 1.52741 D1 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D2 2.03373 0.01034 0.00000 0.00794 0.00787 2.04160 D3 -2.03440 -0.01031 0.00000 -0.00791 -0.00784 -2.04225 D4 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D5 -2.03413 -0.01030 0.00000 -0.00791 -0.00784 -2.04197 D6 2.03436 0.01031 0.00000 0.00791 0.00784 2.04220 D7 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D8 -2.03420 -0.00890 0.00000 -0.00691 -0.00683 -2.04102 D9 2.03408 0.00892 0.00000 0.00692 0.00684 2.04091 D10 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D11 2.03399 0.00892 0.00000 0.00692 0.00684 2.04084 D12 -2.03410 -0.00892 0.00000 -0.00692 -0.00683 -2.04094 Item Value Threshold Converged? Maximum Force 0.750639 0.000450 NO RMS Force 0.258399 0.000300 NO Maximum Displacement 0.104195 0.001800 NO RMS Displacement 0.039803 0.001200 NO Predicted change in Energy=-3.235471D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.415920 1.965023 0.000002 2 13 0 1.166481 3.547440 -0.000006 3 17 0 -0.451097 3.582433 -0.000281 4 17 0 1.201559 1.929908 0.000006 5 17 0 -1.323800 1.056563 1.821554 6 17 0 -1.324447 1.056252 -1.821069 7 35 0 2.133687 4.515500 1.944755 8 35 0 2.134073 4.514681 -1.944991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.237864 0.000000 3 Cl 1.617792 1.617957 0.000000 4 Cl 1.617860 1.617912 2.337116 0.000000 5 Cl 2.228810 3.965356 3.234302 3.233915 0.000000 6 Cl 2.228808 3.965729 3.234130 3.234238 3.642622 7 Br 4.097254 2.377966 3.366733 3.366927 4.892202 8 Br 4.097099 2.377973 3.366614 3.366548 6.172708 6 7 8 6 Cl 0.000000 7 Br 6.173048 0.000000 8 Br 4.892591 3.889746 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 1.682223 0.000060 0.000138 2 13 0 -0.555641 0.000013 -0.000062 3 17 0 0.563305 -0.000084 1.168588 4 17 0 0.563432 -0.000114 -1.168528 5 17 0 2.966538 1.821634 -0.000398 6 17 0 2.967278 -1.820988 0.000334 7 35 0 -1.924115 1.944751 0.000149 8 35 0 -1.923741 -1.944996 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5466396 0.3609158 0.2368464 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 1881.1010526874 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= 6.84D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 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) = -7468.66885384 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0044 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 -0.536709680 -0.536902992 0.000093047 2 13 0.538720735 0.538851759 0.000065504 3 17 -0.583422543 0.582364982 -0.000174187 4 17 0.582262257 -0.583476007 0.000022825 5 17 0.010933628 0.010952970 -0.019588842 6 17 0.010950568 0.010954017 0.019584836 7 35 -0.011368350 -0.011382308 -0.018198748 8 35 -0.011366614 -0.011362421 0.018195565 ------------------------------------------------------------------- Cartesian Forces: Max 0.583476007 RMS 0.323929898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550231958 RMS 0.189063166 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= -3.75D-01 DEPred=-3.24D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0218D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05909998 RMS(Int)= 0.02738676 Iteration 2 RMS(Cart)= 0.02527146 RMS(Int)= 0.00032078 Iteration 3 RMS(Cart)= 0.00007735 RMS(Int)= 0.00031710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05718 0.54945 0.28197 0.00000 0.28199 3.33917 R2 3.05731 0.54931 0.28200 0.00000 0.28202 3.33933 R3 4.21184 -0.02493 -0.04229 0.00000 -0.04229 4.16955 R4 4.21184 -0.02493 -0.04230 0.00000 -0.04230 4.16954 R5 3.05749 0.55014 0.28243 0.00000 0.28241 3.33990 R6 3.05741 0.55023 0.28241 0.00000 0.28239 3.33980 R7 4.49371 -0.02414 -0.04548 0.00000 -0.04548 4.44822 R8 4.49372 -0.02413 -0.04546 0.00000 -0.04546 4.44826 A1 1.61425 0.02865 0.08685 0.00000 0.08695 1.70120 A2 1.98099 -0.00757 -0.02060 0.00000 -0.02076 1.96023 A3 1.98082 -0.00756 -0.02059 0.00000 -0.02074 1.96008 A4 1.98056 -0.00755 -0.02057 0.00000 -0.02072 1.95984 A5 1.98088 -0.00756 -0.02058 0.00000 -0.02074 1.96014 A6 1.91296 0.00342 0.00327 0.00000 0.00236 1.91532 A7 1.61411 0.02812 0.08655 0.00000 0.08668 1.70078 A8 1.98011 -0.00834 -0.02194 0.00000 -0.02199 1.95812 A9 1.97999 -0.00833 -0.02190 0.00000 -0.02196 1.95803 A10 1.98032 -0.00835 -0.02195 0.00000 -0.02200 1.95832 A11 1.97996 -0.00833 -0.02190 0.00000 -0.02196 1.95800 A12 1.91540 0.00639 0.00785 0.00000 0.00695 1.92235 A13 1.52742 -0.02839 -0.08670 0.00000 -0.08681 1.44061 A14 1.52741 -0.02838 -0.08670 0.00000 -0.08681 1.44060 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D2 2.04160 0.00410 0.01573 0.00000 0.01531 2.05691 D3 -2.04225 -0.00407 -0.01568 0.00000 -0.01527 -2.05751 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D5 -2.04197 -0.00407 -0.01567 0.00000 -0.01526 -2.05722 D6 2.04220 0.00407 0.01568 0.00000 0.01527 2.05747 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D8 -2.04102 -0.00269 -0.01365 0.00000 -0.01317 -2.05420 D9 2.04091 0.00270 0.01367 0.00000 0.01319 2.05411 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D11 2.04084 0.00270 0.01368 0.00000 0.01320 2.05404 D12 -2.04094 -0.00270 -0.01367 0.00000 -0.01319 -2.05413 Item Value Threshold Converged? Maximum Force 0.550232 0.000450 NO RMS Force 0.189063 0.000300 NO Maximum Displacement 0.215105 0.001800 NO RMS Displacement 0.079222 0.001200 NO Predicted change in Energy=-3.973797D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.447957 1.932966 0.000006 2 13 0 1.200535 3.581498 -0.000019 3 17 0 -0.563139 3.696221 -0.000302 4 17 0 1.315388 1.817888 0.000020 5 17 0 -1.345244 1.035169 1.804771 6 17 0 -1.345862 1.034813 -1.804265 7 35 0 2.153215 4.534997 1.929769 8 35 0 2.153601 4.534248 -1.930011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.331349 0.000000 3 Cl 1.767013 1.767401 0.000000 4 Cl 1.767097 1.767346 2.656501 0.000000 5 Cl 2.206431 4.027661 3.309256 3.308888 0.000000 6 Cl 2.206424 4.028033 3.309083 3.309215 3.609036 7 Br 4.154594 2.353899 3.436175 3.436360 4.950116 8 Br 4.154484 2.353919 3.436094 3.436020 6.199521 6 7 8 6 Cl 0.000000 7 Br 6.199827 0.000000 8 Br 4.950566 3.859780 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 1.733538 0.000027 0.000125 2 13 0 -0.597811 0.000014 -0.000063 3 17 0 0.568051 -0.000099 1.328272 4 17 0 0.568160 -0.000130 -1.328229 5 17 0 3.002863 1.804785 -0.000357 6 17 0 3.003534 -1.804251 0.000306 7 35 0 -1.945673 1.929809 0.000136 8 35 0 -1.945435 -1.929971 -0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382193 0.3454670 0.2345043 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 1835.6881313055 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= 6.84D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000012 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) = -7469.13358955 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0048 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 -0.296818891 -0.296957960 0.000051903 2 13 0.298660219 0.298751830 0.000022338 3 17 -0.297996362 0.296956498 -0.000083338 4 17 0.296892197 -0.298023805 0.000013932 5 17 0.009939403 0.009955791 -0.016215536 6 17 0.009953471 0.009956032 0.016210918 7 35 -0.010314993 -0.010326737 -0.014979698 8 35 -0.010315044 -0.010311649 0.014979481 ------------------------------------------------------------------- Cartesian Forces: Max 0.298751830 RMS 0.172056268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287982787 RMS 0.099015510 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 1.68149. Iteration 1 RMS(Cart)= 0.08614645 RMS(Int)= 0.09172954 Iteration 2 RMS(Cart)= 0.06180761 RMS(Int)= 0.02306906 Iteration 3 RMS(Cart)= 0.02126451 RMS(Int)= 0.00091792 Iteration 4 RMS(Cart)= 0.00000592 RMS(Int)= 0.00091791 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33917 0.28717 0.47416 0.00000 0.47422 3.81339 R2 3.33933 0.28708 0.47421 0.00000 0.47427 3.81360 R3 4.16955 -0.02136 -0.07111 0.00000 -0.07111 4.09844 R4 4.16954 -0.02136 -0.07113 0.00000 -0.07113 4.09841 R5 3.33990 0.28792 0.47487 0.00000 0.47481 3.81471 R6 3.33980 0.28798 0.47484 0.00000 0.47478 3.81458 R7 4.44822 -0.02064 -0.07647 0.00000 -0.07647 4.37175 R8 4.44826 -0.02063 -0.07643 0.00000 -0.07643 4.37183 A1 1.70120 -0.01208 0.14620 0.00000 0.14641 1.84760 A2 1.96023 0.00163 -0.03490 0.00000 -0.03541 1.92482 A3 1.96008 0.00165 -0.03488 0.00000 -0.03539 1.92470 A4 1.95984 0.00166 -0.03485 0.00000 -0.03535 1.92449 A5 1.96014 0.00165 -0.03487 0.00000 -0.03537 1.92477 A6 1.91532 0.00404 0.00396 0.00000 0.00127 1.91658 A7 1.70078 -0.01261 0.14574 0.00000 0.14602 1.84681 A8 1.95812 0.00093 -0.03697 0.00000 -0.03715 1.92097 A9 1.95803 0.00093 -0.03692 0.00000 -0.03710 1.92092 A10 1.95832 0.00091 -0.03700 0.00000 -0.03718 1.92114 A11 1.95800 0.00093 -0.03692 0.00000 -0.03710 1.92090 A12 1.92235 0.00687 0.01169 0.00000 0.00905 1.93140 A13 1.44061 0.01234 -0.14597 0.00000 -0.14621 1.29440 A14 1.44060 0.01235 -0.14597 0.00000 -0.14621 1.29438 D1 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D2 2.05691 -0.00395 0.02575 0.00000 0.02456 2.08147 D3 -2.05751 0.00397 -0.02567 0.00000 -0.02448 -2.08200 D4 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D5 -2.05722 0.00397 -0.02565 0.00000 -0.02447 -2.08169 D6 2.05747 -0.00397 0.02567 0.00000 0.02448 2.08195 D7 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D8 -2.05420 0.00530 -0.02215 0.00000 -0.02080 -2.07499 D9 2.05411 -0.00528 0.02219 0.00000 0.02083 2.07494 D10 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D11 2.05404 -0.00529 0.02220 0.00000 0.02084 2.07488 D12 -2.05413 0.00528 -0.02218 0.00000 -0.02083 -2.07496 Item Value Threshold Converged? Maximum Force 0.287983 0.000450 NO RMS Force 0.099016 0.000300 NO Maximum Displacement 0.379519 0.001800 NO RMS Displacement 0.133560 0.001200 NO Predicted change in Energy=-1.007584D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.482564 1.898330 0.000012 2 13 0 1.238420 3.619389 -0.000040 3 17 0 -0.761062 3.896978 -0.000329 4 17 0 1.516221 1.620009 0.000052 5 17 0 -1.363797 1.016701 1.774795 6 17 0 -1.364360 1.016281 -1.774265 7 35 0 2.168649 4.550375 1.902563 8 35 0 2.169030 4.549736 -1.902821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.433892 0.000000 3 Cl 2.017959 2.018659 0.000000 4 Cl 2.018069 2.018587 3.220342 0.000000 5 Cl 2.168800 4.086019 3.436619 3.436305 0.000000 6 Cl 2.168786 4.086380 3.436457 3.436631 3.549060 7 Br 4.204994 2.313430 3.554030 3.554188 4.998135 8 Br 4.204959 2.313473 3.554012 3.553925 6.203874 6 7 8 6 Cl 0.000000 7 Br 6.204114 0.000000 8 Br 4.998667 3.805384 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 1.787178 -0.000020 0.000102 2 13 0 -0.646714 0.000014 -0.000061 3 17 0 0.570705 -0.000114 1.610180 4 17 0 0.570769 -0.000141 -1.610163 5 17 0 3.033772 1.774719 -0.000292 6 17 0 3.034342 -1.774341 0.000259 7 35 0 -1.962725 1.902663 0.000116 8 35 0 -1.962676 -1.902721 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194237 0.3257692 0.2337928 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 1777.0706595504 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= 6.84D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000016 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) = -7469.43666056 A.U. after 14 cycles NFock= 14 Conv=0.23D-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 -0.118825913 -0.118893747 0.000021232 2 13 0.120697366 0.120739130 -0.000006694 3 17 -0.069996338 0.068742515 -0.000016809 4 17 0.068714356 -0.070004944 0.000002891 5 17 0.008678029 0.008690029 -0.009834740 6 17 0.008687401 0.008688090 0.009828626 7 35 -0.008975757 -0.008984089 -0.009009136 8 35 -0.008979144 -0.008976983 0.009014630 ------------------------------------------------------------------- Cartesian Forces: Max 0.120739130 RMS 0.056872851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083281241 RMS 0.033586118 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99980. Iteration 1 RMS(Cart)= 0.09876277 RMS(Int)= 0.09170816 Iteration 2 RMS(Cart)= 0.05888030 RMS(Int)= 0.02305830 Iteration 3 RMS(Cart)= 0.02038383 RMS(Int)= 0.00110011 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00110010 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81339 0.08209 0.47413 0.00000 0.47421 4.28760 R2 3.81360 0.08205 0.47418 0.00000 0.47426 4.28786 R3 4.09844 -0.01511 -0.07110 0.00000 -0.07110 4.02734 R4 4.09841 -0.01511 -0.07111 0.00000 -0.07111 4.02730 R5 3.81471 0.08326 0.47471 0.00000 0.47463 4.28934 R6 3.81458 0.08328 0.47468 0.00000 0.47460 4.28918 R7 4.37175 -0.01463 -0.07646 0.00000 -0.07646 4.29529 R8 4.37183 -0.01464 -0.07642 0.00000 -0.07642 4.29541 A1 1.84760 -0.04519 0.14638 0.00000 0.14651 1.99411 A2 1.92482 0.00897 -0.03541 0.00000 -0.03611 1.88871 A3 1.92470 0.00899 -0.03538 0.00000 -0.03608 1.88861 A4 1.92449 0.00900 -0.03534 0.00000 -0.03604 1.88844 A5 1.92477 0.00899 -0.03537 0.00000 -0.03607 1.88870 A6 1.91658 0.00783 0.00127 0.00000 -0.00200 1.91458 A7 1.84681 -0.04597 0.14599 0.00000 0.14620 1.99301 A8 1.92097 0.00838 -0.03714 0.00000 -0.03741 1.88355 A9 1.92092 0.00837 -0.03710 0.00000 -0.03738 1.88355 A10 1.92114 0.00836 -0.03717 0.00000 -0.03745 1.88370 A11 1.92090 0.00837 -0.03709 0.00000 -0.03737 1.88353 A12 1.93140 0.01034 0.00904 0.00000 0.00585 1.93725 A13 1.29440 0.04558 -0.14619 0.00000 -0.14636 1.14804 A14 1.29438 0.04558 -0.14619 0.00000 -0.14636 1.14803 D1 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D2 2.08147 -0.01083 0.02455 0.00000 0.02314 2.10461 D3 -2.08200 0.01084 -0.02448 0.00000 -0.02307 -2.10507 D4 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D5 -2.08169 0.01083 -0.02446 0.00000 -0.02307 -2.10476 D6 2.08195 -0.01084 0.02448 0.00000 0.02307 2.10502 D7 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D8 -2.07499 0.01203 -0.02079 0.00000 -0.01921 -2.09421 D9 2.07494 -0.01202 0.02083 0.00000 0.01925 2.09419 D10 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D11 2.07488 -0.01203 0.02084 0.00000 0.01925 2.09413 D12 -2.07496 0.01202 -0.02082 0.00000 -0.01924 -2.09420 Item Value Threshold Converged? Maximum Force 0.083281 0.000450 NO RMS Force 0.033586 0.000300 NO Maximum Displacement 0.397542 0.001800 NO RMS Displacement 0.137202 0.001200 NO Predicted change in Energy=-7.647970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.491839 1.889031 0.000016 2 13 0 1.250831 3.631801 -0.000060 3 17 0 -0.968636 4.107265 -0.000347 4 17 0 1.726591 1.412490 0.000095 5 17 0 -1.359066 1.021520 1.742788 6 17 0 -1.359566 1.021048 -1.742246 7 35 0 2.160925 4.542591 1.873061 8 35 0 2.161298 4.542054 -1.873339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.464579 0.000000 3 Cl 2.268898 2.269824 0.000000 4 Cl 2.269035 2.269734 3.811307 0.000000 5 Cl 2.131176 4.081992 3.565499 3.565266 0.000000 6 Cl 2.131155 4.082330 3.565357 3.565577 3.485034 7 Br 4.193666 2.272970 3.673325 3.673443 4.980487 8 Br 4.193701 2.273034 3.673367 3.673268 6.153333 6 7 8 6 Cl 0.000000 7 Br 6.153500 0.000000 8 Br 4.981079 3.746400 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 1.797804 -0.000060 0.000075 2 13 0 -0.666774 0.000013 -0.000057 3 17 0 0.566265 -0.000118 1.905648 4 17 0 0.566260 -0.000137 -1.905659 5 17 0 3.024555 1.742638 -0.000235 6 17 0 3.025031 -1.742396 0.000207 7 35 0 -1.954220 1.873212 0.000101 8 35 0 -1.954330 -1.873188 -0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4953890 0.3126838 0.2374378 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 1736.3894856687 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= 6.82D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000013 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) = -7469.47895928 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.061702778 -0.061727614 0.000013025 2 13 0.063727033 0.063740804 -0.000016197 3 17 0.012663416 -0.013879835 0.000002895 4 17 -0.013893218 0.012658618 -0.000003979 5 17 0.007222356 0.007230022 -0.002172450 6 17 0.007226825 0.007225471 0.002164694 7 35 -0.007618554 -0.007623286 -0.001889427 8 35 -0.007625079 -0.007624180 0.001901438 ------------------------------------------------------------------- Cartesian Forces: Max 0.063740804 RMS 0.026540628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061918146 RMS 0.023785235 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 --- 0.08882 0.08940 0.10119 0.13139 0.14450 Eigenvalues --- 0.16564 0.17088 0.17278 0.18556 0.18833 Eigenvalues --- 0.21443 0.21444 0.21483 0.21484 0.27713 Eigenvalues --- 2.17182 2.72834 2.84104 RFO step: Lambda=-6.22252092D-02 EMin= 8.88201647D-02 Quartic linear search produced a step of -0.21473. Iteration 1 RMS(Cart)= 0.12795823 RMS(Int)= 0.00991965 Iteration 2 RMS(Cart)= 0.01201766 RMS(Int)= 0.00184912 Iteration 3 RMS(Cart)= 0.00008720 RMS(Int)= 0.00184821 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00184821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28760 0.00981 -0.10183 0.05110 -0.05080 4.23680 R2 4.28786 0.00979 -0.10184 0.05110 -0.05081 4.23704 R3 4.02734 -0.00766 0.01527 -0.04081 -0.02555 4.00179 R4 4.02730 -0.00765 0.01527 -0.04080 -0.02553 4.00177 R5 4.28934 0.01120 -0.10192 0.05179 -0.05006 4.23929 R6 4.28918 0.01120 -0.10191 0.05179 -0.05005 4.23912 R7 4.29529 -0.00766 0.01642 -0.05851 -0.04210 4.25319 R8 4.29541 -0.00767 0.01641 -0.05858 -0.04217 4.25324 A1 1.99411 -0.06098 -0.03146 -0.18716 -0.22004 1.77408 A2 1.88871 0.01248 0.00775 0.03277 0.03756 1.92627 A3 1.88861 0.01250 0.00775 0.03283 0.03761 1.92622 A4 1.88844 0.01250 0.00774 0.03284 0.03761 1.92605 A5 1.88870 0.01249 0.00775 0.03280 0.03758 1.92628 A6 1.91458 0.01298 0.00043 0.06347 0.06027 1.97485 A7 1.99301 -0.06192 -0.03139 -0.18742 -0.22025 1.77276 A8 1.88355 0.01186 0.00803 0.02965 0.03428 1.91783 A9 1.88355 0.01185 0.00803 0.02962 0.03425 1.91780 A10 1.88370 0.01185 0.00804 0.02961 0.03426 1.91795 A11 1.88353 0.01186 0.00803 0.02964 0.03427 1.91779 A12 1.93725 0.01539 -0.00126 0.07315 0.06826 2.00552 A13 1.14804 0.06145 0.03143 0.18729 0.22015 1.36818 A14 1.14803 0.06145 0.03143 0.18729 0.22014 1.36817 D1 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D2 2.10461 -0.01467 -0.00497 -0.05602 -0.06115 2.04346 D3 -2.10507 0.01468 0.00495 0.05605 0.06117 -2.04390 D4 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D5 -2.10476 0.01467 0.00495 0.05602 0.06115 -2.04362 D6 2.10502 -0.01468 -0.00495 -0.05605 -0.06117 2.04386 D7 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D8 -2.09421 0.01581 0.00413 0.06018 0.06417 -2.03003 D9 2.09419 -0.01580 -0.00413 -0.06015 -0.06415 2.03003 D10 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D11 2.09413 -0.01581 -0.00413 -0.06018 -0.06418 2.02995 D12 -2.09420 0.01581 0.00413 0.06016 0.06416 -2.03004 Item Value Threshold Converged? Maximum Force 0.061918 0.000450 NO RMS Force 0.023785 0.000300 NO Maximum Displacement 0.252711 0.001800 NO RMS Displacement 0.138021 0.001200 NO Predicted change in Energy=-3.810337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.619756 1.761089 0.000035 2 13 0 1.384540 3.765530 -0.000073 3 17 0 -0.847382 3.991519 -0.000323 4 17 0 1.610834 1.533727 0.000071 5 17 0 -1.444237 0.936393 1.767683 6 17 0 -1.444686 0.935872 -1.767144 7 35 0 2.240462 4.622104 1.897109 8 35 0 2.240762 4.621564 -1.897390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.834605 0.000000 3 Cl 2.242015 2.243334 0.000000 4 Cl 2.242147 2.243247 3.476143 0.000000 5 Cl 2.117657 4.373895 3.579927 3.579765 0.000000 6 Cl 2.117644 4.374246 3.579861 3.580039 3.534827 7 Br 4.468237 2.250693 3.678677 3.678758 5.213274 8 Br 4.468233 2.250717 3.678648 3.678574 6.371222 6 7 8 6 Cl 0.000000 7 Br 6.371450 0.000000 8 Br 5.213810 3.794500 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 2.003205 -0.000026 0.000069 2 13 0 -0.831400 0.000000 -0.000058 3 17 0 0.586868 -0.000118 1.738063 4 17 0 0.586850 -0.000123 -1.738080 5 17 0 3.169434 1.767566 -0.000192 6 17 0 3.169952 -1.767261 0.000164 7 35 0 -2.042227 1.897239 0.000088 8 35 0 -2.042237 -1.897260 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5064506 0.2936531 0.2200799 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 1716.7491941969 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= 6.84D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000007 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) = -7469.52294189 A.U. after 13 cycles NFock= 13 Conv=0.13D-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 -0.029988783 -0.030012351 0.000009848 2 13 0.031074967 0.031087128 -0.000008714 3 17 0.001119100 -0.003020231 0.000001026 4 17 -0.003034995 0.001113462 -0.000001586 5 17 0.004584748 0.004589986 -0.001745248 6 17 0.004589152 0.004588505 0.001740468 7 35 -0.004171594 -0.004174132 0.000464323 8 35 -0.004172596 -0.004172367 -0.000460116 ------------------------------------------------------------------- Cartesian Forces: Max 0.031087128 RMS 0.012769277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023988195 RMS 0.009847611 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= -4.40D-02 DEPred=-3.81D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5266D+00 Trust test= 1.15D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09009 0.10119 0.12861 0.14463 Eigenvalues --- 0.16186 0.17088 0.17671 0.18349 0.19493 Eigenvalues --- 0.19813 0.19813 0.19868 0.19869 0.25906 Eigenvalues --- 2.37331 2.66241 2.84104 RFO step: Lambda=-3.15514314D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of 1.16990. Iteration 1 RMS(Cart)= 0.11498495 RMS(Int)= 0.01992620 Iteration 2 RMS(Cart)= 0.03265279 RMS(Int)= 0.00602788 Iteration 3 RMS(Cart)= 0.00041496 RMS(Int)= 0.00601333 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00601333 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00601333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23680 0.00768 -0.05943 0.01933 -0.04033 4.19647 R2 4.23704 0.00767 -0.05944 0.01932 -0.04034 4.19670 R3 4.00179 -0.00503 -0.02989 -0.02560 -0.05549 3.94631 R4 4.00177 -0.00503 -0.02987 -0.02560 -0.05547 3.94630 R5 4.23929 0.00952 -0.05856 0.02037 -0.03797 4.20131 R6 4.23912 0.00952 -0.05856 0.02037 -0.03797 4.20116 R7 4.25319 -0.00278 -0.04925 -0.00831 -0.05755 4.19564 R8 4.25324 -0.00279 -0.04934 -0.00829 -0.05763 4.19561 A1 1.77408 -0.02295 -0.25742 0.00677 -0.25533 1.51875 A2 1.92627 0.00294 0.04394 -0.01588 0.01847 1.94473 A3 1.92622 0.00294 0.04400 -0.01588 0.01851 1.94473 A4 1.92605 0.00295 0.04399 -0.01584 0.01856 1.94461 A5 1.92628 0.00294 0.04396 -0.01590 0.01847 1.94475 A6 1.97485 0.00813 0.07051 0.05097 0.11118 2.08603 A7 1.77276 -0.02399 -0.25767 0.00617 -0.25611 1.51665 A8 1.91783 0.00241 0.04010 -0.01954 0.00927 1.92710 A9 1.91780 0.00241 0.04007 -0.01952 0.00926 1.92706 A10 1.91795 0.00241 0.04008 -0.01955 0.00923 1.92718 A11 1.91779 0.00241 0.04009 -0.01951 0.00929 1.92708 A12 2.00552 0.01026 0.07986 0.06410 0.13370 2.13921 A13 1.36818 0.02347 0.25755 -0.00647 0.25572 1.62391 A14 1.36817 0.02347 0.25754 -0.00647 0.25572 1.62389 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 2.04346 -0.00737 -0.07154 -0.02132 -0.09120 1.95225 D3 -2.04390 0.00738 0.07157 0.02139 0.09130 -1.95259 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D5 -2.04362 0.00738 0.07153 0.02135 0.09124 -1.95238 D6 2.04386 -0.00738 -0.07156 -0.02138 -0.09128 1.95258 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D8 -2.03003 0.00839 0.07508 0.02711 0.09894 -1.93109 D9 2.03003 -0.00838 -0.07505 -0.02705 -0.09886 1.93118 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 2.02995 -0.00838 -0.07509 -0.02710 -0.09893 1.93101 D12 -2.03004 0.00838 0.07507 0.02706 0.09888 -1.93115 Item Value Threshold Converged? Maximum Force 0.023988 0.000450 NO RMS Force 0.009848 0.000300 NO Maximum Displacement 0.288562 0.001800 NO RMS Displacement 0.140842 0.001200 NO Predicted change in Energy=-2.942151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.752330 1.628479 0.000082 2 13 0 1.527739 3.908751 -0.000111 3 17 0 -0.694681 3.848406 -0.000285 4 17 0 1.467712 1.686406 0.000045 5 17 0 -1.495731 0.885003 1.804403 6 17 0 -1.496048 0.884421 -1.803863 7 35 0 2.281826 4.663407 1.947014 8 35 0 2.282052 4.662927 -1.947316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.224648 0.000000 3 Cl 2.220676 2.223239 0.000000 4 Cl 2.220798 2.223156 3.057808 0.000000 5 Cl 2.088295 4.641195 3.560945 3.560892 0.000000 6 Cl 2.088290 4.641484 3.560939 3.561059 3.608266 7 Br 4.712477 2.220237 3.649081 3.649111 5.344774 8 Br 4.712505 2.220219 3.649015 3.648978 6.528380 6 7 8 6 Cl 0.000000 7 Br 6.528564 0.000000 8 Br 5.345252 3.894330 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 2.203184 -0.000008 0.000054 2 13 0 -1.021465 -0.000018 -0.000056 3 17 0 0.592574 -0.000122 1.528889 4 17 0 0.592536 -0.000114 -1.528920 5 17 0 3.254667 1.804253 -0.000106 6 17 0 3.255097 -1.804013 0.000086 7 35 0 -2.088196 1.947169 0.000057 8 35 0 -2.088238 -1.947161 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5107146 0.2848749 0.2074094 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 1709.7992468865 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= 6.79D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 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) = -7469.53196644 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0052 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 -0.007643823 -0.007662587 0.000004653 2 13 0.009508107 0.009518255 0.000002507 3 17 -0.022258581 0.019798874 -0.000003215 4 17 0.019785587 -0.022263737 0.000002032 5 17 -0.000794640 -0.000792770 0.002568182 6 17 -0.000792239 -0.000793408 -0.002568458 7 35 0.001095863 0.001095962 0.004429527 8 35 0.001099725 0.001099411 -0.004435229 ------------------------------------------------------------------- Cartesian Forces: Max 0.022263737 RMS 0.009426359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016631469 RMS 0.006753566 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= -9.02D-03 DEPred=-2.94D-03 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.4270D+00 1.8612D+00 Trust test= 3.07D+00 RLast= 6.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09031 0.10119 0.11369 0.15613 Eigenvalues --- 0.16422 0.17088 0.17650 0.17650 0.17727 Eigenvalues --- 0.17728 0.17979 0.20359 0.20535 0.25131 Eigenvalues --- 2.54460 2.55081 2.84104 RFO step: Lambda=-4.83604686D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.30597. Iteration 1 RMS(Cart)= 0.04297305 RMS(Int)= 0.00149363 Iteration 2 RMS(Cart)= 0.00168268 RMS(Int)= 0.00111072 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00111072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19647 0.01459 0.01234 0.07914 0.09153 4.28800 R2 4.19670 0.01457 0.01234 0.07914 0.09154 4.28824 R3 3.94631 0.00278 0.01698 -0.00760 0.00938 3.95569 R4 3.94630 0.00278 0.01697 -0.00759 0.00938 3.95567 R5 4.20131 0.01662 0.01162 0.08019 0.09175 4.29306 R6 4.20116 0.01663 0.01162 0.08018 0.09174 4.29289 R7 4.19564 0.00463 0.01761 0.01817 0.03578 4.23142 R8 4.19561 0.00464 0.01763 0.01820 0.03583 4.23144 A1 1.51875 0.01107 0.07812 -0.00797 0.07117 1.58991 A2 1.94473 -0.00234 -0.00565 -0.00731 -0.01127 1.93347 A3 1.94473 -0.00234 -0.00566 -0.00729 -0.01126 1.93347 A4 1.94461 -0.00233 -0.00568 -0.00727 -0.01125 1.93335 A5 1.94475 -0.00234 -0.00565 -0.00731 -0.01127 1.93348 A6 2.08603 0.00082 -0.03402 0.02609 -0.00682 2.07922 A7 1.51665 0.01013 0.07836 -0.00839 0.07096 1.58761 A8 1.92710 -0.00237 -0.00284 -0.01040 -0.01112 1.91598 A9 1.92706 -0.00237 -0.00283 -0.01039 -0.01111 1.91595 A10 1.92718 -0.00237 -0.00282 -0.01042 -0.01113 1.91605 A11 1.92708 -0.00237 -0.00284 -0.01038 -0.01111 1.91597 A12 2.13921 0.00172 -0.04091 0.03497 -0.00488 2.13433 A13 1.62391 -0.01060 -0.07824 0.00818 -0.07107 1.55284 A14 1.62389 -0.01060 -0.07824 0.00818 -0.07107 1.55282 D1 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D2 1.95225 0.00169 0.02791 -0.01178 0.01547 1.96772 D3 -1.95259 -0.00169 -0.02794 0.01184 -0.01544 -1.96804 D4 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D5 -1.95238 -0.00169 -0.02792 0.01182 -0.01545 -1.96783 D6 1.95258 0.00169 0.02793 -0.01182 0.01545 1.96803 D7 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D8 -1.93109 -0.00109 -0.03027 0.01517 -0.01405 -1.94514 D9 1.93118 0.00109 0.03025 -0.01514 0.01406 1.94523 D10 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D11 1.93101 0.00109 0.03027 -0.01515 0.01406 1.94507 D12 -1.93115 -0.00109 -0.03026 0.01514 -0.01406 -1.94521 Item Value Threshold Converged? Maximum Force 0.016631 0.000450 NO RMS Force 0.006754 0.000300 NO Maximum Displacement 0.123379 0.001800 NO RMS Displacement 0.043786 0.001200 NO Predicted change in Energy=-4.902575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.738132 1.642674 0.000084 2 13 0 1.511739 3.892752 -0.000114 3 17 0 -0.759971 3.911682 -0.000288 4 17 0 1.531006 1.621132 0.000057 5 17 0 -1.487670 0.893088 1.805091 6 17 0 -1.487964 0.892491 -1.804544 7 35 0 2.275645 4.657212 1.960992 8 35 0 2.275884 4.656769 -1.961310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.181945 0.000000 3 Cl 2.269114 2.271789 0.000000 4 Cl 2.269241 2.271702 3.239629 0.000000 5 Cl 2.093259 4.610120 3.591775 3.591741 0.000000 6 Cl 2.093253 4.610397 3.591773 3.591892 3.609636 7 Br 4.692063 2.239171 3.690176 3.690194 5.324986 8 Br 4.692135 2.239181 3.690146 3.690108 6.520384 6 7 8 6 Cl 0.000000 7 Br 6.520517 0.000000 8 Br 5.325497 3.922302 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 2.181252 -0.000030 0.000048 2 13 0 -1.000693 -0.000006 -0.000053 3 17 0 0.592137 -0.000124 1.619798 4 17 0 0.592087 -0.000115 -1.619831 5 17 0 3.241418 1.804903 -0.000090 6 17 0 3.241797 -1.804733 0.000070 7 35 0 -2.081274 1.961175 0.000051 8 35 0 -2.081404 -1.961127 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4962612 0.2839606 0.2078792 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 1695.5837348683 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= 6.81D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 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) = -7469.53719848 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.003950002 -0.003964374 0.000003993 2 13 0.007946875 0.007954555 -0.000004158 3 17 -0.005113073 0.003171179 -0.000000229 4 17 0.003158973 -0.005118132 -0.000000028 5 17 0.000317411 0.000318977 0.001153296 6 17 0.000319481 0.000318475 -0.001154587 7 35 -0.001339806 -0.001340945 -0.000830552 8 35 -0.001339858 -0.001339736 0.000832265 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954555 RMS 0.003173824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079530 RMS 0.001732188 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= -5.23D-03 DEPred=-4.90D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.4000D+00 7.3086D-01 Trust test= 1.07D+00 RLast= 2.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08853 0.08882 0.10119 0.10154 0.14134 Eigenvalues --- 0.15929 0.17088 0.17243 0.18217 0.18217 Eigenvalues --- 0.18302 0.18302 0.19910 0.20279 0.25028 Eigenvalues --- 2.51711 2.59524 2.84104 RFO step: Lambda=-8.08302841D-04 EMin= 8.85295881D-02 Quartic linear search produced a step of 0.18807. Iteration 1 RMS(Cart)= 0.01306313 RMS(Int)= 0.00010774 Iteration 2 RMS(Cart)= 0.00011717 RMS(Int)= 0.00003103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28800 0.00336 0.01722 0.02688 0.04409 4.33210 R2 4.28824 0.00335 0.01722 0.02688 0.04409 4.33233 R3 3.95569 0.00077 0.00176 -0.00001 0.00176 3.95745 R4 3.95567 0.00077 0.00176 0.00000 0.00176 3.95744 R5 4.29306 0.00507 0.01725 0.02792 0.04517 4.33823 R6 4.29289 0.00508 0.01725 0.02792 0.04517 4.33807 R7 4.23142 -0.00164 0.00673 -0.02982 -0.02309 4.20833 R8 4.23144 -0.00164 0.00674 -0.02985 -0.02311 4.20833 A1 1.58991 0.00022 0.01338 -0.01528 -0.00192 1.58800 A2 1.93347 -0.00064 -0.00212 -0.00372 -0.00589 1.92758 A3 1.93347 -0.00064 -0.00212 -0.00371 -0.00588 1.92759 A4 1.93335 -0.00064 -0.00212 -0.00369 -0.00586 1.92750 A5 1.93348 -0.00064 -0.00212 -0.00373 -0.00590 1.92758 A6 2.07922 0.00185 -0.00128 0.02064 0.01930 2.09852 A7 1.58761 -0.00060 0.01335 -0.01572 -0.00240 1.58521 A8 1.91598 -0.00073 -0.00209 -0.00589 -0.00804 1.90794 A9 1.91595 -0.00073 -0.00209 -0.00588 -0.00803 1.90792 A10 1.91605 -0.00073 -0.00209 -0.00590 -0.00805 1.90799 A11 1.91597 -0.00072 -0.00209 -0.00587 -0.00802 1.90795 A12 2.13433 0.00256 -0.00092 0.02685 0.02588 2.16021 A13 1.55284 0.00019 -0.01337 0.01550 0.00216 1.55500 A14 1.55282 0.00019 -0.01337 0.01550 0.00216 1.55498 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 1.96772 -0.00071 0.00291 -0.01108 -0.00816 1.95956 D3 -1.96804 0.00072 -0.00290 0.01112 0.00822 -1.95982 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D5 -1.96783 0.00072 -0.00291 0.01110 0.00819 -1.95963 D6 1.96803 -0.00072 0.00291 -0.01111 -0.00820 1.95983 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D8 -1.94514 0.00113 -0.00264 0.01345 0.01080 -1.93434 D9 1.94523 -0.00113 0.00264 -0.01343 -0.01077 1.93447 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 1.94507 -0.00113 0.00264 -0.01344 -0.01078 1.93429 D12 -1.94521 0.00113 -0.00264 0.01343 0.01077 -1.93444 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.029364 0.001800 NO RMS Displacement 0.013030 0.001200 NO Predicted change in Energy=-5.027156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.748493 1.632306 0.000099 2 13 0 1.527272 3.908291 -0.000130 3 17 0 -0.768364 3.924666 -0.000283 4 17 0 1.543996 1.612745 0.000057 5 17 0 -1.486042 0.894760 1.816051 6 17 0 -1.486278 0.894142 -1.815499 7 35 0 2.269112 4.650646 1.964024 8 35 0 2.269333 4.650245 -1.964352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218573 0.000000 3 Cl 2.292446 2.295694 0.000000 4 Cl 2.292573 2.295607 3.269860 0.000000 5 Cl 2.094190 4.632487 3.604783 3.604784 0.000000 6 Cl 2.094185 4.632725 3.604787 3.604885 3.631551 7 Br 4.698225 2.226953 3.689419 3.689417 5.313168 8 Br 4.698330 2.226953 3.689395 3.689366 6.519046 6 7 8 6 Cl 0.000000 7 Br 6.519131 0.000000 8 Br 5.313669 3.928376 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 2.193700 -0.000038 0.000043 2 13 0 -1.024874 -0.000009 -0.000049 3 17 0 0.586681 -0.000128 1.634913 4 17 0 0.586622 -0.000115 -1.634947 5 17 0 3.236894 1.815830 -0.000056 6 17 0 3.237207 -1.815720 0.000036 7 35 0 -2.074201 1.964229 0.000038 8 35 0 -2.074389 -1.964147 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923466 0.2841023 0.2078512 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 1692.6844125279 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= 6.79D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -7469.53777947 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.000055656 0.000044270 0.000002398 2 13 0.001705151 0.001710313 -0.000001222 3 17 -0.001414235 -0.000998919 0.000000511 4 17 -0.001009948 -0.001419066 -0.000000168 5 17 0.000276176 0.000276984 0.000295795 6 17 0.000277537 0.000276818 -0.000296895 7 35 0.000054433 0.000054427 0.001725286 8 35 0.000055229 0.000055174 -0.001725705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725705 RMS 0.000873651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558889 RMS 0.000726007 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= -5.81D-04 DEPred=-5.03D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1796D-01 Trust test= 1.16D+00 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06613 0.08882 0.10119 0.11182 0.13454 Eigenvalues --- 0.16007 0.17088 0.17211 0.18168 0.18168 Eigenvalues --- 0.18263 0.18263 0.19984 0.20339 0.25500 Eigenvalues --- 2.52530 2.59886 2.84104 RFO step: Lambda=-1.37618034D-04 EMin= 6.61345017D-02 Quartic linear search produced a step of 0.14168. Iteration 1 RMS(Cart)= 0.00892051 RMS(Int)= 0.00004350 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33210 -0.00066 0.00625 0.00508 0.01133 4.34342 R2 4.33233 -0.00067 0.00625 0.00508 0.01132 4.34366 R3 3.95745 0.00006 0.00025 -0.00049 -0.00024 3.95721 R4 3.95744 0.00006 0.00025 -0.00049 -0.00024 3.95720 R5 4.33823 0.00148 0.00640 0.00618 0.01258 4.35081 R6 4.33807 0.00148 0.00640 0.00618 0.01258 4.35065 R7 4.20833 0.00156 -0.00327 0.01929 0.01602 4.22435 R8 4.20833 0.00156 -0.00327 0.01930 0.01603 4.22436 A1 1.58800 0.00012 -0.00027 -0.00552 -0.00581 1.58219 A2 1.92758 -0.00032 -0.00083 -0.00165 -0.00250 1.92508 A3 1.92759 -0.00032 -0.00083 -0.00165 -0.00250 1.92509 A4 1.92750 -0.00032 -0.00083 -0.00164 -0.00248 1.92501 A5 1.92758 -0.00033 -0.00084 -0.00166 -0.00251 1.92507 A6 2.09852 0.00093 0.00273 0.00832 0.01105 2.10957 A7 1.58521 -0.00088 -0.00034 -0.00601 -0.00636 1.57885 A8 1.90794 -0.00034 -0.00114 -0.00302 -0.00418 1.90375 A9 1.90792 -0.00034 -0.00114 -0.00301 -0.00418 1.90374 A10 1.90799 -0.00034 -0.00114 -0.00302 -0.00419 1.90380 A11 1.90795 -0.00034 -0.00114 -0.00301 -0.00417 1.90378 A12 2.16021 0.00150 0.00367 0.01244 0.01611 2.17632 A13 1.55500 0.00038 0.00031 0.00576 0.00608 1.56108 A14 1.55498 0.00038 0.00031 0.00576 0.00608 1.56106 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 1.95956 -0.00035 -0.00116 -0.00431 -0.00546 1.95410 D3 -1.95982 0.00036 0.00116 0.00434 0.00549 -1.95433 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D5 -1.95963 0.00036 0.00116 0.00432 0.00547 -1.95416 D6 1.95983 -0.00036 -0.00116 -0.00433 -0.00548 1.95435 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.93434 0.00075 0.00153 0.00597 0.00747 -1.92687 D9 1.93447 -0.00074 -0.00153 -0.00595 -0.00745 1.92702 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.93429 -0.00075 -0.00153 -0.00596 -0.00746 1.92683 D12 -1.93444 0.00074 0.00153 0.00596 0.00745 -1.92698 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.030061 0.001800 NO RMS Displacement 0.008923 0.001200 NO Predicted change in Energy=-7.679792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.754748 1.626048 0.000111 2 13 0 1.534331 3.915354 -0.000138 3 17 0 -0.768001 3.924451 -0.000276 4 17 0 1.543780 1.613109 0.000057 5 17 0 -1.485170 0.895657 1.821681 6 17 0 -1.485364 0.895031 -1.821125 7 35 0 2.267747 4.649262 1.979918 8 35 0 2.267962 4.648888 -1.980259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.237408 0.000000 3 Cl 2.298441 2.302350 0.000000 4 Cl 2.298565 2.302264 3.269042 0.000000 5 Cl 2.094064 4.642734 3.606584 3.606604 0.000000 6 Cl 2.094060 4.642942 3.606590 3.606669 3.642806 7 Br 4.711151 2.235429 3.696253 3.696242 5.310271 8 Br 4.711286 2.235434 3.696244 3.696221 6.528974 6 7 8 6 Cl 0.000000 7 Br 6.529014 0.000000 8 Br 5.310766 3.960178 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 2.202095 -0.000048 0.000041 2 13 0 -1.035313 -0.000005 -0.000047 3 17 0 0.586124 -0.000129 1.634505 4 17 0 0.586064 -0.000116 -1.634537 5 17 0 3.235210 1.821428 -0.000036 6 17 0 3.235461 -1.821378 0.000016 7 35 0 -2.072688 1.980146 0.000028 8 35 0 -2.072935 -1.980032 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4870151 0.2841514 0.2069052 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 1688.5139311852 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= 6.79D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -7469.53783406 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.001445550 0.001435163 0.000001255 2 13 0.001580353 0.001585306 -0.000001894 3 17 -0.000691483 -0.001441059 0.000000515 4 17 -0.001451527 -0.000696131 -0.000000116 5 17 0.000137102 0.000137533 0.000010932 6 17 0.000137990 0.000137531 -0.000011635 7 35 -0.000578886 -0.000579322 -0.001007425 8 35 -0.000579099 -0.000579021 0.001008368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585306 RMS 0.000860119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462253 RMS 0.000528653 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= -5.46D-05 DEPred=-7.68D-05 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.4000D+00 1.3596D-01 Trust test= 7.11D-01 RLast= 4.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05897 0.08882 0.10119 0.13254 0.15397 Eigenvalues --- 0.16085 0.17088 0.17205 0.18100 0.18101 Eigenvalues --- 0.18203 0.18203 0.20057 0.20361 0.26026 Eigenvalues --- 2.51215 2.59739 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.46179850D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77627 0.22373 Iteration 1 RMS(Cart)= 0.00285266 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34342 -0.00145 -0.00253 0.00059 -0.00194 4.34148 R2 4.34366 -0.00146 -0.00253 0.00059 -0.00194 4.34171 R3 3.95721 -0.00009 0.00005 -0.00037 -0.00031 3.95689 R4 3.95720 -0.00009 0.00005 -0.00036 -0.00031 3.95689 R5 4.35081 0.00043 -0.00281 0.00155 -0.00127 4.34955 R6 4.35065 0.00044 -0.00281 0.00155 -0.00126 4.34939 R7 4.22435 -0.00127 -0.00358 -0.00430 -0.00788 4.21647 R8 4.22436 -0.00127 -0.00359 -0.00430 -0.00789 4.21647 A1 1.58219 0.00071 0.00130 -0.00074 0.00056 1.58275 A2 1.92508 -0.00024 0.00056 -0.00115 -0.00059 1.92449 A3 1.92509 -0.00025 0.00056 -0.00115 -0.00059 1.92450 A4 1.92501 -0.00024 0.00056 -0.00115 -0.00059 1.92443 A5 1.92507 -0.00025 0.00056 -0.00116 -0.00060 1.92447 A6 2.10957 0.00034 -0.00247 0.00397 0.00149 2.11106 A7 1.57885 -0.00017 0.00142 -0.00119 0.00024 1.57909 A8 1.90375 -0.00014 0.00094 -0.00182 -0.00088 1.90288 A9 1.90374 -0.00014 0.00093 -0.00181 -0.00087 1.90287 A10 1.90380 -0.00014 0.00094 -0.00182 -0.00088 1.90292 A11 1.90378 -0.00014 0.00093 -0.00181 -0.00087 1.90291 A12 2.17632 0.00052 -0.00360 0.00613 0.00252 2.17884 A13 1.56108 -0.00027 -0.00136 0.00096 -0.00040 1.56068 A14 1.56106 -0.00027 -0.00136 0.00097 -0.00040 1.56066 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 1.95410 -0.00002 0.00122 -0.00172 -0.00050 1.95360 D3 -1.95433 0.00002 -0.00123 0.00174 0.00051 -1.95381 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 -1.95416 0.00002 -0.00122 0.00173 0.00051 -1.95366 D6 1.95435 -0.00002 0.00123 -0.00173 -0.00051 1.95384 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.92687 0.00024 -0.00167 0.00263 0.00097 -1.92591 D9 1.92702 -0.00024 0.00167 -0.00262 -0.00096 1.92606 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.92683 -0.00024 0.00167 -0.00263 -0.00096 1.92586 D12 -1.92698 0.00024 -0.00167 0.00262 0.00096 -1.92602 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.006075 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-1.456000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.753522 1.627274 0.000115 2 13 0 1.534251 3.915274 -0.000141 3 17 0 -0.767410 3.924646 -0.000274 4 17 0 1.543973 1.613700 0.000057 5 17 0 -1.482931 0.897903 1.822309 6 17 0 -1.483111 0.897276 -1.821753 7 35 0 2.264538 4.646048 1.977526 8 35 0 2.264749 4.645680 -1.977869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.235561 0.000000 3 Cl 2.297414 2.301681 0.000000 4 Cl 2.297536 2.301595 3.268481 0.000000 5 Cl 2.093898 4.639962 3.604851 3.604874 0.000000 6 Cl 2.093895 4.640157 3.604855 3.604926 3.644062 7 Br 4.704449 2.231258 3.691182 3.691169 5.302472 8 Br 4.704589 2.231261 3.691174 3.691153 6.521678 6 7 8 6 Cl 0.000000 7 Br 6.521708 0.000000 8 Br 5.302957 3.955395 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 2.199325 -0.000049 0.000041 2 13 0 -1.036236 -0.000005 -0.000046 3 17 0 0.584532 -0.000128 1.634225 4 17 0 0.584474 -0.000117 -1.634256 5 17 0 3.231007 1.822049 -0.000031 6 17 0 3.231239 -1.822012 0.000010 7 35 0 -2.069178 1.977758 0.000025 8 35 0 -2.069434 -1.977637 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4876721 0.2848980 0.2074088 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 1690.2157773825 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= 6.78D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 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) = -7469.53785207 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.001419936 0.001409593 0.000000892 2 13 0.000928184 0.000932953 -0.000001230 3 17 -0.000901293 -0.001322598 0.000000487 4 17 -0.001332882 -0.000905899 -0.000000010 5 17 0.000068597 0.000068978 0.000056460 6 17 0.000069321 0.000068965 -0.000056986 7 35 -0.000125960 -0.000126092 0.000088356 8 35 -0.000125904 -0.000125900 -0.000087969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419936 RMS 0.000676954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316529 RMS 0.000402621 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= -1.80D-05 DEPred=-1.46D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.4000D+00 3.7198D-02 Trust test= 1.24D+00 RLast= 1.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06103 0.08882 0.10119 0.12059 0.14813 Eigenvalues --- 0.16088 0.17088 0.17403 0.18100 0.18100 Eigenvalues --- 0.18206 0.18206 0.20060 0.20492 0.21349 Eigenvalues --- 2.33293 2.59740 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.19406050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44512 -0.37642 -0.06870 Iteration 1 RMS(Cart)= 0.00337331 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34148 -0.00131 -0.00009 -0.00261 -0.00270 4.33879 R2 4.34171 -0.00132 -0.00009 -0.00262 -0.00271 4.33901 R3 3.95689 0.00000 -0.00016 0.00030 0.00014 3.95704 R4 3.95689 0.00000 -0.00015 0.00030 0.00014 3.95703 R5 4.34955 0.00066 0.00030 -0.00157 -0.00127 4.34828 R6 4.34939 0.00067 0.00030 -0.00157 -0.00127 4.34812 R7 4.21647 0.00000 -0.00241 0.00094 -0.00147 4.21500 R8 4.21647 0.00000 -0.00241 0.00094 -0.00147 4.21500 A1 1.58275 0.00068 -0.00015 0.00140 0.00125 1.58400 A2 1.92449 -0.00020 -0.00043 -0.00055 -0.00099 1.92350 A3 1.92450 -0.00020 -0.00044 -0.00056 -0.00099 1.92350 A4 1.92443 -0.00020 -0.00043 -0.00055 -0.00098 1.92345 A5 1.92447 -0.00020 -0.00044 -0.00056 -0.00100 1.92347 A6 2.11106 0.00023 0.00142 0.00090 0.00233 2.11339 A7 1.57909 -0.00024 -0.00033 0.00091 0.00058 1.57967 A8 1.90288 -0.00009 -0.00068 -0.00085 -0.00153 1.90135 A9 1.90287 -0.00009 -0.00068 -0.00084 -0.00152 1.90135 A10 1.90292 -0.00009 -0.00068 -0.00085 -0.00153 1.90139 A11 1.90291 -0.00009 -0.00067 -0.00084 -0.00152 1.90139 A12 2.17884 0.00040 0.00223 0.00209 0.00431 2.18316 A13 1.56068 -0.00022 0.00024 -0.00116 -0.00091 1.55977 A14 1.56066 -0.00022 0.00024 -0.00115 -0.00091 1.55975 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 1.95360 0.00003 -0.00060 -0.00012 -0.00071 1.95288 D3 -1.95381 -0.00002 0.00061 0.00013 0.00074 -1.95308 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 -1.95366 -0.00003 0.00060 0.00012 0.00072 -1.95293 D6 1.95384 0.00003 -0.00060 -0.00013 -0.00073 1.95311 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.92591 0.00020 0.00094 0.00068 0.00162 -1.92428 D9 1.92606 -0.00020 -0.00094 -0.00068 -0.00162 1.92444 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.92586 -0.00020 -0.00094 -0.00068 -0.00162 1.92424 D12 -1.92602 0.00020 0.00094 0.00068 0.00162 -1.92440 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.007148 0.001800 NO RMS Displacement 0.003373 0.001200 NO Predicted change in Energy=-5.480459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.751926 1.628869 0.000121 2 13 0 1.533746 3.914771 -0.000146 3 17 0 -0.767241 3.924805 -0.000269 4 17 0 1.544129 1.613869 0.000056 5 17 0 -1.479874 0.900970 1.823573 6 17 0 -1.480030 0.900344 -1.823017 7 35 0 2.260765 4.642265 1.979057 8 35 0 2.260970 4.641906 -1.979406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.232591 0.000000 3 Cl 2.295986 2.301009 0.000000 4 Cl 2.296104 2.300925 3.268464 0.000000 5 Cl 2.093973 4.635822 3.602474 3.602504 0.000000 6 Cl 2.093972 4.635997 3.602477 3.602535 3.646591 7 Br 4.698197 2.230482 3.687995 3.687980 5.292811 8 Br 4.698346 2.230482 3.687991 3.687973 6.515456 6 7 8 6 Cl 0.000000 7 Br 6.515466 0.000000 8 Br 5.293281 3.958463 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 2.195858 -0.000052 0.000041 2 13 0 -1.036733 -0.000004 -0.000045 3 17 0 0.583090 -0.000126 1.634218 4 17 0 0.583034 -0.000118 -1.634246 5 17 0 3.225474 1.823301 -0.000022 6 17 0 3.225673 -1.823290 0.000000 7 35 0 -2.065037 1.979298 0.000019 8 35 0 -2.065312 -1.979164 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4870712 0.2858157 0.2077852 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 1691.1467713322 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= 6.78D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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) = -7469.53786052 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 0.001263254 0.001253077 0.000000317 2 13 0.000830877 0.000835604 -0.000000443 3 17 -0.001028227 -0.001138290 0.000000433 4 17 -0.001148224 -0.001032760 0.000000139 5 17 0.000011869 0.000012137 0.000015990 6 17 0.000012296 0.000012139 -0.000016268 7 35 0.000028988 0.000028956 0.000228057 8 35 0.000029167 0.000029138 -0.000228226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263254 RMS 0.000625871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093084 RMS 0.000363741 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= -8.44D-06 DEPred=-5.48D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-03 DXNew= 2.4000D+00 2.6086D-02 Trust test= 1.54D+00 RLast= 8.70D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05917 0.08882 0.08978 0.10119 0.13933 Eigenvalues --- 0.16090 0.17088 0.17392 0.18099 0.18099 Eigenvalues --- 0.18213 0.18213 0.19271 0.20063 0.20707 Eigenvalues --- 2.05721 2.59761 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.71182852D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40834 -1.83047 0.39589 0.02624 Iteration 1 RMS(Cart)= 0.00395182 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33879 -0.00108 -0.00328 -0.00006 -0.00334 4.33545 R2 4.33901 -0.00109 -0.00329 -0.00007 -0.00335 4.33565 R3 3.95704 0.00001 0.00034 -0.00013 0.00020 3.95724 R4 3.95703 0.00001 0.00034 -0.00013 0.00021 3.95724 R5 4.34828 0.00083 -0.00158 0.00088 -0.00070 4.34757 R6 4.34812 0.00084 -0.00158 0.00088 -0.00070 4.34742 R7 4.21500 0.00022 0.00084 -0.00011 0.00073 4.21573 R8 4.21500 0.00022 0.00084 -0.00010 0.00073 4.21573 A1 1.58400 0.00058 0.00168 0.00067 0.00235 1.58635 A2 1.92350 -0.00013 -0.00108 -0.00009 -0.00116 1.92234 A3 1.92350 -0.00013 -0.00108 -0.00008 -0.00117 1.92234 A4 1.92345 -0.00013 -0.00107 -0.00008 -0.00115 1.92229 A5 1.92347 -0.00013 -0.00109 -0.00009 -0.00118 1.92230 A6 2.11339 0.00005 0.00235 -0.00013 0.00223 2.11562 A7 1.57967 -0.00031 0.00088 0.00023 0.00111 1.58078 A8 1.90135 0.00001 -0.00167 -0.00010 -0.00177 1.89959 A9 1.90135 0.00001 -0.00167 -0.00010 -0.00176 1.89959 A10 1.90139 0.00001 -0.00167 -0.00010 -0.00177 1.89962 A11 1.90139 0.00001 -0.00166 -0.00010 -0.00176 1.89963 A12 2.18316 0.00014 0.00459 0.00017 0.00476 2.18792 A13 1.55977 -0.00014 -0.00128 -0.00045 -0.00173 1.55803 A14 1.55975 -0.00014 -0.00128 -0.00045 -0.00173 1.55802 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 1.95288 0.00008 -0.00065 0.00017 -0.00048 1.95240 D3 -1.95308 -0.00008 0.00068 -0.00016 0.00052 -1.95256 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 -1.95293 -0.00008 0.00066 -0.00017 0.00049 -1.95244 D6 1.95311 0.00008 -0.00067 0.00016 -0.00051 1.95260 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.92428 0.00010 0.00168 0.00003 0.00172 -1.92256 D9 1.92444 -0.00010 -0.00168 -0.00003 -0.00171 1.92273 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.92424 -0.00010 -0.00168 -0.00003 -0.00171 1.92253 D12 -1.92440 0.00010 0.00168 0.00003 0.00171 -1.92269 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.007783 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-4.225304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.749765 1.631029 0.000129 2 13 0 1.532842 3.913870 -0.000152 3 17 0 -0.767767 3.925177 -0.000261 4 17 0 1.544497 1.613343 0.000058 5 17 0 -1.476332 0.904529 1.824813 6 17 0 -1.476452 0.903905 -1.824259 7 35 0 2.256659 4.638146 1.981840 8 35 0 2.256855 4.637801 -1.982200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228259 0.000000 3 Cl 2.294219 2.300637 0.000000 4 Cl 2.294330 2.300556 3.269731 0.000000 5 Cl 2.094081 4.630524 3.599621 3.599660 0.000000 6 Cl 2.094081 4.630670 3.599623 3.599662 3.649072 7 Br 4.691324 2.230869 3.685675 3.685657 5.282024 8 Br 4.691489 2.230871 3.685682 3.685667 6.509021 6 7 8 6 Cl 0.000000 7 Br 6.508998 0.000000 8 Br 5.282471 3.964040 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 2.191483 -0.000057 0.000040 2 13 0 -1.036776 -0.000002 -0.000043 3 17 0 0.581879 -0.000121 1.634853 4 17 0 0.581826 -0.000119 -1.634878 5 17 0 3.219146 1.824520 -0.000010 6 17 0 3.219292 -1.824552 -0.000013 7 35 0 -2.060527 1.982097 0.000012 8 35 0 -2.060834 -1.981943 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4860384 0.2868297 0.2081562 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 1691.8545526366 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= 6.77D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 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) = -7469.53786667 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.001006629 0.000996925 -0.000000423 2 13 0.000926610 0.000931328 -0.000000549 3 17 -0.001033289 -0.000948201 0.000000317 4 17 -0.000957515 -0.001037736 0.000000286 5 17 -0.000044737 -0.000044653 -0.000022313 6 17 -0.000044715 -0.000044627 0.000022350 7 35 0.000073608 0.000073612 0.000036406 8 35 0.000073409 0.000073353 -0.000036074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037736 RMS 0.000567409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945894 RMS 0.000327545 Search for a local minimum. Step number 13 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 13 DE= -6.16D-06 DEPred=-4.23D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-03 DXNew= 2.4000D+00 2.9323D-02 Trust test= 1.46D+00 RLast= 9.77D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05914 0.08461 0.08882 0.10119 0.13680 Eigenvalues --- 0.16088 0.16763 0.17088 0.17444 0.18103 Eigenvalues --- 0.18103 0.18229 0.18229 0.20062 0.20750 Eigenvalues --- 1.76561 2.59816 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.95406557D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00982 -1.98102 1.26756 -0.27576 -0.02060 Iteration 1 RMS(Cart)= 0.00129024 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33545 -0.00082 -0.00109 -0.00057 -0.00166 4.33379 R2 4.33565 -0.00083 -0.00110 -0.00057 -0.00167 4.33398 R3 3.95724 0.00001 -0.00003 0.00021 0.00018 3.95742 R4 3.95724 0.00001 -0.00003 0.00021 0.00018 3.95742 R5 4.34757 0.00094 0.00041 0.00041 0.00081 4.34839 R6 4.34742 0.00095 0.00041 0.00041 0.00082 4.34824 R7 4.21573 0.00008 0.00016 -0.00005 0.00011 4.21584 R8 4.21573 0.00008 0.00016 -0.00007 0.00010 4.21583 A1 1.58635 0.00037 0.00121 0.00004 0.00125 1.58760 A2 1.92234 -0.00003 -0.00044 0.00005 -0.00039 1.92195 A3 1.92234 -0.00003 -0.00044 0.00005 -0.00039 1.92195 A4 1.92229 -0.00003 -0.00043 0.00006 -0.00038 1.92192 A5 1.92230 -0.00003 -0.00044 0.00005 -0.00039 1.92190 A6 2.11562 -0.00012 0.00066 -0.00019 0.00047 2.11609 A7 1.58078 -0.00045 0.00050 -0.00041 0.00008 1.58086 A8 1.89959 0.00013 -0.00065 0.00008 -0.00057 1.89901 A9 1.89959 0.00013 -0.00064 0.00008 -0.00057 1.89902 A10 1.89962 0.00013 -0.00065 0.00007 -0.00058 1.89905 A11 1.89963 0.00013 -0.00064 0.00007 -0.00057 1.89906 A12 2.18792 -0.00016 0.00170 -0.00001 0.00169 2.18961 A13 1.55803 0.00004 -0.00085 0.00019 -0.00067 1.55737 A14 1.55802 0.00004 -0.00085 0.00019 -0.00066 1.55736 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 1.95240 0.00011 -0.00006 0.00009 0.00003 1.95243 D3 -1.95256 -0.00011 0.00007 -0.00008 -0.00001 -1.95257 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 -1.95244 -0.00011 0.00006 -0.00008 -0.00002 -1.95246 D6 1.95260 0.00011 -0.00007 0.00008 0.00002 1.95261 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.92256 0.00001 0.00060 0.00006 0.00066 -1.92191 D9 1.92273 -0.00001 -0.00059 -0.00006 -0.00066 1.92207 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.92253 -0.00001 -0.00059 -0.00006 -0.00065 1.92188 D12 -1.92269 0.00001 0.00059 0.00006 0.00066 -1.92204 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.002411 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-1.177710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.748879 1.631911 0.000133 2 13 0 1.532734 3.913764 -0.000156 3 17 0 -0.768305 3.925169 -0.000255 4 17 0 1.544486 1.612805 0.000060 5 17 0 -1.475185 0.905684 1.825137 6 17 0 -1.475286 0.905064 -1.824585 7 35 0 2.255393 4.636874 1.982748 8 35 0 2.255579 4.636529 -1.983112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226858 0.000000 3 Cl 2.293341 2.301067 0.000000 4 Cl 2.293445 2.300989 3.270479 0.000000 5 Cl 2.094175 4.629020 3.598476 3.598520 0.000000 6 Cl 2.094175 4.629147 3.598478 3.598506 3.649722 7 Br 4.688946 2.230926 3.685319 3.685300 5.278621 8 Br 4.689111 2.230921 3.685326 3.685313 6.506963 6 7 8 6 Cl 0.000000 7 Br 6.506932 0.000000 8 Br 5.279045 3.965860 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 2.189811 -0.000056 0.000038 2 13 0 -1.037047 -0.000003 -0.000041 3 17 0 0.581843 -0.000116 1.635229 4 17 0 0.581793 -0.000117 -1.635250 5 17 0 3.217100 1.824840 -0.000003 6 17 0 3.217224 -1.824883 -0.000019 7 35 0 -2.059151 1.983008 0.000008 8 35 0 -2.059457 -1.982852 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4856936 0.2871422 0.2082721 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 1692.0467464032 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= 6.77D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 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) = -7469.53787023 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000868185 0.000859075 -0.000000761 2 13 0.000885425 0.000890088 0.000001015 3 17 -0.000947411 -0.000855035 0.000000283 4 17 -0.000863770 -0.000951807 0.000000396 5 17 -0.000059104 -0.000059146 -0.000037439 6 17 -0.000059297 -0.000059102 0.000037610 7 35 0.000087851 0.000087873 -0.000020261 8 35 0.000088122 0.000088054 0.000019157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951807 RMS 0.000516287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907296 RMS 0.000307452 Search for a local minimum. Step number 14 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 13 14 DE= -3.56D-06 DEPred=-1.18D-06 R= 3.02D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-03 DXNew= 2.4000D+00 1.2038D-02 Trust test= 3.02D+00 RLast= 4.01D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05712 0.07773 0.08882 0.10119 0.13230 Eigenvalues --- 0.16086 0.16658 0.17088 0.17475 0.18102 Eigenvalues --- 0.18102 0.18238 0.18238 0.20061 0.21252 Eigenvalues --- 0.54091 2.59841 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.88770604D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.94817 0.00000 -4.50785 3.21158 -0.65190 Iteration 1 RMS(Cart)= 0.00262272 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33379 -0.00070 -0.00410 -0.00162 -0.00572 4.32807 R2 4.33398 -0.00071 -0.00413 -0.00163 -0.00577 4.32822 R3 3.95742 0.00001 0.00018 0.00044 0.00062 3.95803 R4 3.95742 0.00001 0.00018 0.00044 0.00062 3.95804 R5 4.34839 0.00090 0.00264 0.00133 0.00396 4.35235 R6 4.34824 0.00091 0.00265 0.00133 0.00398 4.35222 R7 4.21584 0.00004 0.00025 -0.00018 0.00007 4.21591 R8 4.21583 0.00004 0.00024 -0.00018 0.00007 4.21590 A1 1.58760 0.00026 0.00417 -0.00045 0.00372 1.59132 A2 1.92195 0.00001 -0.00087 0.00017 -0.00070 1.92125 A3 1.92195 0.00001 -0.00087 0.00017 -0.00070 1.92125 A4 1.92192 0.00001 -0.00085 0.00018 -0.00067 1.92124 A5 1.92190 0.00001 -0.00088 0.00018 -0.00071 1.92120 A6 2.11609 -0.00017 0.00029 -0.00028 0.00000 2.11609 A7 1.58086 -0.00049 0.00100 -0.00182 -0.00083 1.58003 A8 1.89901 0.00017 -0.00122 0.00021 -0.00101 1.89801 A9 1.89902 0.00017 -0.00121 0.00021 -0.00099 1.89803 A10 1.89905 0.00017 -0.00123 0.00021 -0.00102 1.89803 A11 1.89906 0.00017 -0.00121 0.00021 -0.00100 1.89806 A12 2.18961 -0.00025 0.00316 0.00031 0.00347 2.19308 A13 1.55737 0.00011 -0.00259 0.00114 -0.00145 1.55592 A14 1.55736 0.00012 -0.00258 0.00114 -0.00144 1.55591 D1 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00006 D2 1.95243 0.00011 0.00062 0.00004 0.00067 1.95310 D3 -1.95257 -0.00011 -0.00057 -0.00003 -0.00060 -1.95318 D4 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00006 D5 -1.95246 -0.00011 -0.00060 -0.00004 -0.00064 -1.95311 D6 1.95261 0.00011 0.00058 0.00003 0.00061 1.95323 D7 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00006 D8 -1.92191 -0.00002 0.00110 0.00041 0.00151 -1.92040 D9 1.92207 0.00002 -0.00110 -0.00042 -0.00151 1.92056 D10 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00006 D11 1.92188 0.00002 -0.00109 -0.00041 -0.00150 1.92038 D12 -1.92204 -0.00002 0.00109 0.00042 0.00151 -1.92053 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-6.729251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.746525 1.634252 0.000145 2 13 0 1.532945 3.913986 -0.000164 3 17 0 -0.770196 3.924444 -0.000232 4 17 0 1.543750 1.610914 0.000071 5 17 0 -1.472984 0.907910 1.825417 6 17 0 -1.473017 0.907308 -1.824878 7 35 0 2.253204 4.634666 1.984538 8 35 0 2.253361 4.634320 -1.984927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.223843 0.000000 3 Cl 2.290315 2.303165 0.000000 4 Cl 2.290393 2.303097 3.272120 0.000000 5 Cl 2.094501 4.626537 3.595328 3.595384 0.000000 6 Cl 2.094504 4.626608 3.595331 3.595328 3.650295 7 Br 4.683874 2.230963 3.685740 3.685718 5.272430 8 Br 4.684040 2.230956 3.685761 3.685750 6.503115 6 7 8 6 Cl 0.000000 7 Br 6.503044 0.000000 8 Br 5.272772 3.969465 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 2.185718 -0.000056 0.000029 2 13 0 -1.038126 -0.000002 -0.000033 3 17 0 0.582919 -0.000094 1.636054 4 17 0 0.582878 -0.000107 -1.636066 5 17 0 3.213209 1.825101 0.000015 6 17 0 3.213247 -1.825194 -0.000035 7 35 0 -2.056801 1.984815 -0.000005 8 35 0 -2.057114 -1.984650 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4850458 0.2877038 0.2084801 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 1692.3623039544 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= 6.77D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000003 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) = -7469.53788042 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000384929 0.000378305 -0.000001685 2 13 0.000664950 0.000669379 0.000002138 3 17 -0.000592858 -0.000494144 0.000000030 4 17 -0.000500549 -0.000597071 0.000000592 5 17 -0.000079513 -0.000079951 -0.000059397 6 17 -0.000080313 -0.000079843 0.000059952 7 35 0.000101586 0.000101654 -0.000144604 8 35 0.000101768 0.000101671 0.000142973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669379 RMS 0.000322722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674527 RMS 0.000242244 Search for a local minimum. Step number 15 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 13 14 15 DE= -1.02D-05 DEPred=-6.73D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 2.4000D+00 3.6216D-02 Trust test= 1.51D+00 RLast= 1.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05684 0.07059 0.08882 0.10119 0.13095 Eigenvalues --- 0.16080 0.16571 0.17088 0.17457 0.18092 Eigenvalues --- 0.18092 0.18268 0.18268 0.20057 0.21705 Eigenvalues --- 0.31473 2.59895 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.15369452D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.56427 0.00000 -4.04998 2.53631 -0.05060 Iteration 1 RMS(Cart)= 0.00493002 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32807 -0.00030 -0.00337 -0.00137 -0.00475 4.32332 R2 4.32822 -0.00030 -0.00344 -0.00138 -0.00482 4.32340 R3 3.95803 0.00000 0.00075 -0.00011 0.00063 3.95866 R4 3.95804 0.00000 0.00075 -0.00012 0.00063 3.95867 R5 4.35235 0.00067 0.00915 -0.00070 0.00846 4.36081 R6 4.35222 0.00067 0.00918 -0.00070 0.00849 4.36071 R7 4.21591 -0.00006 -0.00162 0.00054 -0.00108 4.21483 R8 4.21590 -0.00006 -0.00165 0.00061 -0.00104 4.21485 A1 1.59132 -0.00005 0.00199 -0.00094 0.00103 1.59235 A2 1.92125 0.00009 0.00114 0.00023 0.00137 1.92262 A3 1.92125 0.00009 0.00115 0.00023 0.00137 1.92263 A4 1.92124 0.00009 0.00117 0.00022 0.00139 1.92263 A5 1.92120 0.00009 0.00115 0.00024 0.00139 1.92258 A6 2.11609 -0.00024 -0.00468 -0.00017 -0.00485 2.11125 A7 1.58003 -0.00050 -0.00389 -0.00125 -0.00513 1.57490 A8 1.89801 0.00022 0.00184 0.00029 0.00214 1.90014 A9 1.89803 0.00022 0.00185 0.00029 0.00214 1.90017 A10 1.89803 0.00022 0.00184 0.00029 0.00213 1.90016 A11 1.89806 0.00022 0.00184 0.00029 0.00213 1.90019 A12 2.19308 -0.00040 -0.00356 -0.00023 -0.00379 2.18929 A13 1.55592 0.00027 0.00095 0.00110 0.00204 1.55796 A14 1.55591 0.00027 0.00096 0.00110 0.00205 1.55797 D1 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D2 1.95310 0.00009 0.00226 -0.00010 0.00217 1.95527 D3 -1.95318 -0.00009 -0.00221 0.00009 -0.00212 -1.95530 D4 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00004 D5 -1.95311 -0.00009 -0.00224 0.00009 -0.00215 -1.95526 D6 1.95323 0.00009 0.00220 -0.00009 0.00211 1.95534 D7 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00004 D8 -1.92040 -0.00008 -0.00080 0.00010 -0.00070 -1.92110 D9 1.92056 0.00008 0.00077 -0.00011 0.00065 1.92121 D10 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D11 1.92038 0.00008 0.00081 -0.00010 0.00070 1.92108 D12 -1.92053 -0.00008 -0.00078 0.00011 -0.00067 -1.92119 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.009903 0.001800 NO RMS Displacement 0.004933 0.001200 NO Predicted change in Energy=-1.224890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.747118 1.633638 0.000147 2 13 0 1.535686 3.916742 -0.000161 3 17 0 -0.771951 3.921305 -0.000202 4 17 0 1.540596 1.609157 0.000095 5 17 0 -1.476850 0.904046 1.823199 6 17 0 -1.476842 0.903481 -1.822685 7 35 0 2.258445 4.639902 1.982088 8 35 0 2.258573 4.639528 -1.982513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228584 0.000000 3 Cl 2.287802 2.307642 0.000000 4 Cl 2.287844 2.307590 3.270153 0.000000 5 Cl 2.094835 4.634259 3.595209 3.595257 0.000000 6 Cl 2.094838 4.634292 3.595216 3.595197 3.645884 7 Br 4.690322 2.230393 3.691769 3.691750 5.285291 8 Br 4.690468 2.230405 3.691812 3.691798 6.510811 6 7 8 6 Cl 0.000000 7 Br 6.510723 0.000000 8 Br 5.285539 3.964601 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 2.188119 -0.000052 0.000016 2 13 0 -1.040465 0.000007 -0.000022 3 17 0 0.587928 -0.000060 1.635077 4 17 0 0.587898 -0.000081 -1.635076 5 17 0 3.220225 1.822883 0.000017 6 17 0 3.220204 -1.823002 -0.000033 7 35 0 -2.062659 1.982372 -0.000011 8 35 0 -2.062936 -1.982229 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4861238 0.2864761 0.2079938 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 1691.3705012924 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= 6.77D-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\Isomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -7469.53789373 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000008051 0.000005141 -0.000001614 2 13 0.000077195 0.000081182 -0.000002422 3 17 -0.000043367 -0.000046174 -0.000000352 4 17 -0.000049231 -0.000047323 0.000000377 5 17 -0.000006390 -0.000006981 -0.000001876 6 17 -0.000007225 -0.000006790 0.000002475 7 35 0.000011428 0.000011466 -0.000024975 8 35 0.000009541 0.000009479 0.000028385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081182 RMS 0.000031222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072730 RMS 0.000029854 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -1.33D-05 DEPred=-1.22D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.4000D+00 5.2993D-02 Trust test= 1.09D+00 RLast= 1.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06234 0.06697 0.08882 0.10119 0.12278 Eigenvalues --- 0.14284 0.16081 0.16786 0.17088 0.17808 Eigenvalues --- 0.18055 0.18056 0.18282 0.18282 0.20060 Eigenvalues --- 0.22413 2.59823 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.91616838D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32869 -1.10528 2.41886 -1.51751 -0.12476 Iteration 1 RMS(Cart)= 0.00077601 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32332 -0.00001 -0.00026 -0.00002 -0.00028 4.32304 R2 4.32340 -0.00002 -0.00027 -0.00002 -0.00029 4.32311 R3 3.95866 0.00000 0.00005 0.00001 0.00006 3.95872 R4 3.95867 0.00000 0.00004 0.00001 0.00006 3.95873 R5 4.36081 0.00007 0.00095 -0.00001 0.00094 4.36175 R6 4.36071 0.00007 0.00095 -0.00001 0.00094 4.36166 R7 4.21483 -0.00001 -0.00014 -0.00002 -0.00016 4.21467 R8 4.21485 -0.00002 -0.00014 -0.00006 -0.00021 4.21465 A1 1.59235 -0.00003 -0.00021 0.00000 -0.00021 1.59214 A2 1.92262 0.00001 0.00021 -0.00001 0.00020 1.92282 A3 1.92263 0.00001 0.00021 -0.00002 0.00020 1.92283 A4 1.92263 0.00001 0.00021 -0.00002 0.00019 1.92283 A5 1.92258 0.00001 0.00022 -0.00001 0.00021 1.92279 A6 2.11125 -0.00002 -0.00054 0.00005 -0.00049 2.11075 A7 1.57490 -0.00007 -0.00077 0.00000 -0.00077 1.57413 A8 1.90014 0.00003 0.00032 0.00001 0.00034 1.90048 A9 1.90017 0.00003 0.00032 0.00001 0.00033 1.90050 A10 1.90016 0.00003 0.00032 0.00001 0.00034 1.90050 A11 1.90019 0.00003 0.00032 0.00001 0.00033 1.90052 A12 2.18929 -0.00005 -0.00058 -0.00003 -0.00060 2.18869 A13 1.55796 0.00005 0.00049 0.00000 0.00049 1.55845 A14 1.55797 0.00005 0.00049 0.00000 0.00049 1.55846 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 1.95527 0.00000 0.00019 -0.00002 0.00016 1.95543 D3 -1.95530 0.00000 -0.00018 0.00001 -0.00017 -1.95547 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -1.95526 0.00000 -0.00019 0.00002 -0.00017 -1.95543 D6 1.95534 0.00000 0.00018 -0.00002 0.00016 1.95550 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -1.92110 -0.00001 -0.00011 -0.00001 -0.00012 -1.92122 D9 1.92121 0.00001 0.00010 0.00001 0.00011 1.92132 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 1.92108 0.00001 0.00011 0.00001 0.00012 1.92120 D12 -1.92119 -0.00001 -0.00010 -0.00001 -0.00011 -1.92130 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-1.633979D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2878 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2878 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3076 -DE/DX = 0.0001 ! ! R6 R(2,4) 2.3076 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.2304 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2304 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.235 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.1582 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.1584 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.1587 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.1558 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.9655 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.2352 -DE/DX = -0.0001 ! ! A8 A(3,2,7) 108.8702 -DE/DX = 0.0 ! ! A9 A(3,2,8) 108.8716 -DE/DX = 0.0 ! ! A10 A(4,2,7) 108.8712 -DE/DX = 0.0 ! ! A11 A(4,2,8) 108.8728 -DE/DX = 0.0 ! ! A12 A(7,2,8) 125.4369 -DE/DX = -0.0001 ! ! A13 A(1,3,2) 89.2648 -DE/DX = 0.0001 ! ! A14 A(1,4,2) 89.265 -DE/DX = 0.0001 ! ! D1 D(4,1,3,2) -0.0024 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.0286 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.0304 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0024 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.0281 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.0327 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0024 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -110.0707 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 110.0774 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0024 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 110.0697 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -110.0763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.747118 1.633638 0.000147 2 13 0 1.535686 3.916742 -0.000161 3 17 0 -0.771951 3.921305 -0.000202 4 17 0 1.540596 1.609157 0.000095 5 17 0 -1.476850 0.904046 1.823199 6 17 0 -1.476842 0.903481 -1.822685 7 35 0 2.258445 4.639902 1.982088 8 35 0 2.258573 4.639528 -1.982513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228584 0.000000 3 Cl 2.287802 2.307642 0.000000 4 Cl 2.287844 2.307590 3.270153 0.000000 5 Cl 2.094835 4.634259 3.595209 3.595257 0.000000 6 Cl 2.094838 4.634292 3.595216 3.595197 3.645884 7 Br 4.690322 2.230393 3.691769 3.691750 5.285291 8 Br 4.690468 2.230405 3.691812 3.691798 6.510811 6 7 8 6 Cl 0.000000 7 Br 6.510723 0.000000 8 Br 5.285539 3.964601 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 2.188119 -0.000052 0.000016 2 13 0 -1.040465 0.000007 -0.000022 3 17 0 0.587928 -0.000060 1.635077 4 17 0 0.587898 -0.000081 -1.635076 5 17 0 3.220225 1.822883 0.000017 6 17 0 3.220204 -1.823002 -0.000033 7 35 0 -2.062659 1.982372 -0.000011 8 35 0 -2.062936 -1.982229 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4861238 0.2864761 0.2079938 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92913-482.92900-101.60360-101.60360-101.54996 Alpha occ. eigenvalues -- -101.54995 -61.89213 -61.89093 -56.40836 -56.40834 Alpha occ. eigenvalues -- -56.40665 -56.40659 -56.40644 -56.40634 -56.17096 Alpha occ. eigenvalues -- -56.16746 -9.52400 -9.52398 -9.46858 -9.46857 Alpha occ. eigenvalues -- -8.60096 -8.60058 -7.28273 -7.28271 -7.28199 Alpha occ. eigenvalues -- -7.28198 -7.27849 -7.27845 -7.22896 -7.22894 Alpha occ. eigenvalues -- -7.22435 -7.22432 -7.22414 -7.22412 -6.54976 Alpha occ. eigenvalues -- -6.54976 -6.54312 -6.54311 -6.54291 -6.54289 Alpha occ. eigenvalues -- -4.24843 -4.24545 -2.80291 -2.80220 -2.80030 Alpha occ. eigenvalues -- -2.80006 -2.79916 -2.79732 -2.66623 -2.66621 Alpha occ. eigenvalues -- -2.66426 -2.66426 -2.66409 -2.66408 -2.65877 Alpha occ. eigenvalues -- -2.65877 -2.65877 -2.65877 -0.90308 -0.88053 Alpha occ. eigenvalues -- -0.83447 -0.82522 -0.78790 -0.77913 -0.50511 Alpha occ. eigenvalues -- -0.50194 -0.45669 -0.42792 -0.42548 -0.40658 Alpha occ. eigenvalues -- -0.39996 -0.39478 -0.39258 -0.36811 -0.35300 Alpha occ. eigenvalues -- -0.35145 -0.34099 -0.33428 -0.33007 -0.32774 Alpha occ. eigenvalues -- -0.31874 -0.31366 Alpha virt. eigenvalues -- -0.05368 -0.03608 -0.02616 0.01315 0.02679 Alpha virt. eigenvalues -- 0.03306 0.03671 0.05736 0.08149 0.11848 Alpha virt. eigenvalues -- 0.13227 0.14408 0.14963 0.17250 0.17916 Alpha virt. eigenvalues -- 0.19208 0.26744 0.26776 0.30568 0.31160 Alpha virt. eigenvalues -- 0.32944 0.33211 0.34258 0.36097 0.37847 Alpha virt. eigenvalues -- 0.37886 0.40115 0.41118 0.41741 0.42524 Alpha virt. eigenvalues -- 0.44348 0.44537 0.45324 0.46822 0.47173 Alpha virt. eigenvalues -- 0.47453 0.48001 0.50520 0.51023 0.52871 Alpha virt. eigenvalues -- 0.54540 0.54835 0.55078 0.56099 0.57707 Alpha virt. eigenvalues -- 0.58073 0.59788 0.62136 0.63477 0.64046 Alpha virt. eigenvalues -- 0.64911 0.65100 0.65504 0.66848 0.66896 Alpha virt. eigenvalues -- 0.67405 0.73694 0.80302 0.82054 0.82765 Alpha virt. eigenvalues -- 0.83029 0.85653 0.85747 0.86334 0.86355 Alpha virt. eigenvalues -- 0.86909 0.90694 0.91872 0.93436 0.94849 Alpha virt. eigenvalues -- 0.96724 0.98634 1.01719 1.03166 1.06476 Alpha virt. eigenvalues -- 1.09660 1.12071 1.15312 1.24868 1.28253 Alpha virt. eigenvalues -- 1.66976 1.74290 2.03077 2.06312 4.20707 Alpha virt. eigenvalues -- 4.24062 4.26605 4.28336 8.73179 8.80309 Alpha virt. eigenvalues -- 75.69866 77.00145 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92913-482.92900-101.60360-101.60360-101.54996 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00002 -0.00002 -0.00001 -0.00002 3 2PX 0.00000 -0.00002 0.00001 0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00014 7 3PX 0.00000 0.00019 -0.00007 -0.00004 0.00003 8 3PY -0.00001 0.00000 0.00000 0.00000 0.00007 9 3PZ 0.00000 0.00000 -0.00004 0.00007 0.00000 10 4S 0.00000 -0.00071 -0.00014 -0.00008 -0.00021 11 4PX 0.00000 0.00023 0.00004 0.00002 -0.00011 12 4PY 0.00119 0.00000 0.00000 0.00000 -0.00019 13 4PZ 0.00000 0.00000 0.00005 -0.00010 0.00000 14 5XX 0.00000 -0.00004 0.00006 0.00003 -0.00004 15 5YY 0.00000 0.00003 -0.00002 -0.00001 0.00000 16 5ZZ 0.00000 0.00002 0.00006 0.00003 -0.00006 17 5XY 0.00001 0.00000 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00000 0.00004 -0.00008 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S 0.00000 0.00002 -0.00002 -0.00001 0.00000 22 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 25 3S 0.00000 -0.00066 -0.00005 -0.00002 0.00002 26 3PX 0.00000 -0.00011 0.00006 0.00003 0.00002 27 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00004 0.00008 0.00000 29 4S 0.00001 0.00481 -0.00012 -0.00006 -0.00009 30 4PX 0.00000 -0.00031 -0.00003 -0.00002 -0.00005 31 4PY -0.00412 0.00001 0.00000 0.00000 0.00007 32 4PZ 0.00000 0.00000 0.00005 -0.00009 0.00000 33 5XX 0.00000 0.00016 0.00006 0.00003 0.00001 34 5YY 0.00000 -0.00005 -0.00001 0.00000 0.00000 35 5ZZ 0.00000 0.00014 0.00007 0.00004 0.00000 36 5XY -0.00014 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00004 0.00008 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.29371 0.95170 -0.00001 40 2S 0.00000 0.00003 0.00447 0.01450 0.00000 41 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 42 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 -0.00002 -0.00001 -0.00004 0.00000 44 3S 0.00000 0.00012 -0.00620 -0.02011 -0.00001 45 3PX 0.00000 -0.00006 0.00000 0.00000 0.00001 46 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00008 0.00002 0.00003 -0.00001 48 4S 0.00000 -0.00079 0.00050 0.00161 0.00003 49 4PX 0.00000 0.00050 0.00000 0.00000 -0.00001 50 4PY 0.00044 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00002 0.00001 52 5XX 0.00000 0.00001 0.00223 0.00720 0.00001 53 5YY 0.00000 0.00003 0.00223 0.00723 0.00000 54 5ZZ 0.00000 0.00002 0.00221 0.00720 0.00001 55 5XY -0.00005 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 57 5YZ -0.00003 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.95170 -0.29371 -0.00001 59 2S 0.00000 0.00003 0.01450 -0.00447 0.00000 60 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 61 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00002 0.00004 -0.00001 0.00000 63 3S 0.00000 0.00012 -0.02011 0.00621 -0.00001 64 3PX 0.00000 -0.00006 0.00000 0.00000 0.00001 65 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.00008 -0.00004 0.00000 0.00001 67 4S 0.00000 -0.00079 0.00161 -0.00049 0.00003 68 4PX 0.00000 0.00050 0.00000 0.00000 -0.00001 69 4PY 0.00044 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 71 5XX 0.00000 0.00001 0.00720 -0.00221 0.00001 72 5YY 0.00000 0.00003 0.00723 -0.00223 0.00000 73 5ZZ 0.00000 0.00002 0.00719 -0.00223 0.00001 74 5XY -0.00005 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00003 0.00000 0.00000 0.00000 76 5YZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.99164 78 2S 0.00003 0.00000 0.00000 0.00000 0.01509 79 2PX -0.00001 0.00000 0.00000 0.00000 -0.00002 80 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00007 0.00000 -0.00001 -0.00001 -0.02097 83 3PX 0.00002 -0.00002 -0.00001 -0.00001 0.00003 84 3PY -0.00002 0.00000 -0.00001 0.00000 0.00005 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00071 0.00006 0.00003 0.00001 0.00183 87 4PX 0.00004 0.00002 0.00001 0.00000 -0.00003 88 4PY 0.00009 -0.00001 -0.00001 0.00000 -0.00006 89 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 5XX 0.00007 0.00000 0.00001 0.00000 0.00749 91 5YY 0.00007 0.00000 0.00001 0.00001 0.00748 92 5ZZ 0.00006 0.00001 0.00001 0.00000 0.00750 93 5XY -0.00001 0.00000 0.00000 0.00000 -0.00001 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.09303 97 2S -0.00003 0.00000 0.00000 0.00000 0.00142 98 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00007 0.00000 -0.00001 -0.00001 -0.00197 102 3PX -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 103 3PY -0.00002 0.00000 0.00001 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00071 0.00005 0.00003 0.00001 0.00014 106 4PX -0.00004 0.00002 0.00001 0.00000 0.00002 107 4PY 0.00009 0.00000 0.00001 0.00000 0.00002 108 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 109 5XX -0.00007 0.00000 0.00001 0.00000 0.00071 110 5YY -0.00007 0.00000 0.00001 0.00001 0.00072 111 5ZZ -0.00006 0.00001 0.00001 0.00000 0.00071 112 5XY -0.00001 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S -0.70196 0.70504 0.00000 0.00000 0.00000 116 2S -0.02310 0.02300 -0.00001 -0.00001 0.00000 117 3S 0.03159 -0.03109 0.00003 0.00002 -0.00001 118 4S 0.03185 -0.03133 0.00004 0.00002 -0.00001 119 5S 0.01578 -0.01616 0.00003 0.00002 0.00001 120 6S 0.02159 -0.01896 0.00003 0.00002 -0.00004 121 7PX -0.00002 0.00001 0.00000 0.00000 0.00000 122 7PY 0.00002 -0.00002 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00006 -0.00003 0.00000 0.00000 0.00000 125 8PY -0.00006 0.00007 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX -0.00034 0.00015 0.00001 0.00001 -0.00001 128 9PY 0.00030 -0.00036 -0.00001 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00098 -0.00045 -0.00001 -0.00001 0.00001 131 10PY -0.00077 0.00112 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX -0.03053 0.02992 -0.00003 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0.40250 27 3PY 0.51080 28 3PZ 0.32208 29 4S -0.02410 30 4PX 0.09635 31 4PY 0.08649 32 4PZ 0.07657 33 5XX 0.01264 34 5YY 0.05244 35 5ZZ -0.01507 36 5XY 0.07349 37 5XZ 0.07414 38 5YZ 0.04339 39 3 Cl 1S 1.99865 40 2S 1.98851 41 2PX 1.99011 42 2PY 1.99201 43 2PZ 1.99083 44 3S 1.45629 45 3PX 1.17178 46 3PY 1.30816 47 3PZ 1.20242 48 4S 0.53795 49 4PX 0.45224 50 4PY 0.61833 51 4PZ 0.47698 52 5XX -0.00393 53 5YY -0.02392 54 5ZZ -0.00648 55 5XY 0.00074 56 5XZ 0.00701 57 5YZ 0.00166 58 4 Cl 1S 1.99865 59 2S 1.98851 60 2PX 1.99011 61 2PY 1.99201 62 2PZ 1.99083 63 3S 1.45629 64 3PX 1.17178 65 3PY 1.30816 66 3PZ 1.20243 67 4S 0.53795 68 4PX 0.45224 69 4PY 0.61833 70 4PZ 0.47698 71 5XX -0.00393 72 5YY -0.02392 73 5ZZ -0.00648 74 5XY 0.00074 75 5XZ 0.00701 76 5YZ 0.00166 77 5 Cl 1S 1.99864 78 2S 1.98841 79 2PX 1.99122 80 2PY 1.99044 81 2PZ 1.99172 82 3S 1.45714 83 3PX 1.23157 84 3PY 1.15541 85 3PZ 1.25901 86 4S 0.53681 87 4PX 0.55384 88 4PY 0.43819 89 4PZ 0.63685 90 5XX -0.01618 91 5YY -0.00420 92 5ZZ -0.02037 93 5XY 0.00450 94 5XZ 0.00058 95 5YZ 0.00152 96 6 Cl 1S 1.99864 97 2S 1.98841 98 2PX 1.99122 99 2PY 1.99044 100 2PZ 1.99172 101 3S 1.45714 102 3PX 1.23157 103 3PY 1.15541 104 3PZ 1.25901 105 4S 0.53681 106 4PX 0.55384 107 4PY 0.43819 108 4PZ 0.63685 109 5XX -0.01618 110 5YY -0.00420 111 5ZZ -0.02037 112 5XY 0.00450 113 5XZ 0.00058 114 5YZ 0.00152 115 7 Br 1S 2.00286 116 2S 2.19096 117 3S 0.73270 118 4S 1.66291 119 5S 1.19761 120 6S 0.70451 121 7PX 1.99712 122 7PY 1.99691 123 7PZ 1.99728 124 8PX 1.99340 125 8PY 1.99257 126 8PZ 1.99369 127 9PX 0.98115 128 9PY 0.89797 129 9PZ 0.99690 130 10PX 0.80890 131 10PY 0.66010 132 10PZ 0.89379 133 11XX 1.05649 134 11YY 1.05586 135 11ZZ 1.05678 136 11XY 1.99038 137 11XZ 1.99083 138 11YZ 1.99059 139 12XX 0.07987 140 12YY 0.10388 141 12ZZ 0.07279 142 12XY 0.01683 143 12XZ 0.01049 144 12YZ 0.01341 145 8 Br 1S 2.00286 146 2S 2.19096 147 3S 0.73270 148 4S 1.66291 149 5S 1.19761 150 6S 0.70452 151 7PX 1.99712 152 7PY 1.99691 153 7PZ 1.99728 154 8PX 1.99340 155 8PY 1.99257 156 8PZ 1.99369 157 9PX 0.98113 158 9PY 0.89799 159 9PZ 0.99690 160 10PX 0.80887 161 10PY 0.66013 162 10PZ 0.89379 163 11XX 1.05649 164 11YY 1.05586 165 11ZZ 1.05678 166 11XY 1.99038 167 11XZ 1.99083 168 11YZ 1.99059 169 12XX 0.07988 170 12YY 0.10387 171 12ZZ 0.07279 172 12XY 0.01683 173 12XZ 0.01049 174 12YZ 0.01341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.262424 -0.032980 0.205217 0.205199 0.417969 0.417968 2 Al -0.032980 11.282872 0.189181 0.189201 -0.003870 -0.003869 3 Cl 0.205217 0.189181 16.892029 -0.048600 -0.018497 -0.018497 4 Cl 0.205199 0.189201 -0.048600 16.892024 -0.018495 -0.018498 5 Cl 0.417969 -0.003870 -0.018497 -0.018495 16.835861 -0.017843 6 Cl 0.417968 -0.003869 -0.018497 -0.018498 -0.017843 16.835868 7 Br -0.003750 0.461614 -0.020752 -0.020753 -0.000015 -0.000003 8 Br -0.003750 0.461610 -0.020750 -0.020750 -0.000003 -0.000015 7 8 1 Al -0.003750 -0.003750 2 Al 0.461614 0.461610 3 Cl -0.020752 -0.020750 4 Cl -0.020753 -0.020750 5 Cl -0.000015 -0.000003 6 Cl -0.000003 -0.000015 7 Br 34.738958 -0.015767 8 Br -0.015767 34.738962 Mulliken charges: 1 1 Al 0.531704 2 Al 0.456241 3 Cl -0.159331 4 Cl -0.159328 5 Cl -0.195107 6 Cl -0.195111 7 Br -0.139531 8 Br -0.139536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.531704 2 Al 0.456241 3 Cl -0.159331 4 Cl -0.159328 5 Cl -0.195107 6 Cl -0.195111 7 Br -0.139531 8 Br -0.139536 Electronic spatial extent (au): = 4605.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9772 Y= 0.0000 Z= 0.0000 Tot= 0.9772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.4724 YY= -117.2379 ZZ= -108.9285 XY= 0.0003 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9262 YY= -1.6916 ZZ= 6.6178 XY= 0.0003 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -131.2893 YYY= 0.0053 ZZZ= 0.0002 XYY= -49.2860 XXY= 0.0017 XXZ= 0.0004 XZZ= -33.0879 YZZ= 0.0011 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3247.2801 YYYY= -1465.2080 ZZZZ= -524.2179 XXXY= 0.0139 XXXZ= 0.0007 YYYX= 0.0096 YYYZ= -0.0016 ZZZX= -0.0006 ZZZY= -0.0013 XXYY= -788.1152 XXZZ= -596.4271 YYZZ= -343.7203 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= 0.0020 N-N= 1.691370501292D+03 E-N=-2.117886679493D+04 KE= 7.430270972348D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.929131 583.739865 2 O -482.929005 583.705722 3 O -101.603600 136.906404 4 O -101.603600 136.906441 5 O -101.549956 136.906791 6 O -101.549955 136.906810 7 O -61.892130 119.402054 8 O -61.890927 119.465370 9 O -56.408358 117.126755 10 O -56.408341 117.127656 11 O -56.406654 117.133904 12 O -56.406589 117.138534 13 O -56.406437 117.142513 14 O -56.406343 117.148361 15 O -56.170965 79.150726 16 O -56.167463 79.149950 17 O -9.523999 21.541646 18 O -9.523977 21.542218 19 O -9.468583 21.543672 20 O -9.468574 21.544225 21 O -8.600955 27.589154 22 O -8.600582 27.599311 23 O -7.282732 20.531601 24 O -7.282708 20.536192 25 O -7.281988 20.540262 26 O -7.281983 20.542512 27 O -7.278487 20.544988 28 O -7.278454 20.550654 29 O -7.228959 20.536701 30 O -7.228945 20.538744 31 O -7.224349 20.547271 32 O -7.224324 20.551716 33 O -7.224135 20.545932 34 O -7.224117 20.549168 35 O -6.549758 26.129695 36 O -6.549756 26.129681 37 O -6.543122 26.143134 38 O -6.543106 26.147592 39 O -6.542906 26.141242 40 O -6.542892 26.145119 41 O -4.248434 10.773791 42 O -4.245453 10.772147 43 O -2.802906 9.815999 44 O -2.802202 9.808587 45 O -2.800295 9.807989 46 O -2.800064 9.815695 47 O -2.799165 9.807222 48 O -2.797320 9.806572 49 O -2.666227 21.384567 50 O -2.666210 21.384299 51 O -2.664261 21.394061 52 O -2.664260 21.395169 53 O -2.664086 21.393038 54 O -2.664084 21.395156 55 O -2.658774 21.402998 56 O -2.658774 21.402893 57 O -2.658771 21.403053 58 O -2.658771 21.402981 59 O -0.903084 2.897705 60 O -0.880531 3.162384 61 O -0.834471 3.039427 62 O -0.825217 3.138981 63 O -0.787900 3.680308 64 O -0.779133 3.825633 65 O -0.505110 2.056375 66 O -0.501938 2.139024 67 O -0.456686 2.092278 68 O -0.427924 2.073670 69 O -0.425479 2.243346 70 O -0.406582 2.466036 71 O -0.399964 2.386010 72 O -0.394784 2.263046 73 O -0.392578 2.367558 74 O -0.368109 2.522804 75 O -0.353002 2.193230 76 O -0.351445 2.192903 77 O -0.340988 2.302970 78 O -0.334276 2.370144 79 O -0.330069 2.312736 80 O -0.327740 2.344158 81 O -0.318744 2.442418 82 O -0.313661 2.485842 83 V -0.053681 2.441414 84 V -0.036076 2.615081 85 V -0.026157 1.508854 86 V 0.013152 1.460763 87 V 0.026787 1.480606 88 V 0.033059 1.622425 89 V 0.036711 1.466317 90 V 0.057360 1.327937 91 V 0.081488 1.177349 92 V 0.118476 1.097376 93 V 0.132266 1.391458 94 V 0.144083 1.485784 95 V 0.149632 1.226669 96 V 0.172501 1.506633 97 V 0.179157 1.555473 98 V 0.192077 1.186754 99 V 0.267444 1.724865 100 V 0.267759 1.484580 101 V 0.305680 1.905532 102 V 0.311597 1.886819 103 V 0.329437 1.698813 104 V 0.332109 2.071047 105 V 0.342575 1.762976 106 V 0.360971 1.682519 107 V 0.378466 1.816493 108 V 0.378859 1.865581 109 V 0.401153 2.488413 110 V 0.411183 2.050925 111 V 0.417405 2.092563 112 V 0.425241 2.193368 113 V 0.443482 2.137393 114 V 0.445366 2.135339 115 V 0.453242 2.200106 116 V 0.468219 2.470576 117 V 0.471734 2.027953 118 V 0.474535 2.896389 119 V 0.480007 2.537883 120 V 0.505200 2.432057 121 V 0.510230 2.495782 122 V 0.528711 2.700735 123 V 0.545401 2.723237 124 V 0.548348 2.914083 125 V 0.550785 2.530190 126 V 0.560994 2.292866 127 V 0.577073 2.746323 128 V 0.580734 3.062158 129 V 0.597882 2.602083 130 V 0.621356 2.843136 131 V 0.634768 2.650475 132 V 0.640457 3.152242 133 V 0.649107 2.334108 134 V 0.651003 3.038426 135 V 0.655038 2.773541 136 V 0.668476 2.902846 137 V 0.668963 3.385420 138 V 0.674048 3.127309 139 V 0.736942 2.778335 140 V 0.803024 2.648857 141 V 0.820543 2.761229 142 V 0.827650 2.646279 143 V 0.830292 2.861941 144 V 0.856532 2.625697 145 V 0.857472 2.630986 146 V 0.863344 2.697584 147 V 0.863553 2.675053 148 V 0.869092 2.558266 149 V 0.906941 2.753513 150 V 0.918719 2.757184 151 V 0.934359 2.751022 152 V 0.948489 2.999945 153 V 0.967238 2.823226 154 V 0.986343 2.654887 155 V 1.017186 2.814218 156 V 1.031657 3.111693 157 V 1.064759 3.211694 158 V 1.096604 2.790575 159 V 1.120708 3.092742 160 V 1.153122 2.938467 161 V 1.248676 3.129195 162 V 1.282532 3.205947 163 V 1.669757 6.581409 164 V 1.742898 6.626439 165 V 2.030768 6.152511 166 V 2.063124 6.161207 167 V 4.207070 14.882454 168 V 4.240616 14.815901 169 V 4.266051 14.816593 170 V 4.283358 14.829387 171 V 8.731789 33.735213 172 V 8.803086 33.938926 173 V 75.698657 347.352378 174 V 77.001451 352.414368 Total kinetic energy from orbitals= 7.430270972348D+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 -55.43173 2 Al 1 S Cor( 2S) 1.99940 -4.94472 3 Al 1 S Val( 3S) 0.58402 -0.20423 4 Al 1 S Ryd( 4S) 0.00067 0.21812 5 Al 1 S Ryd( 5S) 0.00002 1.93977 6 Al 1 px Cor( 2p) 1.99992 -2.79610 7 Al 1 px Val( 3p) 0.30677 -0.03442 8 Al 1 px Ryd( 4p) 0.00407 0.17229 9 Al 1 py Cor( 2p) 1.99996 -2.79320 10 Al 1 py Val( 3p) 0.32902 -0.01230 11 Al 1 py Ryd( 4p) 0.00611 0.17981 12 Al 1 pz Cor( 2p) 1.99992 -2.79799 13 Al 1 pz Val( 3p) 0.28914 -0.04858 14 Al 1 pz Ryd( 4p) 0.00356 0.14463 15 Al 1 dxy Ryd( 3d) 0.01401 0.54108 16 Al 1 dxz Ryd( 3d) 0.01150 0.51506 17 Al 1 dyz Ryd( 3d) 0.00879 0.42215 18 Al 1 dx2y2 Ryd( 3d) 0.01547 0.48881 19 Al 1 dz2 Ryd( 3d) 0.00512 0.48398 20 Al 2 S Cor( 1S) 2.00000 -55.46766 21 Al 2 S Cor( 2S) 1.99952 -4.91716 22 Al 2 S Val( 3S) 0.65854 -0.23757 23 Al 2 S Ryd( 4S) 0.00128 0.15308 24 Al 2 S Ryd( 5S) 0.00001 1.97904 25 Al 2 px Cor( 2p) 1.99993 -2.79953 26 Al 2 px Val( 3p) 0.33549 -0.06571 27 Al 2 px Ryd( 4p) 0.00656 0.17134 28 Al 2 py Cor( 2p) 1.99995 -2.79654 29 Al 2 py Val( 3p) 0.37244 -0.05340 30 Al 2 py Ryd( 4p) 0.01110 0.16288 31 Al 2 pz Cor( 2p) 1.99992 -2.80101 32 Al 2 pz Val( 3p) 0.31232 -0.06752 33 Al 2 pz Ryd( 4p) 0.00473 0.14899 34 Al 2 dxy Ryd( 3d) 0.01325 0.49497 35 Al 2 dxz Ryd( 3d) 0.01104 0.50703 36 Al 2 dyz Ryd( 3d) 0.00950 0.41130 37 Al 2 dx2y2 Ryd( 3d) 0.01544 0.47680 38 Al 2 dz2 Ryd( 3d) 0.00469 0.46708 39 Cl 3 S Cor( 1S) 2.00000 -100.50433 40 Cl 3 S Cor( 2S) 1.99979 -10.28814 41 Cl 3 S Val( 3S) 1.86808 -1.12228 42 Cl 3 S Ryd( 4S) 0.00062 0.73220 43 Cl 3 S Ryd( 5S) 0.00001 4.20470 44 Cl 3 px Cor( 2p) 1.99994 -7.27778 45 Cl 3 px Val( 3p) 1.76751 -0.40784 46 Cl 3 px Ryd( 4p) 0.00017 0.65993 47 Cl 3 py Cor( 2p) 1.99999 -7.27394 48 Cl 3 py Val( 3p) 1.95309 -0.39038 49 Cl 3 py Ryd( 4p) 0.00013 0.53846 50 Cl 3 pz Cor( 2p) 1.99997 -7.27725 51 Cl 3 pz Val( 3p) 1.83862 -0.41679 52 Cl 3 pz Ryd( 4p) 0.00024 0.53908 53 Cl 3 dxy Ryd( 3d) 0.00029 0.82186 54 Cl 3 dxz Ryd( 3d) 0.00335 0.98294 55 Cl 3 dyz Ryd( 3d) 0.00119 0.81837 56 Cl 3 dx2y2 Ryd( 3d) 0.00046 0.87293 57 Cl 3 dz2 Ryd( 3d) 0.00194 0.84604 58 Cl 4 S Cor( 1S) 2.00000 -100.50433 59 Cl 4 S Cor( 2S) 1.99979 -10.28814 60 Cl 4 S Val( 3S) 1.86808 -1.12228 61 Cl 4 S Ryd( 4S) 0.00062 0.73220 62 Cl 4 S Ryd( 5S) 0.00001 4.20470 63 Cl 4 px Cor( 2p) 1.99994 -7.27778 64 Cl 4 px Val( 3p) 1.76751 -0.40785 65 Cl 4 px Ryd( 4p) 0.00017 0.65993 66 Cl 4 py Cor( 2p) 1.99999 -7.27394 67 Cl 4 py Val( 3p) 1.95309 -0.39038 68 Cl 4 py Ryd( 4p) 0.00013 0.53847 69 Cl 4 pz Cor( 2p) 1.99997 -7.27725 70 Cl 4 pz Val( 3p) 1.83862 -0.41679 71 Cl 4 pz Ryd( 4p) 0.00024 0.53908 72 Cl 4 dxy Ryd( 3d) 0.00029 0.82186 73 Cl 4 dxz Ryd( 3d) 0.00335 0.98294 74 Cl 4 dyz Ryd( 3d) 0.00119 0.81837 75 Cl 4 dx2y2 Ryd( 3d) 0.00046 0.87294 76 Cl 4 dz2 Ryd( 3d) 0.00194 0.84604 77 Cl 5 S Cor( 1S) 2.00000 -100.47349 78 Cl 5 S Cor( 2S) 1.99979 -10.20735 79 Cl 5 S Val( 3S) 1.89076 -1.08046 80 Cl 5 S Ryd( 4S) 0.00015 0.70771 81 Cl 5 S Ryd( 5S) 0.00002 4.25187 82 Cl 5 px Cor( 2p) 1.99997 -7.22120 83 Cl 5 px Val( 3p) 1.88344 -0.34438 84 Cl 5 px Ryd( 4p) 0.00045 0.56276 85 Cl 5 py Cor( 2p) 1.99995 -7.22335 86 Cl 5 py Val( 3p) 1.78776 -0.36117 87 Cl 5 py Ryd( 4p) 0.00109 0.50410 88 Cl 5 pz Cor( 2p) 1.99999 -7.22032 89 Cl 5 pz Val( 3p) 1.92640 -0.33795 90 Cl 5 pz Ryd( 4p) 0.00032 0.51526 91 Cl 5 dxy Ryd( 3d) 0.00217 0.99692 92 Cl 5 dxz Ryd( 3d) 0.00033 0.86590 93 Cl 5 dyz Ryd( 3d) 0.00094 0.88474 94 Cl 5 dx2y2 Ryd( 3d) 0.00161 0.93414 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91658 96 Cl 6 S Cor( 1S) 2.00000 -100.47349 97 Cl 6 S Cor( 2S) 1.99979 -10.20735 98 Cl 6 S Val( 3S) 1.89076 -1.08046 99 Cl 6 S Ryd( 4S) 0.00015 0.70771 100 Cl 6 S Ryd( 5S) 0.00002 4.25188 101 Cl 6 px Cor( 2p) 1.99997 -7.22120 102 Cl 6 px Val( 3p) 1.88345 -0.34438 103 Cl 6 px Ryd( 4p) 0.00045 0.56276 104 Cl 6 py Cor( 2p) 1.99995 -7.22335 105 Cl 6 py Val( 3p) 1.78776 -0.36117 106 Cl 6 py Ryd( 4p) 0.00109 0.50410 107 Cl 6 pz Cor( 2p) 1.99999 -7.22032 108 Cl 6 pz Val( 3p) 1.92640 -0.33795 109 Cl 6 pz Ryd( 4p) 0.00032 0.51526 110 Cl 6 dxy Ryd( 3d) 0.00217 0.99692 111 Cl 6 dxz Ryd( 3d) 0.00033 0.86590 112 Cl 6 dyz Ryd( 3d) 0.00094 0.88474 113 Cl 6 dx2y2 Ryd( 3d) 0.00161 0.93415 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91658 115 Br 7 S Cor( 1S) 2.00000 -476.56513 116 Br 7 S Cor( 2S) 1.99992 -68.01918 117 Br 7 S Cor( 3S) 1.99979 -8.36286 118 Br 7 S Val( 4S) 1.88166 -1.15778 119 Br 7 S Ryd( 6S) 0.00023 13.39244 120 Br 7 S Ryd( 5S) 0.00021 6.36505 121 Br 7 S Ryd( 8S) 0.00000 45.01799 122 Br 7 S Ryd( 7S) 0.00000 22.06967 123 Br 7 px Cor( 2p) 1.99999 -55.08786 124 Br 7 px Cor( 3p) 1.99996 -7.85721 125 Br 7 px Val( 4p) 1.87050 -0.32080 126 Br 7 px Ryd( 5p) 0.00025 0.74923 127 Br 7 py Cor( 2p) 1.99999 -55.08898 128 Br 7 py Cor( 3p) 1.99991 -7.86059 129 Br 7 py Val( 4p) 1.72972 -0.33812 130 Br 7 py Ryd( 5p) 0.00071 0.81005 131 Br 7 pz Cor( 2p) 2.00000 -55.08747 132 Br 7 pz Cor( 3p) 1.99998 -7.85628 133 Br 7 pz Val( 4p) 1.91096 -0.31617 134 Br 7 pz Ryd( 5p) 0.00022 0.55652 135 Br 7 dxy Cor( 3d) 1.99997 -2.66415 136 Br 7 dxy Ryd( 4d) 0.00239 0.66732 137 Br 7 dxz Cor( 3d) 2.00000 -2.65990 138 Br 7 dxz Ryd( 4d) 0.00053 0.47167 139 Br 7 dyz Cor( 3d) 1.99998 -2.66311 140 Br 7 dyz Ryd( 4d) 0.00197 0.52125 141 Br 7 dx2y2 Cor( 3d) 1.99997 -2.66411 142 Br 7 dx2y2 Ryd( 4d) 0.00249 0.62379 143 Br 7 dz2 Cor( 3d) 1.99999 -2.66070 144 Br 7 dz2 Ryd( 4d) 0.00078 0.54893 145 Br 8 S Cor( 1S) 2.00000 -476.56513 146 Br 8 S Cor( 2S) 1.99992 -68.01919 147 Br 8 S Cor( 3S) 1.99979 -8.36285 148 Br 8 S Val( 4S) 1.88166 -1.15777 149 Br 8 S Ryd( 6S) 0.00023 13.38548 150 Br 8 S Ryd( 5S) 0.00021 6.37252 151 Br 8 S Ryd( 8S) 0.00000 45.01735 152 Br 8 S Ryd( 7S) 0.00000 22.06975 153 Br 8 px Cor( 2p) 1.99999 -55.08784 154 Br 8 px Cor( 3p) 1.99996 -7.85723 155 Br 8 px Val( 4p) 1.87047 -0.32080 156 Br 8 px Ryd( 5p) 0.00025 0.74925 157 Br 8 py Cor( 2p) 1.99999 -55.08896 158 Br 8 py Cor( 3p) 1.99991 -7.86062 159 Br 8 py Val( 4p) 1.72975 -0.33812 160 Br 8 py Ryd( 5p) 0.00071 0.81001 161 Br 8 pz Cor( 2p) 2.00000 -55.08745 162 Br 8 pz Cor( 3p) 1.99998 -7.85631 163 Br 8 pz Val( 4p) 1.91096 -0.31617 164 Br 8 pz Ryd( 5p) 0.00022 0.55652 165 Br 8 dxy Cor( 3d) 1.99997 -2.66415 166 Br 8 dxy Ryd( 4d) 0.00239 0.66736 167 Br 8 dxz Cor( 3d) 2.00000 -2.65990 168 Br 8 dxz Ryd( 4d) 0.00053 0.47168 169 Br 8 dyz Cor( 3d) 1.99998 -2.66311 170 Br 8 dyz Ryd( 4d) 0.00197 0.52124 171 Br 8 dx2y2 Cor( 3d) 1.99997 -2.66411 172 Br 8 dx2y2 Ryd( 4d) 0.00249 0.62373 173 Br 8 dz2 Cor( 3d) 1.99999 -2.66070 174 Br 8 dz2 Ryd( 4d) 0.00078 0.54893 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.42253 9.99920 1.50896 0.06932 11.57747 Al 2 1.24429 9.99932 1.67879 0.07760 11.75571 Cl 3 -0.43538 9.99969 7.42729 0.00840 17.43538 Cl 4 -0.43538 9.99969 7.42729 0.00840 17.43538 Cl 5 -0.49596 9.99970 7.48836 0.00789 17.49596 Cl 6 -0.49596 9.99970 7.48837 0.00789 17.49596 Br 7 -0.40206 27.99945 7.39283 0.00978 35.40206 Br 8 -0.40206 27.99945 7.39283 0.00978 35.40206 ======================================================================= * Total * 0.00000 115.99620 47.80473 0.19908 164.00000 Natural Population -------------------------------------------------------- Core 115.99620 ( 99.9967% of 116) Valence 47.80473 ( 99.5932% of 48) Natural Minimal Basis 163.80092 ( 99.8786% of 164) Natural Rydberg Basis 0.19908 ( 0.1214% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 0.92)3d( 0.05)4p( 0.01) Al 2 [core]3S( 0.66)3p( 1.02)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 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) Br 7 [core]4S( 1.88)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.88)4p( 5.51)4d( 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) 1.90 162.96317 1.03683 58 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99617 ( 99.997% of 116) Valence Lewis 46.96699 ( 97.848% of 48) ================== ============================ Total Lewis 162.96317 ( 99.368% of 164) ----------------------------------------------------- Valence non-Lewis 0.84808 ( 0.517% of 164) Rydberg non-Lewis 0.18875 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03683 ( 0.632% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96842) BD ( 1)Al 1 -Cl 3 ( 12.07%) 0.3475*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4518 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 0.0002 0.6892 0.0454 0.0000 -0.1514 0.0000 0.0889 0.0476 ( 87.93%) 0.9377*Cl 3 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5282 0.0054 0.0000 -0.0311 0.0000 0.0102 0.0178 2. (1.96842) BD ( 1)Al 1 -Cl 4 ( 12.07%) 0.3475*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4517 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 -0.0002 -0.6892 -0.0454 0.0000 0.1514 0.0000 0.0889 0.0476 ( 87.93%) 0.9377*Cl 4 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 0.5282 -0.0054 0.0000 0.0311 0.0000 0.0102 0.0178 3. (1.97728) BD ( 1)Al 1 -Cl 5 ( 17.30%) 0.4159*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 0.6958 0.0387 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 82.70%) 0.9094*Cl 5 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 -0.7327 0.0232 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0182 -0.0210 4. (1.97728) BD ( 1)Al 1 -Cl 6 ( 17.30%) 0.4159*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 -0.6958 -0.0387 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 82.70%) 0.9094*Cl 6 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 0.7328 -0.0232 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0182 -0.0210 5. (1.96833) BD ( 1)Al 2 -Cl 3 ( 11.90%) 0.3450*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4433 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 -0.0002 -0.6897 -0.0507 0.0000 -0.1477 0.0000 -0.0866 -0.0423 ( 88.10%) 0.9386*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 0.5218 -0.0043 0.0000 -0.0299 0.0000 -0.0100 -0.0177 6. (1.96834) BD ( 1)Al 2 -Cl 4 ( 11.91%) 0.3450*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4434 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 0.0002 0.6896 0.0507 0.0000 0.1477 0.0000 -0.0866 -0.0423 ( 88.09%) 0.9386*Cl 4 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 -0.5218 0.0043 0.0000 0.0299 0.0000 -0.0100 -0.0177 7. (1.97055) BD ( 1)Al 2 -Br 7 ( 20.29%) 0.4504*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 0.0001 -0.5501 0.0064 -0.0001 0.0000 0.4302 0.0314 0.0000 -0.6972 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0849 0.0639 ( 79.71%) 0.8928*Br 7 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.5000 -0.0089 0.0044 0.0003 0.0000 0.0000 0.0000 -0.3893 -0.0071 0.0000 0.0000 0.7721 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0210 8. (1.97055) BD ( 1)Al 2 -Br 8 ( 20.29%) 0.4504*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 -0.0001 0.5501 -0.0064 0.0001 0.0000 -0.4303 -0.0314 0.0000 -0.6971 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 -0.0849 -0.0639 ( 79.71%) 0.8928*Br 8 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.5000 0.0088 -0.0044 -0.0003 0.0000 0.0000 0.0000 0.3894 0.0071 0.0000 0.0000 0.7720 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0000 -0.0210 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. (1.99940) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0011 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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. (1.99996) 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. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 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. (1.99952) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 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. (1.99995) 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. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 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 22. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 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 27. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (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 31. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (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 33. (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 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (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 36. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (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 38. (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 39. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 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 41. (1.99979) CR ( 3)Br 7 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 -0.0002 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 42. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99996) CR ( 5)Br 7 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 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 6)Br 7 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 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 45. (1.99991) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 46. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 47. (1.99998) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 48. (1.99997) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (2.00000) CR (11)Br 7 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99998) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99997) CR (13)Br 7 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 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99999) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99992) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 55. (1.99979) CR ( 3)Br 8 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 0.0002 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 56. (1.99999) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99996) CR ( 5)Br 8 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 -1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR ( 6)Br 8 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 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 59. (1.99991) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 60. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99998) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 62. (1.99997) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (2.00000) CR (11)Br 8 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99997) CR (13)Br 8 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98250) LP ( 1)Cl 3 s( 55.20%)p 0.81( 44.77%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0151 0.0002 0.0000 0.0000 0.0000 0.0001 0.6689 -0.0040 0.0000 -0.0005 0.0000 0.0005 -0.0168 68. (1.95417) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0228 0.0000 0.0000 69. (1.98250) LP ( 1)Cl 4 s( 55.20%)p 0.81( 44.77%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0151 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.6689 0.0040 0.0000 0.0005 0.0000 0.0005 -0.0168 70. (1.95417) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0000 0.0000 0.0004 0.0000 0.0228 0.0000 0.0000 71. (1.98550) LP ( 1)Cl 5 s( 72.01%)p 0.39( 27.97%)d 0.00( 0.02%) 0.0000 -0.0004 0.8486 0.0006 0.0012 0.0001 0.2490 -0.0037 0.0001 0.4665 -0.0074 0.0000 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0055 0.0063 72. (1.93453) LP ( 2)Cl 5 s( 0.03%)p99.99( 99.91%)d 2.33( 0.06%) 0.0000 0.0000 0.0162 -0.0004 0.0003 0.0000 0.8693 0.0095 0.0000 -0.4934 -0.0052 0.0000 -0.0002 0.0000 -0.0118 0.0000 0.0000 -0.0216 0.0004 73. (1.92784) 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 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0214 0.0000 0.0000 74. (1.98550) LP ( 1)Cl 6 s( 72.01%)p 0.39( 27.97%)d 0.00( 0.02%) 0.0000 -0.0004 0.8486 0.0006 0.0012 0.0001 0.2490 -0.0037 -0.0001 -0.4665 0.0074 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 0.0055 0.0063 75. (1.93453) LP ( 2)Cl 6 s( 0.03%)p99.99( 99.91%)d 2.33( 0.06%) 0.0000 0.0000 0.0162 -0.0004 0.0003 0.0000 0.8693 0.0095 0.0000 0.4933 0.0052 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 -0.0216 0.0004 76. (1.92784) 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 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0214 0.0000 0.0000 77. (1.98035) LP ( 1)Br 7 s( 74.97%)p 0.33( 25.02%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8658 -0.0040 0.0022 0.0001 0.0000 0.0000 0.0001 -0.2358 -0.0015 0.0001 -0.0003 0.4411 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0046 78. (1.92053) LP ( 2)Br 7 s( 0.01%)p99.99( 99.87%)d11.06( 0.12%) 0.0000 0.0000 0.0000 0.0103 0.0005 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.8896 -0.0066 0.0000 0.0000 0.4553 -0.0038 0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0190 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0287 0.0000 -0.0011 79. (1.91350) LP ( 3)Br 7 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0001 0.0160 0.0003 -0.0315 0.0000 0.0000 0.0000 0.0000 80. (1.98035) LP ( 1)Br 8 s( 74.97%)p 0.33( 25.02%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8658 -0.0040 0.0022 0.0001 0.0000 0.0000 0.0001 -0.2358 -0.0015 -0.0001 0.0003 -0.4411 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0046 81. (1.92054) LP ( 2)Br 8 s( 0.01%)p99.99( 99.87%)d11.09( 0.12%) 0.0000 0.0000 0.0000 0.0103 0.0005 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.8895 -0.0066 0.0000 0.0000 -0.4554 0.0038 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0190 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0287 0.0000 -0.0011 82. (1.91350) LP ( 3)Br 8 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0001 0.0160 -0.0003 0.0315 0.0000 0.0000 0.0000 0.0000 83. (0.02467) RY*( 1)Al 1 s( 0.13%)p99.99( 15.18%)d99.99( 84.69%) 0.0000 0.0000 0.0278 0.0140 -0.0170 0.0000 0.2040 -0.3320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.8707 0.2980 84. (0.02179) RY*( 2)Al 1 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2229 -0.3532 0.0001 0.9086 0.0000 0.0001 0.0000 85. (0.01804) RY*( 3)Al 1 s( 0.00%)p 1.00( 23.43%)d 3.27( 76.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1757 0.4510 0.0000 0.0000 0.0000 0.8751 -0.0001 0.0000 0.0000 0.0000 86. (0.00879) 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 0.0000 1.0000 0.0000 0.0000 87. (0.00356) RY*( 5)Al 1 s( 0.00%)p 1.00( 79.44%)d 0.26( 20.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.8908 0.0000 0.0000 0.0000 -0.4534 0.0000 0.0000 0.0000 -0.0001 88. (0.00324) RY*( 6)Al 1 s( 0.49%)p64.03( 31.27%)d99.99( 68.24%) 0.0000 0.0000 0.0243 0.0504 -0.0419 0.0000 0.0218 -0.5587 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.4563 0.6886 89. (0.00193) RY*( 7)Al 1 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.9333 0.0000 0.3586 0.0000 0.0000 -0.0001 90. (0.00165) RY*( 8)Al 1 s( 6.30%)p 8.41( 53.02%)d 6.45( 40.68%) 0.0000 0.0000 -0.0146 0.2474 0.0400 0.0000 -0.0520 -0.7263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0498 -0.6358 91. (0.00043) RY*( 9)Al 1 s( 93.63%)p 0.05( 4.95%)d 0.02( 1.42%) 0.0000 0.0000 -0.0014 0.9664 -0.0479 0.0000 0.0321 0.2202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.1173 92. (0.00001) RY*(10)Al 1 s( 99.56%)p 0.00( 0.02%)d 0.00( 0.43%) 93. (0.02899) RY*( 1)Al 2 s( 0.14%)p99.99( 24.42%)d99.99( 75.44%) 0.0000 0.0000 0.0312 0.0213 0.0014 0.0000 -0.1966 0.4533 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.8250 0.2717 94. (0.02536) RY*( 2)Al 2 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.2190 0.4359 0.0000 0.8729 -0.0001 0.0001 0.0000 95. (0.02084) RY*( 3)Al 2 s( 0.00%)p 1.00( 43.32%)d 1.31( 56.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1644 -0.6373 0.0000 0.0000 0.0000 0.7529 0.0000 0.0000 0.0001 0.0000 96. (0.00950) 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 0.0000 0.0000 97. (0.00529) RY*( 5)Al 2 s( 0.00%)p 1.00( 58.79%)d 0.70( 41.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0303 0.7661 0.0000 0.0000 0.0000 0.6420 0.0000 0.0000 0.0001 0.0000 98. (0.00313) RY*( 6)Al 2 s( 15.53%)p 2.66( 41.38%)d 2.78( 43.09%) 0.0000 0.0000 0.0136 0.3937 -0.0079 0.0000 0.0012 0.6433 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0000 -0.5028 0.4220 99. (0.00198) RY*( 7)Al 2 s( 0.00%)p 1.00( 80.57%)d 0.24( 19.43%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0285 0.8971 0.0000 -0.4408 0.0000 0.0000 -0.0002 100. (0.00184) RY*( 8)Al 2 s( 4.94%)p 4.31( 21.31%)d14.92( 73.75%) 0.0000 0.0000 -0.0218 0.2212 0.0049 0.0000 0.0551 0.4583 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0390 -0.8579 101. (0.00075) RY*( 9)Al 2 s( 79.52%)p 0.21( 16.89%)d 0.05( 3.59%) 0.0000 0.0000 -0.0076 0.8916 0.0123 0.0000 -0.0329 -0.4096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1886 0.0178 102. (0.00001) RY*(10)Al 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 103. (0.00038) RY*( 1)Cl 3 s( 0.53%)p17.81( 9.48%)d99.99( 89.99%) 0.0000 0.0000 -0.0001 0.0646 0.0339 0.0000 0.0025 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.3052 0.0000 0.0537 0.0000 0.4244 -0.8467 104. (0.00033) RY*( 2)Cl 3 s( 82.86%)p 0.17( 13.92%)d 0.04( 3.22%) 0.0000 0.0000 0.0004 0.9033 0.1121 0.0000 0.0005 -0.1268 0.0000 0.0000 0.0000 0.0000 0.0122 -0.3507 0.0001 -0.0137 0.0000 -0.1179 0.1346 105. (0.00030) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.80%)d54.66( 98.20%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.1340 0.0000 0.0000 -0.0001 -0.9797 0.0001 -0.1492 -0.0001 0.0000 106. (0.00025) RY*( 4)Cl 3 s( 0.06%)p99.99( 21.52%)d99.99( 78.42%) 0.0000 0.0000 0.0004 0.0228 0.0104 0.0000 -0.0387 0.4570 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0693 -0.0001 -0.8848 0.0001 -0.0259 -0.0241 107. (0.00017) RY*( 5)Cl 3 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0221 0.0766 0.0000 0.0000 0.0000 -0.1399 0.0000 0.9869 0.0001 0.0000 108. (0.00014) RY*( 6)Cl 3 s( 11.60%)p 3.80( 44.13%)d 3.82( 44.27%) 0.0000 0.0000 -0.0083 0.3356 -0.0574 0.0000 -0.0029 0.0195 0.0000 0.0000 -0.0001 0.0000 0.0198 0.6637 -0.0001 -0.0560 0.0000 0.6541 0.1086 109. (0.00015) RY*( 7)Cl 3 s( 1.04%)p74.41( 77.43%)d20.69( 21.53%) 0.0000 0.0000 0.0001 0.1000 0.0202 0.0000 0.0187 0.8789 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0371 0.0000 0.4571 0.0001 -0.0120 0.0792 110. (0.00006) RY*( 8)Cl 3 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 111. (0.00002) RY*( 9)Cl 3 s( 7.85%)p 3.90( 30.60%)d 7.84( 61.54%) 112. (0.00000) RY*(10)Cl 3 s( 96.05%)p 0.03( 3.23%)d 0.01( 0.72%) 113. (0.00038) RY*( 1)Cl 4 s( 0.53%)p17.83( 9.48%)d99.99( 89.99%) 0.0000 0.0000 -0.0001 0.0646 0.0339 0.0000 0.0025 0.0333 0.0000 0.0000 0.0000 0.0000 0.0226 0.3052 0.0000 -0.0537 0.0000 0.4244 -0.8467 114. (0.00033) RY*( 2)Cl 4 s( 82.86%)p 0.17( 13.92%)d 0.04( 3.22%) 0.0000 0.0000 0.0004 0.9034 0.1121 0.0000 0.0005 -0.1267 0.0000 0.0000 0.0000 0.0000 -0.0122 0.3507 0.0003 0.0138 -0.0001 -0.1179 0.1345 115. (0.00030) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.79%)d54.72( 98.21%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.1339 0.0000 0.0000 0.0001 -0.9797 0.0000 0.1493 -0.0001 0.0000 116. (0.00025) RY*( 4)Cl 4 s( 0.06%)p99.99( 21.52%)d99.99( 78.42%) 0.0000 0.0000 0.0004 0.0227 0.0104 0.0000 -0.0387 0.4571 0.0000 0.0000 0.0000 0.0000 0.0011 0.0693 0.0000 0.8848 -0.0001 -0.0259 -0.0241 117. (0.00017) RY*( 5)Cl 4 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0221 -0.0766 0.0000 0.0000 0.0001 0.1400 -0.0001 0.9869 -0.0001 -0.0001 118. (0.00014) RY*( 6)Cl 4 s( 11.60%)p 3.81( 44.13%)d 3.82( 44.27%) 0.0000 0.0000 -0.0083 0.3356 -0.0574 0.0000 -0.0029 0.0195 0.0000 0.0000 -0.0001 0.0000 -0.0198 -0.6637 0.0000 0.0560 0.0001 0.6541 0.1086 119. (0.00015) RY*( 7)Cl 4 s( 1.04%)p74.47( 77.43%)d20.71( 21.53%) 0.0000 0.0000 0.0001 0.0999 0.0202 0.0000 0.0187 0.8789 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0370 0.0000 -0.4571 -0.0003 -0.0121 0.0792 120. (0.00006) RY*( 8)Cl 4 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 121. (0.00002) RY*( 9)Cl 4 s( 7.85%)p 3.90( 30.60%)d 7.84( 61.54%) 122. (0.00000) RY*(10)Cl 4 s( 96.05%)p 0.03( 3.23%)d 0.01( 0.72%) 123. (0.00023) RY*( 1)Cl 5 s( 60.80%)p 0.26( 16.01%)d 0.38( 23.19%) 0.0000 0.0000 0.0005 0.7793 -0.0256 0.0000 0.0108 -0.3874 0.0000 -0.0109 -0.0987 0.0000 0.0000 0.0000 0.3329 0.0000 0.0000 0.3391 0.0782 124. (0.00014) RY*( 2)Cl 5 s( 4.46%)p 5.05( 22.55%)d16.35( 72.99%) 0.0000 0.0000 -0.0037 0.2102 -0.0209 0.0000 -0.0067 -0.4692 0.0000 0.0172 0.0702 0.0000 0.0000 0.0000 -0.1368 0.0000 0.0000 -0.8175 -0.2072 125. (0.00012) RY*( 3)Cl 5 s( 0.79%)p77.26( 61.24%)d47.91( 37.97%) 0.0000 0.0000 0.0118 -0.0063 0.0880 0.0000 -0.0289 -0.1727 0.0000 -0.0345 -0.7619 0.0000 0.0000 0.0001 -0.5152 0.0001 0.0001 0.0302 0.3367 126. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 9.71%)d 9.29( 90.29%) 127. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 87.69%)d 0.14( 12.31%) 128. (0.00002) RY*( 6)Cl 5 s( 34.44%)p 1.41( 48.72%)d 0.49( 16.84%) 129. (0.00002) RY*( 7)Cl 5 s( 2.68%)p17.63( 47.24%)d18.69( 50.08%) 130. (0.00000) RY*( 8)Cl 5 s( 95.97%)p 0.03( 3.22%)d 0.01( 0.80%) 131. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 2.65%)d36.69( 97.35%) 132. (0.00000) RY*(10)Cl 5 s( 0.87%)p 1.47( 1.27%)d99.99( 97.86%) 133. (0.00023) RY*( 1)Cl 6 s( 60.81%)p 0.26( 16.01%)d 0.38( 23.19%) 0.0000 0.0000 0.0005 0.7794 -0.0256 0.0000 0.0108 -0.3874 0.0000 0.0108 0.0986 0.0000 0.0000 0.0000 -0.3329 0.0000 0.0000 0.3390 0.0781 134. (0.00014) RY*( 2)Cl 6 s( 4.46%)p 5.05( 22.54%)d16.36( 73.00%) 0.0000 0.0000 -0.0037 0.2102 -0.0209 0.0000 -0.0067 -0.4692 0.0000 -0.0172 -0.0701 0.0000 0.0000 0.0000 0.1369 0.0000 0.0000 -0.8175 -0.2072 135. (0.00012) RY*( 3)Cl 6 s( 0.79%)p77.28( 61.24%)d47.91( 37.97%) 0.0000 0.0000 0.0118 -0.0063 0.0880 0.0000 -0.0289 -0.1727 0.0000 0.0345 0.7619 0.0000 0.0000 0.0000 0.5151 0.0000 0.0000 0.0303 0.3367 136. (0.00009) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.72%)d 9.29( 90.28%) 137. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 87.69%)d 0.14( 12.31%) 138. (0.00002) RY*( 6)Cl 6 s( 34.44%)p 1.41( 48.72%)d 0.49( 16.84%) 139. (0.00002) RY*( 7)Cl 6 s( 2.68%)p17.62( 47.23%)d18.69( 50.09%) 140. (0.00000) RY*( 8)Cl 6 s( 95.97%)p 0.03( 3.22%)d 0.01( 0.80%) 141. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 2.65%)d36.68( 97.35%) 142. (0.00000) RY*(10)Cl 6 s( 0.87%)p 1.47( 1.27%)d99.99( 97.86%) 143. (0.00031) RY*( 1)Br 7 s( 49.45%)p 0.19( 9.48%)d 0.83( 41.06%) 0.0000 0.0000 0.0000 0.0059 0.3829 0.5895 0.0208 0.0049 0.0000 0.0000 -0.0075 -0.2266 0.0000 0.0000 -0.0243 0.2070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1404 0.0000 0.0000 0.0000 0.0000 0.0000 0.5162 0.0000 0.3528 144. (0.00021) RY*( 2)Br 7 s( 24.06%)p 0.20( 4.78%)d 2.96( 71.17%) 0.0000 0.0000 0.0000 -0.0115 0.2074 0.4378 -0.0747 -0.0133 0.0000 0.0000 -0.0096 -0.1997 0.0000 0.0000 0.0333 -0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4813 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6086 0.0000 -0.3311 145. (0.00016) RY*( 3)Br 7 s( 2.39%)p21.11( 50.52%)d19.67( 47.08%) 0.0000 0.0000 0.0000 0.0078 -0.0731 0.1322 0.0321 0.0049 0.0000 0.0000 0.0322 -0.2405 0.0000 0.0000 -0.0117 0.6680 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4311 0.0000 0.1449 146. (0.00009) RY*( 4)Br 7 s( 0.00%)p 1.00( 28.65%)d 2.49( 71.35%) 147. (0.00007) RY*( 5)Br 7 s( 0.00%)p 1.00( 59.05%)d 0.69( 40.95%) 148. (0.00005) RY*( 6)Br 7 s( 15.78%)p 5.10( 80.50%)d 0.24( 3.72%) 149. (0.00004) RY*( 7)Br 7 s( 44.10%)p 0.56( 24.88%)d 0.70( 31.02%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 12.43%)d 7.05( 87.57%) 151. (0.00001) RY*( 9)Br 7 s( 48.58%)p 0.45( 21.92%)d 0.61( 29.51%) 152. (0.00001) RY*(10)Br 7 s( 17.83%)p 0.42( 7.51%)d 4.19( 74.66%) 153. (0.00000) RY*(11)Br 7 s( 97.87%)p 0.01( 0.70%)d 0.01( 1.44%) 154. (0.00000) RY*(12)Br 7 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 155. (0.00031) RY*( 1)Br 8 s( 49.46%)p 0.19( 9.49%)d 0.83( 41.06%) 0.0000 0.0000 0.0000 0.0059 0.3831 0.5893 0.0208 0.0049 0.0000 0.0000 -0.0075 -0.2267 0.0000 0.0000 0.0243 -0.2070 0.0000 0.0000 0.0000 0.0000 0.0000 0.1403 0.0000 0.0000 0.0000 0.0000 0.0000 0.5162 0.0000 0.3527 156. (0.00021) RY*( 2)Br 8 s( 24.05%)p 0.20( 4.78%)d 2.96( 71.17%) 0.0000 0.0000 0.0000 -0.0115 0.2076 0.4376 -0.0747 -0.0133 0.0000 0.0000 -0.0096 -0.1998 0.0000 0.0000 -0.0333 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.4815 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6085 0.0000 -0.3312 157. (0.00016) RY*( 3)Br 8 s( 2.39%)p21.10( 50.52%)d19.67( 47.09%) 0.0000 0.0000 0.0000 0.0078 -0.0730 0.1323 0.0321 0.0049 0.0000 0.0000 0.0322 -0.2406 0.0000 0.0000 0.0117 -0.6679 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4313 0.0000 0.1449 158. (0.00009) RY*( 4)Br 8 s( 0.00%)p 1.00( 28.63%)d 2.49( 71.37%) 159. (0.00007) RY*( 5)Br 8 s( 0.00%)p 1.00( 59.07%)d 0.69( 40.93%) 160. (0.00005) RY*( 6)Br 8 s( 15.79%)p 5.10( 80.49%)d 0.24( 3.72%) 161. (0.00004) RY*( 7)Br 8 s( 44.10%)p 0.56( 24.89%)d 0.70( 31.01%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 12.42%)d 7.05( 87.58%) 163. (0.00001) RY*( 9)Br 8 s( 48.58%)p 0.45( 21.92%)d 0.61( 29.50%) 164. (0.00001) RY*(10)Br 8 s( 17.82%)p 0.42( 7.51%)d 4.19( 74.67%) 165. (0.00000) RY*(11)Br 8 s( 97.87%)p 0.01( 0.70%)d 0.01( 1.44%) 166. (0.00000) RY*(12)Br 8 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 167. (0.12262) BD*( 1)Al 1 -Cl 3 ( 87.93%) 0.9377*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4518 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 0.0002 0.6892 0.0454 0.0000 -0.1514 0.0000 0.0889 0.0476 ( 12.07%) -0.3475*Cl 3 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5282 0.0054 0.0000 -0.0311 0.0000 0.0102 0.0178 168. (0.12263) BD*( 1)Al 1 -Cl 4 ( 87.93%) 0.9377*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4517 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 -0.0002 -0.6892 -0.0454 0.0000 0.1514 0.0000 0.0889 0.0476 ( 12.07%) -0.3475*Cl 4 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 0.5282 -0.0054 0.0000 0.0311 0.0000 0.0102 0.0178 169. (0.07204) BD*( 1)Al 1 -Cl 5 ( 82.70%) 0.9094*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 0.6958 0.0387 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 17.30%) -0.4159*Cl 5 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 -0.7327 0.0232 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0182 -0.0210 170. (0.07204) BD*( 1)Al 1 -Cl 6 ( 82.70%) 0.9094*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 -0.6958 -0.0387 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 17.30%) -0.4159*Cl 6 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 0.7328 -0.0232 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0182 -0.0210 171. (0.14828) BD*( 1)Al 2 -Cl 3 ( 88.10%) 0.9386*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4433 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 -0.0002 -0.6897 -0.0507 0.0000 -0.1477 0.0000 -0.0866 -0.0423 ( 11.90%) -0.3450*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 0.5218 -0.0043 0.0000 -0.0299 0.0000 -0.0100 -0.0177 172. (0.14827) BD*( 1)Al 2 -Cl 4 ( 88.09%) 0.9386*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4434 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 0.0002 0.6896 0.0507 0.0000 0.1477 0.0000 -0.0866 -0.0423 ( 11.91%) -0.3450*Cl 4 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 -0.5218 0.0043 0.0000 0.0299 0.0000 -0.0100 -0.0177 173. (0.08110) BD*( 1)Al 2 -Br 7 ( 79.71%) 0.8928*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 0.0001 -0.5501 0.0064 -0.0001 0.0000 0.4302 0.0314 0.0000 -0.6972 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0849 0.0639 ( 20.29%) -0.4504*Br 7 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.5000 -0.0089 0.0044 0.0003 0.0000 0.0000 0.0000 -0.3893 -0.0071 0.0000 0.0000 0.7721 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0210 174. (0.08110) BD*( 1)Al 2 -Br 8 ( 79.71%) 0.8928*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 -0.0001 0.5501 -0.0064 0.0001 0.0000 -0.4303 -0.0314 0.0000 -0.6971 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 -0.0849 -0.0639 ( 20.29%) -0.4504*Br 8 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.5000 0.0088 -0.0044 -0.0003 0.0000 0.0000 0.0000 0.3894 0.0071 0.0000 0.0000 0.7720 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0000 -0.0210 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.4 180.0 36.7 180.0 7.7 126.3 0.0 9.3 2. BD ( 1)Al 1 -Cl 4 135.6 180.0 143.3 180.0 7.7 53.7 0.0 9.3 3. BD ( 1)Al 1 -Cl 5 90.0 60.5 90.0 57.9 2.6 -- -- -- 4. BD ( 1)Al 1 -Cl 6 90.0 299.5 90.0 302.1 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 0.0 37.2 0.0 7.7 126.4 180.0 8.7 6. BD ( 1)Al 2 -Cl 4 135.1 0.0 142.8 0.0 7.7 53.6 180.0 8.7 7. BD ( 1)Al 2 -Br 7 90.0 117.3 90.0 121.4 4.1 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 242.7 90.0 238.6 4.1 -- -- -- 67. LP ( 1)Cl 3 -- -- 1.3 0.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 178.7 359.9 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 90.0 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 61.9 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 330.4 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 298.1 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 29.6 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Br 7 -- -- 90.0 118.0 -- -- -- -- 78. LP ( 2)Br 7 -- -- 90.0 27.1 -- -- -- -- 79. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 1)Br 8 -- -- 90.0 241.9 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.0 332.9 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 44.4 180.0 36.7 180.0 7.7 126.3 0.0 9.3 168. BD*( 1)Al 1 -Cl 4 135.6 180.0 143.3 180.0 7.7 53.7 0.0 9.3 171. BD*( 1)Al 2 -Cl 3 44.9 0.0 37.2 0.0 7.7 126.4 180.0 8.7 172. BD*( 1)Al 2 -Cl 4 135.1 0.0 142.8 0.0 7.7 53.6 180.0 8.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.66 0.70 0.039 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.10 0.78 0.026 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 1.10 0.78 0.026 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.92 0.68 0.023 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.49 0.68 0.038 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Br 7 0.55 0.74 0.018 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 8 0.55 0.74 0.018 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.66 0.70 0.039 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.10 0.78 0.026 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 1.10 0.78 0.026 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.49 0.68 0.038 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 0.92 0.68 0.023 2. BD ( 1)Al 1 -Cl 4 /173. BD*( 1)Al 2 -Br 7 0.55 0.74 0.018 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 8 0.55 0.74 0.018 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 0.70 1.14 0.025 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.81 0.83 0.023 4. BD ( 1)Al 1 -Cl 6 / 85. RY*( 3)Al 1 0.70 1.14 0.025 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.81 0.83 0.023 5. BD ( 1)Al 2 -Cl 3 / 89. RY*( 7)Al 1 0.53 0.87 0.019 5. BD ( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 0.57 1.05 0.022 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.92 0.71 0.023 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.08 0.71 0.035 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 0.66 0.79 0.021 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 0.66 0.79 0.021 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.94 0.70 0.042 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 8 1.11 0.75 0.026 6. BD ( 1)Al 2 -Cl 4 / 89. RY*( 7)Al 1 0.53 0.87 0.019 6. BD ( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 0.57 1.05 0.022 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.08 0.71 0.035 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 0.92 0.71 0.023 6. BD ( 1)Al 2 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.66 0.79 0.021 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 0.66 0.79 0.021 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.94 0.70 0.042 6. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 6. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 8 1.11 0.75 0.026 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 1.40 1.02 0.034 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 2.06 0.72 0.035 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 2.06 0.72 0.035 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 0.66 0.77 0.020 8. BD ( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 1.40 1.02 0.034 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 3 2.06 0.72 0.035 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 4 2.06 0.72 0.035 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 0.66 0.77 0.020 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 1.04 4.97 0.067 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 1.04 4.97 0.067 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.81 4.96 0.059 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.81 4.96 0.059 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.66 10.70 0.075 20. CR ( 2)Cl 3 / 93. RY*( 1)Al 2 0.57 10.67 0.070 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.81 10.67 0.083 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.66 10.70 0.075 25. CR ( 2)Cl 4 / 93. RY*( 1)Al 2 0.57 10.67 0.070 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.80 10.67 0.083 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.55 10.64 0.069 30. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 1.40 10.64 0.110 30. CR ( 2)Cl 5 / 87. RY*( 5)Al 1 0.61 10.44 0.071 35. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.55 10.64 0.069 35. CR ( 2)Cl 6 / 85. RY*( 3)Al 1 1.40 10.64 0.110 35. CR ( 2)Cl 6 / 87. RY*( 5)Al 1 0.61 10.44 0.071 40. CR ( 2)Br 7 / 93. RY*( 1)Al 2 0.99 68.40 0.234 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 2.70 68.35 0.386 40. CR ( 2)Br 7 / 98. RY*( 6)Al 2 0.67 68.28 0.191 41. CR ( 3)Br 7 / 95. RY*( 3)Al 2 1.13 8.69 0.089 41. CR ( 3)Br 7 /174. BD*( 1)Al 2 -Br 8 0.65 8.45 0.068 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.99 68.40 0.234 54. CR ( 2)Br 8 / 95. RY*( 3)Al 2 2.70 68.35 0.386 54. CR ( 2)Br 8 / 98. RY*( 6)Al 2 0.67 68.28 0.191 55. CR ( 3)Br 8 / 95. RY*( 3)Al 2 1.13 8.69 0.089 55. CR ( 3)Br 8 /173. BD*( 1)Al 2 -Br 7 0.65 8.45 0.068 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 0.89 1.22 0.029 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.62 1.18 0.024 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 1.11 1.19 0.033 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.71 0.51 0.033 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Cl 6 2.71 0.51 0.033 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 7 2.73 0.47 0.032 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 8 2.73 0.47 0.032 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 0.89 1.22 0.029 69. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 0.62 1.18 0.024 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 1.11 1.19 0.033 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.71 0.51 0.033 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Cl 6 2.71 0.51 0.033 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Br 7 2.73 0.47 0.032 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 8 2.73 0.47 0.032 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.64 1.31 0.026 71. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 1.44 1.32 0.039 71. LP ( 1)Cl 5 / 87. RY*( 5)Al 1 0.93 1.12 0.029 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 6 1.04 1.01 0.029 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.17 0.77 0.037 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 0.59 0.77 0.019 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.79 0.38 0.030 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.79 0.38 0.030 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.27 0.46 0.048 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 1.26 0.75 0.028 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.76 0.76 0.033 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 6.11 0.38 0.044 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Cl 4 6.11 0.38 0.044 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.64 1.31 0.026 74. LP ( 1)Cl 6 / 85. RY*( 3)Al 1 1.44 1.32 0.039 74. LP ( 1)Cl 6 / 87. RY*( 5)Al 1 0.93 1.12 0.029 74. LP ( 1)Cl 6 /169. BD*( 1)Al 1 -Cl 5 1.04 1.01 0.029 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.17 0.77 0.037 75. LP ( 2)Cl 6 / 85. RY*( 3)Al 1 0.59 0.77 0.019 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Cl 3 2.79 0.38 0.030 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Cl 4 2.79 0.38 0.030 75. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.27 0.46 0.048 76. LP ( 3)Cl 6 / 84. RY*( 2)Al 1 1.26 0.75 0.028 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.76 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Cl 3 6.11 0.38 0.044 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Cl 4 6.11 0.38 0.044 77. LP ( 1)Br 7 / 93. RY*( 1)Al 2 1.11 1.34 0.034 77. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.47 1.29 0.060 77. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.22 1.26 0.035 77. LP ( 1)Br 7 / 98. RY*( 6)Al 2 0.69 1.23 0.026 77. LP ( 1)Br 7 /174. BD*( 1)Al 2 -Br 8 1.75 1.05 0.039 78. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.03 0.69 0.034 78. LP ( 2)Br 7 / 95. RY*( 3)Al 2 0.72 0.64 0.019 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.27 0.34 0.030 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 3.27 0.34 0.030 78. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Br 8 6.88 0.40 0.047 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.18 0.70 0.026 79. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.84 0.73 0.033 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 6.66 0.34 0.043 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 4 6.65 0.34 0.043 80. LP ( 1)Br 8 / 93. RY*( 1)Al 2 1.11 1.34 0.034 80. LP ( 1)Br 8 / 95. RY*( 3)Al 2 3.47 1.29 0.060 80. LP ( 1)Br 8 / 97. RY*( 5)Al 2 1.22 1.26 0.035 80. LP ( 1)Br 8 / 98. RY*( 6)Al 2 0.69 1.23 0.026 80. LP ( 1)Br 8 /173. BD*( 1)Al 2 -Br 7 1.75 1.05 0.039 81. LP ( 2)Br 8 / 93. RY*( 1)Al 2 2.03 0.69 0.034 81. LP ( 2)Br 8 / 95. RY*( 3)Al 2 0.72 0.64 0.019 81. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 3 3.27 0.34 0.030 81. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 4 3.27 0.34 0.030 81. LP ( 2)Br 8 /173. BD*( 1)Al 2 -Br 7 6.88 0.40 0.047 82. LP ( 3)Br 8 / 94. RY*( 2)Al 2 1.18 0.70 0.026 82. LP ( 3)Br 8 / 96. RY*( 4)Al 2 1.84 0.73 0.033 82. LP ( 3)Br 8 /171. BD*( 1)Al 2 -Cl 3 6.66 0.34 0.043 82. LP ( 3)Br 8 /172. BD*( 1)Al 2 -Cl 4 6.65 0.34 0.043 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.17 0.39 0.070 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 2.91 0.37 0.109 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 0.87 0.54 0.078 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.09 0.08 0.037 167. BD*( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 2.09 0.08 0.037 168. BD*( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 1.17 0.39 0.070 168. BD*( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 2.91 0.37 0.109 168. BD*( 1)Al 1 -Cl 4 /119. RY*( 7)Cl 4 0.87 0.54 0.078 168. BD*( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.09 0.08 0.037 168. BD*( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 2.09 0.08 0.037 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.50 0.35 0.069 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.46 0.36 0.106 171. BD*( 1)Al 2 -Cl 3 /106. RY*( 4)Cl 3 0.54 1.03 0.077 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 0.88 0.56 0.072 171. BD*( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 5.21 0.02 0.024 171. BD*( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.64 0.02 0.008 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 2.63 0.06 0.032 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 8 2.63 0.06 0.032 172. BD*( 1)Al 2 -Cl 4 / 93. RY*( 1)Al 2 1.50 0.35 0.069 172. BD*( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 3.46 0.36 0.106 172. BD*( 1)Al 2 -Cl 4 /116. RY*( 4)Cl 4 0.54 1.03 0.077 172. BD*( 1)Al 2 -Cl 4 /119. RY*( 7)Cl 4 0.88 0.56 0.072 172. BD*( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.64 0.02 0.008 172. BD*( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 5.22 0.02 0.024 172. BD*( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Br 7 2.63 0.06 0.032 172. BD*( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 8 2.63 0.06 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96842 -0.65436 168(g),172(v),169(g),170(g) 171(g),174(v),173(v) 2. BD ( 1)Al 1 -Cl 4 1.96842 -0.65434 167(g),171(v),170(g),169(g) 172(g),174(v),173(v) 3. BD ( 1)Al 1 -Cl 5 1.97728 -0.70696 167(g),168(g),170(g),85(g) 4. BD ( 1)Al 1 -Cl 6 1.97728 -0.70696 168(g),167(g),169(g),85(g) 5. BD ( 1)Al 2 -Cl 3 1.96833 -0.67001 172(g),168(v),173(g),174(g) 167(g),169(v),170(v),94(g) 89(v) 6. BD ( 1)Al 2 -Cl 4 1.96834 -0.67003 171(g),167(v),173(g),174(g) 168(g),169(v),170(v),94(g) 89(v) 7. BD ( 1)Al 2 -Br 7 1.97055 -0.69146 171(g),172(g),95(g),174(g) 8. BD ( 1)Al 2 -Br 8 1.97055 -0.69145 171(g),172(g),95(g),173(g) 9. CR ( 1)Al 1 2.00000 -55.43173 10. CR ( 2)Al 1 1.99940 -4.94516 171(v),172(v) 11. CR ( 3)Al 1 1.99992 -2.79612 12. CR ( 4)Al 1 1.99996 -2.79319 13. CR ( 5)Al 1 1.99991 -2.79797 14. CR ( 1)Al 2 2.00000 -55.46766 15. CR ( 2)Al 2 1.99952 -4.91751 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79955 17. CR ( 4)Al 2 1.99995 -2.79654 18. CR ( 5)Al 2 1.99991 -2.80099 19. CR ( 1)Cl 3 2.00000 -100.50434 20. CR ( 2)Cl 3 1.99979 -10.28925 94(v),84(v),93(v) 21. CR ( 3)Cl 3 1.99994 -7.27776 22. CR ( 4)Cl 3 1.99999 -7.27396 23. CR ( 5)Cl 3 1.99997 -7.27725 24. CR ( 1)Cl 4 2.00000 -100.50434 25. CR ( 2)Cl 4 1.99979 -10.28926 94(v),84(v),93(v) 26. CR ( 3)Cl 4 1.99994 -7.27776 27. CR ( 4)Cl 4 1.99999 -7.27396 28. CR ( 5)Cl 4 1.99997 -7.27725 29. CR ( 1)Cl 5 2.00000 -100.47351 30. CR ( 2)Cl 5 1.99978 -10.20838 85(v),87(v),83(v) 31. CR ( 3)Cl 5 1.99997 -7.22119 32. CR ( 4)Cl 5 1.99995 -7.22333 33. CR ( 5)Cl 5 1.99999 -7.22032 34. CR ( 1)Cl 6 2.00000 -100.47351 35. CR ( 2)Cl 6 1.99978 -10.20837 85(v),87(v),83(v) 36. CR ( 3)Cl 6 1.99997 -7.22119 37. CR ( 4)Cl 6 1.99995 -7.22333 38. CR ( 5)Cl 6 1.99999 -7.22031 39. CR ( 1)Br 7 2.00000 -476.56513 40. CR ( 2)Br 7 1.99992 -68.02012 95(v),93(v),98(v) 41. CR ( 3)Br 7 1.99979 -8.36380 95(v),174(v) 42. CR ( 4)Br 7 1.99999 -55.08786 43. CR ( 5)Br 7 1.99996 -7.85721 44. CR ( 6)Br 7 1.99999 -55.08898 45. CR ( 7)Br 7 1.99991 -7.86055 46. CR ( 8)Br 7 2.00000 -55.08747 47. CR ( 9)Br 7 1.99998 -7.85628 48. CR ( 10)Br 7 1.99997 -2.66415 49. CR ( 11)Br 7 2.00000 -2.65990 50. CR ( 12)Br 7 1.99998 -2.66311 51. CR ( 13)Br 7 1.99997 -2.66411 52. CR ( 14)Br 7 1.99999 -2.66070 53. CR ( 1)Br 8 2.00000 -476.56513 54. CR ( 2)Br 8 1.99992 -68.02013 95(v),93(v),98(v) 55. CR ( 3)Br 8 1.99979 -8.36379 95(v),173(v) 56. CR ( 4)Br 8 1.99999 -55.08783 57. CR ( 5)Br 8 1.99996 -7.85723 58. CR ( 6)Br 8 1.99999 -55.08895 59. CR ( 7)Br 8 1.99991 -7.86057 60. CR ( 8)Br 8 2.00000 -55.08744 61. CR ( 9)Br 8 1.99998 -7.85630 62. CR ( 10)Br 8 1.99997 -2.66415 63. CR ( 11)Br 8 2.00000 -2.65990 64. CR ( 12)Br 8 1.99998 -2.66311 65. CR ( 13)Br 8 1.99997 -2.66411 66. CR ( 14)Br 8 1.99999 -2.66070 67. LP ( 1)Cl 3 1.98250 -0.80520 94(v),84(v),93(v) 68. LP ( 2)Cl 3 1.95417 -0.39060 173(v),174(v),169(v),170(v) 69. LP ( 1)Cl 4 1.98250 -0.80520 94(v),84(v),93(v) 70. LP ( 2)Cl 4 1.95417 -0.39060 173(v),174(v),169(v),170(v) 71. LP ( 1)Cl 5 1.98550 -0.88400 85(v),170(v),87(v),83(v) 72. LP ( 2)Cl 5 1.93453 -0.33693 170(v),167(v),168(v),83(v) 85(v) 73. LP ( 3)Cl 5 1.92784 -0.33815 168(v),167(v),86(v),84(v) 74. LP ( 1)Cl 6 1.98550 -0.88400 85(v),169(v),87(v),83(v) 75. LP ( 2)Cl 6 1.93453 -0.33692 169(v),168(v),167(v),83(v) 85(v) 76. LP ( 3)Cl 6 1.92784 -0.33814 168(v),167(v),86(v),84(v) 77. LP ( 1)Br 7 1.98035 -0.96616 95(v),174(v),97(v),93(v) 98(v) 78. LP ( 2)Br 7 1.92053 -0.31492 174(v),172(v),171(v),93(v) 95(v) 79. LP ( 3)Br 7 1.91350 -0.31621 171(v),172(v),96(v),94(v) 80. LP ( 1)Br 8 1.98035 -0.96616 95(v),173(v),97(v),93(v) 98(v) 81. LP ( 2)Br 8 1.92054 -0.31492 173(v),172(v),171(v),93(v) 95(v) 82. LP ( 3)Br 8 1.91350 -0.31621 171(v),172(v),96(v),94(v) 83. RY*( 1)Al 1 0.02467 0.42961 84. RY*( 2)Al 1 0.02179 0.41155 85. RY*( 3)Al 1 0.01804 0.43501 86. RY*( 4)Al 1 0.00879 0.42215 87. RY*( 5)Al 1 0.00356 0.23247 88. RY*( 6)Al 1 0.00324 0.36122 89. RY*( 7)Al 1 0.00193 0.20230 90. RY*( 8)Al 1 0.00165 0.28980 91. RY*( 9)Al 1 0.00043 0.26264 92. RY*( 10)Al 1 0.00001 1.90574 93. RY*( 1)Al 2 0.02899 0.37605 94. RY*( 2)Al 2 0.02536 0.38185 95. RY*( 3)Al 2 0.02084 0.32655 96. RY*( 4)Al 2 0.00950 0.41130 97. RY*( 5)Al 2 0.00529 0.29053 98. RY*( 6)Al 2 0.00313 0.25907 99. RY*( 7)Al 2 0.00198 0.22870 100. RY*( 8)Al 2 0.00184 0.38237 101. RY*( 9)Al 2 0.00075 0.20391 102. RY*( 10)Al 2 0.00001 1.97833 103. RY*( 1)Cl 3 0.00038 0.75618 104. RY*( 2)Cl 3 0.00033 0.78155 105. RY*( 3)Cl 3 0.00030 0.82095 106. RY*( 4)Cl 3 0.00025 1.05917 107. RY*( 5)Cl 3 0.00017 0.80618 108. RY*( 6)Cl 3 0.00014 0.63072 109. RY*( 7)Cl 3 0.00015 0.58167 110. RY*( 8)Cl 3 0.00006 0.55181 111. RY*( 9)Cl 3 0.00002 0.88047 112. RY*( 10)Cl 3 0.00000 4.14664 113. RY*( 1)Cl 4 0.00038 0.75618 114. RY*( 2)Cl 4 0.00033 0.78154 115. RY*( 3)Cl 4 0.00030 0.82095 116. RY*( 4)Cl 4 0.00025 1.05918 117. RY*( 5)Cl 4 0.00017 0.80618 118. RY*( 6)Cl 4 0.00014 0.63071 119. RY*( 7)Cl 4 0.00015 0.58167 120. RY*( 8)Cl 4 0.00006 0.55181 121. RY*( 9)Cl 4 0.00002 0.88047 122. RY*( 10)Cl 4 0.00000 4.14665 123. RY*( 1)Cl 5 0.00023 0.82599 124. RY*( 2)Cl 5 0.00014 0.84037 125. RY*( 3)Cl 5 0.00012 0.58890 126. RY*( 4)Cl 5 0.00009 0.81733 127. RY*( 5)Cl 5 0.00006 0.59570 128. RY*( 6)Cl 5 0.00002 0.64940 129. RY*( 7)Cl 5 0.00002 0.96753 130. RY*( 8)Cl 5 0.00000 4.14573 131. RY*( 9)Cl 5 0.00001 0.85305 132. RY*( 10)Cl 5 0.00000 0.85331 133. RY*( 1)Cl 6 0.00023 0.82600 134. RY*( 2)Cl 6 0.00014 0.84036 135. RY*( 3)Cl 6 0.00012 0.58888 136. RY*( 4)Cl 6 0.00009 0.81732 137. RY*( 5)Cl 6 0.00006 0.59572 138. RY*( 6)Cl 6 0.00002 0.64941 139. RY*( 7)Cl 6 0.00002 0.96755 140. RY*( 8)Cl 6 0.00000 4.14573 141. RY*( 9)Cl 6 0.00001 0.85305 142. RY*( 10)Cl 6 0.00000 0.85331 143. RY*( 1)Br 7 0.00031 0.57146 144. RY*( 2)Br 7 0.00021 0.87124 145. RY*( 3)Br 7 0.00016 0.67397 146. RY*( 4)Br 7 0.00009 0.48608 147. RY*( 5)Br 7 0.00007 0.58969 148. RY*( 6)Br 7 0.00005 2.82081 149. RY*( 7)Br 7 0.00004 4.13448 150. RY*( 8)Br 7 0.00002 0.47371 151. RY*( 9)Br 7 0.00001 10.66466 152. RY*( 10)Br 7 0.00001 2.79806 153. RY*( 11)Br 7 0.00000 45.54534 154. RY*( 12)Br 7 0.00000 22.16243 155. RY*( 1)Br 8 0.00031 0.57146 156. RY*( 2)Br 8 0.00021 0.87125 157. RY*( 3)Br 8 0.00016 0.67399 158. RY*( 4)Br 8 0.00009 0.48609 159. RY*( 5)Br 8 0.00007 0.58969 160. RY*( 6)Br 8 0.00005 2.82009 161. RY*( 7)Br 8 0.00004 4.13476 162. RY*( 8)Br 8 0.00002 0.47370 163. RY*( 9)Br 8 0.00001 10.66628 164. RY*( 10)Br 8 0.00001 2.79762 165. RY*( 11)Br 8 0.00000 45.54441 166. RY*( 12)Br 8 0.00000 22.16250 167. BD*( 1)Al 1 -Cl 3 0.12262 0.04357 168(g),84(g),171(g),169(g) 170(g),83(g),109(g) 168. BD*( 1)Al 1 -Cl 4 0.12263 0.04356 167(g),84(g),172(g),169(g) 170(g),83(g),119(g) 169. BD*( 1)Al 1 -Cl 5 0.07204 0.12165 170. BD*( 1)Al 1 -Cl 6 0.07204 0.12165 171. BD*( 1)Al 2 -Cl 3 0.14828 0.02540 172(g),94(g),167(g),174(g) 173(g),93(g),109(g),106(g) 172. BD*( 1)Al 2 -Cl 4 0.14827 0.02541 171(g),94(g),168(g),174(g) 173(g),93(g),119(g),116(g) 173. BD*( 1)Al 2 -Br 7 0.08110 0.08204 174. BD*( 1)Al 2 -Br 8 0.08110 0.08204 ------------------------------- Total Lewis 162.96317 ( 99.3678%) Valence non-Lewis 0.84808 ( 0.5171%) Rydberg non-Lewis 0.18875 ( 0.1151%) ------------------------------- 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,-0.747117652,1.6336381465,0.000 147319|Al,1.5356855961,3.9167420452,-0.0001606011|Cl,-0.7719514541,3.9 213049183,-0.0002023047|Cl,1.5405956689,1.6091574312,0.0000950976|Cl,- 1.4768503452,0.9040456599,1.8231992156|Cl,-1.4768422074,0.903480798,-1 .8226851617|Br,2.2584450787,4.6399022707,1.9820881613|Br,2.2585730248, 4.6395281801,-1.982513006||Version=EM64W-G09RevD.01|State=1-A|HF=-7469 .5378937|RMSD=3.365e-009|RMSF=3.122e-005|Dipole=0.271833,0.2718663,-0. 0000418|Quadrupole=0.6296196,0.6280433,-1.2576629,-4.2913276,0.0005115 ,-0.0004022|PG=C01 [X(Al2Br2Cl4)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:34:02 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\Isomer4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.747117652,1.6336381465,0.000147319 Al,0,1.5356855961,3.9167420452,-0.0001606011 Cl,0,-0.7719514541,3.9213049183,-0.0002023047 Cl,0,1.5405956689,1.6091574312,0.0000950976 Cl,0,-1.4768503452,0.9040456599,1.8231992156 Cl,0,-1.4768422074,0.903480798,-1.8226851617 Br,0,2.2584450787,4.6399022707,1.9820881613 Br,0,2.2585730248,4.6395281801,-1.982513006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2878 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.2878 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0948 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.3076 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.3076 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.2304 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2304 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 91.235 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 110.1582 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.1584 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.1587 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.1558 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 120.9655 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 90.2352 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 108.8702 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 108.8716 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 108.8712 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 108.8728 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 125.4369 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.2648 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 89.265 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 112.0286 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) -112.0304 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -112.0281 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) 112.0327 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 0.0024 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) -110.0707 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) 110.0774 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(7,2,4,1) 110.0697 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) -110.0763 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 -0.747118 1.633638 0.000147 2 13 0 1.535686 3.916742 -0.000161 3 17 0 -0.771951 3.921305 -0.000202 4 17 0 1.540596 1.609157 0.000095 5 17 0 -1.476850 0.904046 1.823199 6 17 0 -1.476842 0.903481 -1.822685 7 35 0 2.258445 4.639902 1.982088 8 35 0 2.258573 4.639528 -1.982513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228584 0.000000 3 Cl 2.287802 2.307642 0.000000 4 Cl 2.287844 2.307590 3.270153 0.000000 5 Cl 2.094835 4.634259 3.595209 3.595257 0.000000 6 Cl 2.094838 4.634292 3.595216 3.595197 3.645884 7 Br 4.690322 2.230393 3.691769 3.691750 5.285291 8 Br 4.690468 2.230405 3.691812 3.691798 6.510811 6 7 8 6 Cl 0.000000 7 Br 6.510723 0.000000 8 Br 5.285539 3.964601 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 2.188119 -0.000052 0.000016 2 13 0 -1.040465 0.000007 -0.000022 3 17 0 0.587928 -0.000060 1.635077 4 17 0 0.587898 -0.000081 -1.635076 5 17 0 3.220225 1.822883 0.000017 6 17 0 3.220204 -1.823002 -0.000033 7 35 0 -2.062659 1.982372 -0.000011 8 35 0 -2.062936 -1.982229 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4861238 0.2864761 0.2079938 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 1691.3705012924 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= 6.77D-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\Isomer4.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) = -7469.53789373 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -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 0.14174959D+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=118590673. 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= 1.12D+02 4.54D+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= 1.16D+01 7.31D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 3.38D-01 1.21D-01. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.20D-02 2.06D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 2.48D-05 1.02D-03. 23 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 6.22D-08 4.80D-05. 13 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 1.34D-10 2.15D-06. 4 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 1.93D-13 8.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 110.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92913-482.92900-101.60360-101.60360-101.54996 Alpha occ. eigenvalues -- -101.54995 -61.89213 -61.89093 -56.40836 -56.40834 Alpha occ. eigenvalues -- -56.40665 -56.40659 -56.40644 -56.40634 -56.17096 Alpha occ. eigenvalues -- -56.16746 -9.52400 -9.52398 -9.46858 -9.46857 Alpha occ. eigenvalues -- -8.60096 -8.60058 -7.28273 -7.28271 -7.28199 Alpha occ. eigenvalues -- -7.28198 -7.27849 -7.27845 -7.22896 -7.22894 Alpha occ. eigenvalues -- -7.22435 -7.22432 -7.22414 -7.22412 -6.54976 Alpha occ. eigenvalues -- -6.54976 -6.54312 -6.54311 -6.54291 -6.54289 Alpha occ. eigenvalues -- -4.24843 -4.24545 -2.80291 -2.80220 -2.80030 Alpha occ. eigenvalues -- -2.80006 -2.79916 -2.79732 -2.66623 -2.66621 Alpha occ. eigenvalues -- -2.66426 -2.66426 -2.66409 -2.66408 -2.65877 Alpha occ. eigenvalues -- -2.65877 -2.65877 -2.65877 -0.90308 -0.88053 Alpha occ. eigenvalues -- -0.83447 -0.82522 -0.78790 -0.77913 -0.50511 Alpha occ. eigenvalues -- -0.50194 -0.45669 -0.42792 -0.42548 -0.40658 Alpha occ. eigenvalues -- -0.39996 -0.39478 -0.39258 -0.36811 -0.35300 Alpha occ. eigenvalues -- -0.35145 -0.34099 -0.33428 -0.33007 -0.32774 Alpha occ. eigenvalues -- -0.31874 -0.31366 Alpha virt. eigenvalues -- -0.05368 -0.03608 -0.02616 0.01315 0.02679 Alpha virt. eigenvalues -- 0.03306 0.03671 0.05736 0.08149 0.11848 Alpha virt. eigenvalues -- 0.13227 0.14408 0.14963 0.17250 0.17916 Alpha virt. eigenvalues -- 0.19208 0.26744 0.26776 0.30568 0.31160 Alpha virt. eigenvalues -- 0.32944 0.33211 0.34258 0.36097 0.37847 Alpha virt. eigenvalues -- 0.37886 0.40115 0.41118 0.41741 0.42524 Alpha virt. eigenvalues -- 0.44348 0.44537 0.45324 0.46822 0.47173 Alpha virt. eigenvalues -- 0.47453 0.48001 0.50520 0.51023 0.52871 Alpha virt. eigenvalues -- 0.54540 0.54835 0.55078 0.56099 0.57707 Alpha virt. eigenvalues -- 0.58073 0.59788 0.62136 0.63477 0.64046 Alpha virt. eigenvalues -- 0.64911 0.65100 0.65504 0.66848 0.66896 Alpha virt. eigenvalues -- 0.67405 0.73694 0.80302 0.82054 0.82765 Alpha virt. eigenvalues -- 0.83029 0.85653 0.85747 0.86334 0.86355 Alpha virt. eigenvalues -- 0.86909 0.90694 0.91872 0.93436 0.94849 Alpha virt. eigenvalues -- 0.96724 0.98634 1.01719 1.03166 1.06476 Alpha virt. eigenvalues -- 1.09660 1.12071 1.15312 1.24868 1.28253 Alpha virt. eigenvalues -- 1.66976 1.74290 2.03077 2.06312 4.20707 Alpha virt. eigenvalues -- 4.24062 4.26605 4.28336 8.73179 8.80309 Alpha virt. eigenvalues -- 75.69866 77.00145 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92913-482.92900-101.60360-101.60360-101.54996 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00002 -0.00002 -0.00001 -0.00002 3 2PX 0.00000 -0.00002 0.00001 0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00014 7 3PX 0.00000 0.00019 -0.00007 -0.00004 0.00003 8 3PY -0.00001 0.00000 0.00000 0.00000 0.00007 9 3PZ 0.00000 0.00000 -0.00004 0.00007 0.00000 10 4S 0.00000 -0.00071 -0.00014 -0.00008 -0.00021 11 4PX 0.00000 0.00023 0.00004 0.00002 -0.00011 12 4PY 0.00119 0.00000 0.00000 0.00000 -0.00019 13 4PZ 0.00000 0.00000 0.00005 -0.00010 0.00000 14 5XX 0.00000 -0.00004 0.00006 0.00003 -0.00004 15 5YY 0.00000 0.00003 -0.00002 -0.00001 0.00000 16 5ZZ 0.00000 0.00002 0.00006 0.00003 -0.00006 17 5XY 0.00001 0.00000 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00000 0.00004 -0.00008 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S 0.00000 0.00002 -0.00001 -0.00001 0.00000 22 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 25 3S 0.00000 -0.00066 -0.00005 -0.00002 0.00002 26 3PX 0.00000 -0.00011 0.00006 0.00003 0.00002 27 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00004 0.00008 0.00000 29 4S 0.00001 0.00481 -0.00012 -0.00006 -0.00009 30 4PX 0.00000 -0.00031 -0.00003 -0.00002 -0.00005 31 4PY -0.00412 0.00001 0.00000 0.00000 0.00007 32 4PZ 0.00000 0.00000 0.00005 -0.00009 0.00000 33 5XX 0.00000 0.00016 0.00006 0.00003 0.00001 34 5YY 0.00000 -0.00005 -0.00001 0.00000 0.00000 35 5ZZ 0.00000 0.00014 0.00007 0.00004 0.00000 36 5XY -0.00014 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00004 0.00008 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.29344 0.95179 -0.00001 40 2S 0.00000 0.00003 0.00447 0.01450 0.00000 41 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 42 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 -0.00002 -0.00001 -0.00004 0.00000 44 3S 0.00000 0.00012 -0.00620 -0.02011 -0.00001 45 3PX 0.00000 -0.00006 0.00000 0.00000 0.00001 46 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00008 0.00002 0.00003 -0.00001 48 4S 0.00000 -0.00079 0.00050 0.00161 0.00003 49 4PX 0.00000 0.00050 0.00000 0.00000 -0.00001 50 4PY 0.00044 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00002 0.00001 52 5XX 0.00000 0.00001 0.00223 0.00720 0.00001 53 5YY 0.00000 0.00003 0.00223 0.00723 0.00000 54 5ZZ 0.00000 0.00002 0.00221 0.00720 0.00001 55 5XY -0.00005 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 57 5YZ -0.00003 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.95179 -0.29344 -0.00001 59 2S 0.00000 0.00003 0.01450 -0.00447 0.00000 60 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 61 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00002 0.00004 -0.00001 0.00000 63 3S 0.00000 0.00012 -0.02011 0.00620 -0.00001 64 3PX 0.00000 -0.00006 0.00000 0.00000 0.00001 65 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.00008 -0.00004 0.00000 0.00001 67 4S 0.00000 -0.00079 0.00161 -0.00049 0.00003 68 4PX 0.00000 0.00050 0.00000 0.00000 -0.00001 69 4PY 0.00044 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 71 5XX 0.00000 0.00001 0.00721 -0.00221 0.00001 72 5YY 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5ZZ -0.02037 93 5XY 0.00450 94 5XZ 0.00058 95 5YZ 0.00152 96 6 Cl 1S 1.99864 97 2S 1.98841 98 2PX 1.99122 99 2PY 1.99044 100 2PZ 1.99172 101 3S 1.45714 102 3PX 1.23157 103 3PY 1.15541 104 3PZ 1.25901 105 4S 0.53681 106 4PX 0.55384 107 4PY 0.43819 108 4PZ 0.63685 109 5XX -0.01618 110 5YY -0.00420 111 5ZZ -0.02037 112 5XY 0.00450 113 5XZ 0.00058 114 5YZ 0.00152 115 7 Br 1S 2.00286 116 2S 2.19096 117 3S 0.73270 118 4S 1.66291 119 5S 1.19761 120 6S 0.70451 121 7PX 1.99712 122 7PY 1.99691 123 7PZ 1.99728 124 8PX 1.99340 125 8PY 1.99257 126 8PZ 1.99369 127 9PX 0.98115 128 9PY 0.89797 129 9PZ 0.99690 130 10PX 0.80890 131 10PY 0.66010 132 10PZ 0.89379 133 11XX 1.05649 134 11YY 1.05586 135 11ZZ 1.05678 136 11XY 1.99038 137 11XZ 1.99083 138 11YZ 1.99059 139 12XX 0.07987 140 12YY 0.10388 141 12ZZ 0.07279 142 12XY 0.01683 143 12XZ 0.01049 144 12YZ 0.01341 145 8 Br 1S 2.00286 146 2S 2.19096 147 3S 0.73270 148 4S 1.66291 149 5S 1.19761 150 6S 0.70452 151 7PX 1.99712 152 7PY 1.99691 153 7PZ 1.99728 154 8PX 1.99340 155 8PY 1.99257 156 8PZ 1.99369 157 9PX 0.98113 158 9PY 0.89799 159 9PZ 0.99690 160 10PX 0.80887 161 10PY 0.66013 162 10PZ 0.89379 163 11XX 1.05649 164 11YY 1.05586 165 11ZZ 1.05678 166 11XY 1.99038 167 11XZ 1.99083 168 11YZ 1.99059 169 12XX 0.07988 170 12YY 0.10387 171 12ZZ 0.07279 172 12XY 0.01683 173 12XZ 0.01049 174 12YZ 0.01341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.262424 -0.032980 0.205217 0.205199 0.417969 0.417968 2 Al -0.032980 11.282872 0.189181 0.189201 -0.003870 -0.003869 3 Cl 0.205217 0.189181 16.892029 -0.048600 -0.018497 -0.018497 4 Cl 0.205199 0.189201 -0.048600 16.892024 -0.018495 -0.018498 5 Cl 0.417969 -0.003870 -0.018497 -0.018495 16.835861 -0.017843 6 Cl 0.417968 -0.003869 -0.018497 -0.018498 -0.017843 16.835868 7 Br -0.003750 0.461614 -0.020752 -0.020753 -0.000015 -0.000003 8 Br -0.003750 0.461610 -0.020750 -0.020750 -0.000003 -0.000015 7 8 1 Al -0.003750 -0.003750 2 Al 0.461614 0.461610 3 Cl -0.020752 -0.020750 4 Cl -0.020753 -0.020750 5 Cl -0.000015 -0.000003 6 Cl -0.000003 -0.000015 7 Br 34.738958 -0.015767 8 Br -0.015767 34.738962 Mulliken charges: 1 1 Al 0.531704 2 Al 0.456241 3 Cl -0.159332 4 Cl -0.159328 5 Cl -0.195107 6 Cl -0.195111 7 Br -0.139531 8 Br -0.139536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.531704 2 Al 0.456241 3 Cl -0.159332 4 Cl -0.159328 5 Cl -0.195107 6 Cl -0.195111 7 Br -0.139531 8 Br -0.139536 APT charges: 1 1 Al 1.825104 2 Al 1.718922 3 Cl -0.707077 4 Cl -0.707077 5 Cl -0.576178 6 Cl -0.576182 7 Br -0.488755 8 Br -0.488757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.825104 2 Al 1.718922 3 Cl -0.707077 4 Cl -0.707077 5 Cl -0.576178 6 Cl -0.576182 7 Br -0.488755 8 Br -0.488757 Electronic spatial extent (au): = 4605.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9772 Y= 0.0000 Z= 0.0000 Tot= 0.9772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.4724 YY= -117.2379 ZZ= -108.9285 XY= 0.0003 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9262 YY= -1.6916 ZZ= 6.6178 XY= 0.0003 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -131.2893 YYY= 0.0053 ZZZ= 0.0002 XYY= -49.2860 XXY= 0.0017 XXZ= 0.0004 XZZ= -33.0879 YZZ= 0.0011 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3247.2801 YYYY= -1465.2080 ZZZZ= -524.2179 XXXY= 0.0139 XXXZ= 0.0007 YYYX= 0.0096 YYYZ= -0.0016 ZZZX= -0.0006 ZZZY= -0.0013 XXYY= -788.1152 XXZZ= -596.4271 YYZZ= -343.7203 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= 0.0020 N-N= 1.691370501292D+03 E-N=-2.117886679578D+04 KE= 7.430270973073D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.929131 583.739865 2 O -482.929005 583.705722 3 O -101.603601 136.906404 4 O -101.603600 136.906441 5 O -101.549956 136.906791 6 O -101.549955 136.906810 7 O -61.892130 119.402054 8 O -61.890927 119.465370 9 O -56.408358 117.126755 10 O -56.408341 117.127656 11 O -56.406654 117.133904 12 O -56.406589 117.138534 13 O -56.406437 117.142513 14 O -56.406343 117.148361 15 O -56.170965 79.150726 16 O -56.167463 79.149950 17 O -9.523999 21.541646 18 O -9.523977 21.542218 19 O -9.468583 21.543672 20 O -9.468574 21.544225 21 O -8.600955 27.589154 22 O -8.600582 27.599311 23 O -7.282732 20.531601 24 O -7.282708 20.536192 25 O -7.281988 20.540262 26 O -7.281983 20.542512 27 O -7.278487 20.544988 28 O -7.278454 20.550654 29 O -7.228959 20.536701 30 O -7.228945 20.538744 31 O -7.224349 20.547271 32 O -7.224324 20.551716 33 O -7.224135 20.545932 34 O -7.224117 20.549168 35 O -6.549758 26.129695 36 O -6.549756 26.129681 37 O -6.543122 26.143134 38 O -6.543106 26.147592 39 O -6.542906 26.141242 40 O -6.542892 26.145119 41 O -4.248434 10.773791 42 O -4.245453 10.772147 43 O -2.802906 9.815999 44 O -2.802202 9.808587 45 O -2.800295 9.807989 46 O -2.800064 9.815695 47 O -2.799165 9.807222 48 O -2.797320 9.806572 49 O -2.666227 21.384567 50 O -2.666210 21.384299 51 O -2.664261 21.394061 52 O -2.664260 21.395169 53 O -2.664086 21.393038 54 O -2.664084 21.395156 55 O -2.658774 21.402998 56 O -2.658774 21.402893 57 O -2.658771 21.403053 58 O -2.658771 21.402981 59 O -0.903084 2.897705 60 O -0.880531 3.162384 61 O -0.834471 3.039427 62 O -0.825217 3.138981 63 O -0.787900 3.680308 64 O -0.779133 3.825633 65 O -0.505110 2.056375 66 O -0.501938 2.139024 67 O -0.456686 2.092278 68 O -0.427924 2.073670 69 O -0.425479 2.243346 70 O -0.406582 2.466036 71 O -0.399964 2.386010 72 O -0.394784 2.263046 73 O -0.392578 2.367558 74 O -0.368109 2.522804 75 O -0.353002 2.193230 76 O -0.351445 2.192903 77 O -0.340988 2.302970 78 O -0.334276 2.370144 79 O -0.330069 2.312736 80 O -0.327740 2.344158 81 O -0.318744 2.442418 82 O -0.313661 2.485842 83 V -0.053681 2.441414 84 V -0.036076 2.615081 85 V -0.026157 1.508854 86 V 0.013152 1.460763 87 V 0.026787 1.480606 88 V 0.033059 1.622425 89 V 0.036711 1.466317 90 V 0.057360 1.327937 91 V 0.081488 1.177349 92 V 0.118476 1.097376 93 V 0.132266 1.391458 94 V 0.144083 1.485784 95 V 0.149632 1.226669 96 V 0.172501 1.506633 97 V 0.179157 1.555473 98 V 0.192077 1.186754 99 V 0.267444 1.724865 100 V 0.267759 1.484580 101 V 0.305680 1.905532 102 V 0.311597 1.886819 103 V 0.329437 1.698813 104 V 0.332109 2.071047 105 V 0.342575 1.762976 106 V 0.360971 1.682519 107 V 0.378466 1.816493 108 V 0.378859 1.865581 109 V 0.401153 2.488413 110 V 0.411183 2.050925 111 V 0.417405 2.092563 112 V 0.425241 2.193368 113 V 0.443482 2.137393 114 V 0.445366 2.135339 115 V 0.453242 2.200106 116 V 0.468219 2.470576 117 V 0.471734 2.027953 118 V 0.474535 2.896388 119 V 0.480007 2.537883 120 V 0.505200 2.432056 121 V 0.510230 2.495782 122 V 0.528711 2.700735 123 V 0.545401 2.723237 124 V 0.548348 2.914083 125 V 0.550785 2.530190 126 V 0.560994 2.292866 127 V 0.577073 2.746323 128 V 0.580734 3.062158 129 V 0.597882 2.602083 130 V 0.621356 2.843137 131 V 0.634768 2.650475 132 V 0.640457 3.152242 133 V 0.649107 2.334108 134 V 0.651003 3.038426 135 V 0.655038 2.773541 136 V 0.668476 2.902846 137 V 0.668963 3.385420 138 V 0.674048 3.127309 139 V 0.736942 2.778335 140 V 0.803024 2.648857 141 V 0.820543 2.761229 142 V 0.827650 2.646279 143 V 0.830292 2.861941 144 V 0.856532 2.625697 145 V 0.857472 2.630986 146 V 0.863344 2.697584 147 V 0.863553 2.675053 148 V 0.869092 2.558266 149 V 0.906941 2.753513 150 V 0.918719 2.757184 151 V 0.934359 2.751022 152 V 0.948489 2.999945 153 V 0.967238 2.823226 154 V 0.986343 2.654887 155 V 1.017186 2.814218 156 V 1.031657 3.111693 157 V 1.064758 3.211694 158 V 1.096604 2.790575 159 V 1.120708 3.092742 160 V 1.153122 2.938467 161 V 1.248676 3.129195 162 V 1.282532 3.205947 163 V 1.669757 6.581409 164 V 1.742898 6.626439 165 V 2.030768 6.152511 166 V 2.063124 6.161207 167 V 4.207070 14.882454 168 V 4.240616 14.815901 169 V 4.266051 14.816593 170 V 4.283358 14.829387 171 V 8.731789 33.735213 172 V 8.803086 33.938926 173 V 75.698657 347.352378 174 V 77.001451 352.414368 Total kinetic energy from orbitals= 7.430270973073D+03 Exact polarizability: 123.440 0.001 122.410 0.000 0.000 87.076 Approx polarizability: 161.689 0.003 186.054 0.000 0.000 136.345 ******************************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 -55.43173 2 Al 1 S Cor( 2S) 1.99940 -4.94472 3 Al 1 S Val( 3S) 0.58402 -0.20423 4 Al 1 S Ryd( 4S) 0.00067 0.21812 5 Al 1 S Ryd( 5S) 0.00002 1.93977 6 Al 1 px Cor( 2p) 1.99992 -2.79610 7 Al 1 px Val( 3p) 0.30677 -0.03442 8 Al 1 px Ryd( 4p) 0.00407 0.17229 9 Al 1 py Cor( 2p) 1.99996 -2.79320 10 Al 1 py Val( 3p) 0.32902 -0.01230 11 Al 1 py Ryd( 4p) 0.00611 0.17981 12 Al 1 pz Cor( 2p) 1.99992 -2.79799 13 Al 1 pz Val( 3p) 0.28914 -0.04858 14 Al 1 pz Ryd( 4p) 0.00356 0.14463 15 Al 1 dxy Ryd( 3d) 0.01401 0.54108 16 Al 1 dxz Ryd( 3d) 0.01150 0.51506 17 Al 1 dyz Ryd( 3d) 0.00879 0.42215 18 Al 1 dx2y2 Ryd( 3d) 0.01547 0.48881 19 Al 1 dz2 Ryd( 3d) 0.00512 0.48398 20 Al 2 S Cor( 1S) 2.00000 -55.46766 21 Al 2 S Cor( 2S) 1.99952 -4.91716 22 Al 2 S Val( 3S) 0.65854 -0.23757 23 Al 2 S Ryd( 4S) 0.00128 0.15308 24 Al 2 S Ryd( 5S) 0.00001 1.97904 25 Al 2 px Cor( 2p) 1.99993 -2.79953 26 Al 2 px Val( 3p) 0.33549 -0.06571 27 Al 2 px Ryd( 4p) 0.00656 0.17134 28 Al 2 py Cor( 2p) 1.99995 -2.79654 29 Al 2 py Val( 3p) 0.37244 -0.05340 30 Al 2 py Ryd( 4p) 0.01110 0.16288 31 Al 2 pz Cor( 2p) 1.99992 -2.80101 32 Al 2 pz Val( 3p) 0.31232 -0.06752 33 Al 2 pz Ryd( 4p) 0.00473 0.14899 34 Al 2 dxy Ryd( 3d) 0.01325 0.49497 35 Al 2 dxz Ryd( 3d) 0.01104 0.50703 36 Al 2 dyz Ryd( 3d) 0.00950 0.41130 37 Al 2 dx2y2 Ryd( 3d) 0.01544 0.47680 38 Al 2 dz2 Ryd( 3d) 0.00469 0.46708 39 Cl 3 S Cor( 1S) 2.00000 -100.50433 40 Cl 3 S Cor( 2S) 1.99979 -10.28814 41 Cl 3 S Val( 3S) 1.86808 -1.12228 42 Cl 3 S Ryd( 4S) 0.00062 0.73220 43 Cl 3 S Ryd( 5S) 0.00001 4.20470 44 Cl 3 px Cor( 2p) 1.99994 -7.27778 45 Cl 3 px Val( 3p) 1.76751 -0.40784 46 Cl 3 px Ryd( 4p) 0.00017 0.65993 47 Cl 3 py Cor( 2p) 1.99999 -7.27394 48 Cl 3 py Val( 3p) 1.95309 -0.39038 49 Cl 3 py Ryd( 4p) 0.00013 0.53846 50 Cl 3 pz Cor( 2p) 1.99997 -7.27725 51 Cl 3 pz Val( 3p) 1.83862 -0.41679 52 Cl 3 pz Ryd( 4p) 0.00024 0.53908 53 Cl 3 dxy Ryd( 3d) 0.00029 0.82186 54 Cl 3 dxz Ryd( 3d) 0.00335 0.98294 55 Cl 3 dyz Ryd( 3d) 0.00119 0.81837 56 Cl 3 dx2y2 Ryd( 3d) 0.00046 0.87293 57 Cl 3 dz2 Ryd( 3d) 0.00194 0.84604 58 Cl 4 S Cor( 1S) 2.00000 -100.50433 59 Cl 4 S Cor( 2S) 1.99979 -10.28814 60 Cl 4 S Val( 3S) 1.86808 -1.12228 61 Cl 4 S Ryd( 4S) 0.00062 0.73220 62 Cl 4 S Ryd( 5S) 0.00001 4.20470 63 Cl 4 px Cor( 2p) 1.99994 -7.27778 64 Cl 4 px Val( 3p) 1.76751 -0.40785 65 Cl 4 px Ryd( 4p) 0.00017 0.65993 66 Cl 4 py Cor( 2p) 1.99999 -7.27394 67 Cl 4 py Val( 3p) 1.95309 -0.39038 68 Cl 4 py Ryd( 4p) 0.00013 0.53847 69 Cl 4 pz Cor( 2p) 1.99997 -7.27725 70 Cl 4 pz Val( 3p) 1.83862 -0.41679 71 Cl 4 pz Ryd( 4p) 0.00024 0.53908 72 Cl 4 dxy Ryd( 3d) 0.00029 0.82186 73 Cl 4 dxz Ryd( 3d) 0.00335 0.98294 74 Cl 4 dyz Ryd( 3d) 0.00119 0.81837 75 Cl 4 dx2y2 Ryd( 3d) 0.00046 0.87294 76 Cl 4 dz2 Ryd( 3d) 0.00194 0.84604 77 Cl 5 S Cor( 1S) 2.00000 -100.47349 78 Cl 5 S Cor( 2S) 1.99979 -10.20735 79 Cl 5 S Val( 3S) 1.89076 -1.08046 80 Cl 5 S Ryd( 4S) 0.00015 0.70771 81 Cl 5 S Ryd( 5S) 0.00002 4.25187 82 Cl 5 px Cor( 2p) 1.99997 -7.22120 83 Cl 5 px Val( 3p) 1.88344 -0.34438 84 Cl 5 px Ryd( 4p) 0.00045 0.56276 85 Cl 5 py Cor( 2p) 1.99995 -7.22335 86 Cl 5 py Val( 3p) 1.78776 -0.36117 87 Cl 5 py Ryd( 4p) 0.00109 0.50410 88 Cl 5 pz Cor( 2p) 1.99999 -7.22032 89 Cl 5 pz Val( 3p) 1.92640 -0.33795 90 Cl 5 pz Ryd( 4p) 0.00032 0.51526 91 Cl 5 dxy Ryd( 3d) 0.00217 0.99692 92 Cl 5 dxz Ryd( 3d) 0.00033 0.86590 93 Cl 5 dyz Ryd( 3d) 0.00094 0.88474 94 Cl 5 dx2y2 Ryd( 3d) 0.00161 0.93414 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91658 96 Cl 6 S Cor( 1S) 2.00000 -100.47349 97 Cl 6 S Cor( 2S) 1.99979 -10.20735 98 Cl 6 S Val( 3S) 1.89076 -1.08046 99 Cl 6 S Ryd( 4S) 0.00015 0.70771 100 Cl 6 S Ryd( 5S) 0.00002 4.25188 101 Cl 6 px Cor( 2p) 1.99997 -7.22120 102 Cl 6 px Val( 3p) 1.88345 -0.34438 103 Cl 6 px Ryd( 4p) 0.00045 0.56276 104 Cl 6 py Cor( 2p) 1.99995 -7.22335 105 Cl 6 py Val( 3p) 1.78776 -0.36117 106 Cl 6 py Ryd( 4p) 0.00109 0.50410 107 Cl 6 pz Cor( 2p) 1.99999 -7.22032 108 Cl 6 pz Val( 3p) 1.92640 -0.33795 109 Cl 6 pz Ryd( 4p) 0.00032 0.51526 110 Cl 6 dxy Ryd( 3d) 0.00217 0.99692 111 Cl 6 dxz Ryd( 3d) 0.00033 0.86590 112 Cl 6 dyz Ryd( 3d) 0.00094 0.88474 113 Cl 6 dx2y2 Ryd( 3d) 0.00161 0.93415 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91658 115 Br 7 S Cor( 1S) 2.00000 -476.56513 116 Br 7 S Cor( 2S) 1.99992 -68.01918 117 Br 7 S Cor( 3S) 1.99979 -8.36286 118 Br 7 S Val( 4S) 1.88166 -1.15778 119 Br 7 S Ryd( 6S) 0.00023 13.39245 120 Br 7 S Ryd( 5S) 0.00021 6.36505 121 Br 7 S Ryd( 8S) 0.00000 45.01798 122 Br 7 S Ryd( 7S) 0.00000 22.06968 123 Br 7 px Cor( 2p) 1.99999 -55.08786 124 Br 7 px Cor( 3p) 1.99996 -7.85721 125 Br 7 px Val( 4p) 1.87050 -0.32080 126 Br 7 px Ryd( 5p) 0.00025 0.74923 127 Br 7 py Cor( 2p) 1.99999 -55.08898 128 Br 7 py Cor( 3p) 1.99991 -7.86059 129 Br 7 py Val( 4p) 1.72972 -0.33812 130 Br 7 py Ryd( 5p) 0.00071 0.81005 131 Br 7 pz Cor( 2p) 2.00000 -55.08747 132 Br 7 pz Cor( 3p) 1.99998 -7.85628 133 Br 7 pz Val( 4p) 1.91096 -0.31617 134 Br 7 pz Ryd( 5p) 0.00022 0.55652 135 Br 7 dxy Cor( 3d) 1.99997 -2.66415 136 Br 7 dxy Ryd( 4d) 0.00239 0.66732 137 Br 7 dxz Cor( 3d) 2.00000 -2.65990 138 Br 7 dxz Ryd( 4d) 0.00053 0.47167 139 Br 7 dyz Cor( 3d) 1.99998 -2.66311 140 Br 7 dyz Ryd( 4d) 0.00197 0.52125 141 Br 7 dx2y2 Cor( 3d) 1.99997 -2.66411 142 Br 7 dx2y2 Ryd( 4d) 0.00249 0.62379 143 Br 7 dz2 Cor( 3d) 1.99999 -2.66070 144 Br 7 dz2 Ryd( 4d) 0.00078 0.54893 145 Br 8 S Cor( 1S) 2.00000 -476.56513 146 Br 8 S Cor( 2S) 1.99992 -68.01919 147 Br 8 S Cor( 3S) 1.99979 -8.36285 148 Br 8 S Val( 4S) 1.88166 -1.15777 149 Br 8 S Ryd( 6S) 0.00023 13.38548 150 Br 8 S Ryd( 5S) 0.00021 6.37252 151 Br 8 S Ryd( 8S) 0.00000 45.01733 152 Br 8 S Ryd( 7S) 0.00000 22.06976 153 Br 8 px Cor( 2p) 1.99999 -55.08784 154 Br 8 px Cor( 3p) 1.99996 -7.85723 155 Br 8 px Val( 4p) 1.87047 -0.32080 156 Br 8 px Ryd( 5p) 0.00025 0.74925 157 Br 8 py Cor( 2p) 1.99999 -55.08896 158 Br 8 py Cor( 3p) 1.99991 -7.86062 159 Br 8 py Val( 4p) 1.72975 -0.33812 160 Br 8 py Ryd( 5p) 0.00071 0.81001 161 Br 8 pz Cor( 2p) 2.00000 -55.08745 162 Br 8 pz Cor( 3p) 1.99998 -7.85631 163 Br 8 pz Val( 4p) 1.91096 -0.31617 164 Br 8 pz Ryd( 5p) 0.00022 0.55652 165 Br 8 dxy Cor( 3d) 1.99997 -2.66415 166 Br 8 dxy Ryd( 4d) 0.00239 0.66736 167 Br 8 dxz Cor( 3d) 2.00000 -2.65990 168 Br 8 dxz Ryd( 4d) 0.00053 0.47168 169 Br 8 dyz Cor( 3d) 1.99998 -2.66311 170 Br 8 dyz Ryd( 4d) 0.00197 0.52124 171 Br 8 dx2y2 Cor( 3d) 1.99997 -2.66411 172 Br 8 dx2y2 Ryd( 4d) 0.00249 0.62373 173 Br 8 dz2 Cor( 3d) 1.99999 -2.66070 174 Br 8 dz2 Ryd( 4d) 0.00078 0.54893 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.42253 9.99920 1.50896 0.06932 11.57747 Al 2 1.24429 9.99932 1.67879 0.07760 11.75571 Cl 3 -0.43538 9.99969 7.42729 0.00840 17.43538 Cl 4 -0.43538 9.99969 7.42729 0.00840 17.43538 Cl 5 -0.49596 9.99970 7.48836 0.00789 17.49596 Cl 6 -0.49596 9.99970 7.48837 0.00789 17.49596 Br 7 -0.40206 27.99945 7.39283 0.00978 35.40206 Br 8 -0.40206 27.99945 7.39283 0.00978 35.40206 ======================================================================= * Total * 0.00000 115.99620 47.80473 0.19908 164.00000 Natural Population -------------------------------------------------------- Core 115.99620 ( 99.9967% of 116) Valence 47.80473 ( 99.5932% of 48) Natural Minimal Basis 163.80092 ( 99.8786% of 164) Natural Rydberg Basis 0.19908 ( 0.1214% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 0.92)3d( 0.05)4p( 0.01) Al 2 [core]3S( 0.66)3p( 1.02)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 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) Br 7 [core]4S( 1.88)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.88)4p( 5.51)4d( 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) 1.90 162.96317 1.03683 58 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99617 ( 99.997% of 116) Valence Lewis 46.96699 ( 97.848% of 48) ================== ============================ Total Lewis 162.96317 ( 99.368% of 164) ----------------------------------------------------- Valence non-Lewis 0.84808 ( 0.517% of 164) Rydberg non-Lewis 0.18875 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03683 ( 0.632% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96842) BD ( 1)Al 1 -Cl 3 ( 12.07%) 0.3475*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4518 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 0.0002 0.6892 0.0454 0.0000 -0.1514 0.0000 0.0889 0.0476 ( 87.93%) 0.9377*Cl 3 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5282 0.0054 0.0000 -0.0311 0.0000 0.0102 0.0178 2. (1.96842) BD ( 1)Al 1 -Cl 4 ( 12.07%) 0.3475*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4517 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 -0.0002 -0.6892 -0.0454 0.0000 0.1514 0.0000 0.0889 0.0476 ( 87.93%) 0.9377*Cl 4 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 0.5282 -0.0054 0.0000 0.0311 0.0000 0.0102 0.0178 3. (1.97728) BD ( 1)Al 1 -Cl 5 ( 17.30%) 0.4159*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 0.6958 0.0387 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 82.70%) 0.9094*Cl 5 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 -0.7327 0.0232 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0182 -0.0210 4. (1.97728) BD ( 1)Al 1 -Cl 6 ( 17.30%) 0.4159*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 -0.6958 -0.0387 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 82.70%) 0.9094*Cl 6 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 0.7328 -0.0232 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0182 -0.0210 5. (1.96833) BD ( 1)Al 2 -Cl 3 ( 11.90%) 0.3450*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4433 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 -0.0002 -0.6897 -0.0507 0.0000 -0.1477 0.0000 -0.0866 -0.0423 ( 88.10%) 0.9386*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 0.5218 -0.0043 0.0000 -0.0299 0.0000 -0.0100 -0.0177 6. (1.96834) BD ( 1)Al 2 -Cl 4 ( 11.91%) 0.3450*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4434 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 0.0002 0.6896 0.0507 0.0000 0.1477 0.0000 -0.0866 -0.0423 ( 88.09%) 0.9386*Cl 4 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 -0.5218 0.0043 0.0000 0.0299 0.0000 -0.0100 -0.0177 7. (1.97055) BD ( 1)Al 2 -Br 7 ( 20.29%) 0.4504*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 0.0001 -0.5501 0.0064 -0.0001 0.0000 0.4302 0.0314 0.0000 -0.6972 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0849 0.0639 ( 79.71%) 0.8928*Br 7 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.5000 -0.0089 0.0044 0.0003 0.0000 0.0000 0.0000 -0.3893 -0.0071 0.0000 0.0000 0.7721 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0210 8. (1.97055) BD ( 1)Al 2 -Br 8 ( 20.29%) 0.4504*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 -0.0001 0.5501 -0.0064 0.0001 0.0000 -0.4303 -0.0314 0.0000 -0.6971 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 -0.0849 -0.0639 ( 79.71%) 0.8928*Br 8 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.5000 0.0088 -0.0044 -0.0003 0.0000 0.0000 0.0000 0.3894 0.0071 0.0000 0.0000 0.7720 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0000 -0.0210 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. (1.99940) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0011 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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. (1.99996) 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. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 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. (1.99952) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 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. (1.99995) 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. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 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 22. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 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 27. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (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 31. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (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 33. (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 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (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 36. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (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 38. (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 39. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 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 41. (1.99979) CR ( 3)Br 7 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 -0.0002 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 42. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99996) CR ( 5)Br 7 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 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 6)Br 7 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 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 45. (1.99991) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 46. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 47. (1.99998) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 48. (1.99997) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (2.00000) CR (11)Br 7 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99998) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99997) CR (13)Br 7 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 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99999) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99992) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 55. (1.99979) CR ( 3)Br 8 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 0.0002 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 56. (1.99999) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99996) CR ( 5)Br 8 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 -1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR ( 6)Br 8 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 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 59. (1.99991) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 60. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99998) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 62. (1.99997) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (2.00000) CR (11)Br 8 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99997) CR (13)Br 8 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98250) LP ( 1)Cl 3 s( 55.20%)p 0.81( 44.77%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0151 0.0002 0.0000 0.0000 0.0000 0.0001 0.6689 -0.0040 0.0000 -0.0005 0.0000 0.0005 -0.0168 68. (1.95417) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0228 0.0000 0.0000 69. (1.98250) LP ( 1)Cl 4 s( 55.20%)p 0.81( 44.77%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0151 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.6689 0.0040 0.0000 0.0005 0.0000 0.0005 -0.0168 70. (1.95417) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 0.0000 0.0000 0.0004 0.0000 0.0228 0.0000 0.0000 71. (1.98550) LP ( 1)Cl 5 s( 72.01%)p 0.39( 27.97%)d 0.00( 0.02%) 0.0000 -0.0004 0.8486 0.0006 0.0012 0.0001 0.2490 -0.0037 0.0001 0.4665 -0.0074 0.0000 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0055 0.0063 72. (1.93453) LP ( 2)Cl 5 s( 0.03%)p99.99( 99.91%)d 2.33( 0.06%) 0.0000 0.0000 0.0162 -0.0004 0.0003 0.0000 0.8693 0.0095 0.0000 -0.4934 -0.0052 0.0000 -0.0002 0.0000 -0.0118 0.0000 0.0000 -0.0216 0.0004 73. (1.92784) 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 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0214 0.0000 0.0000 74. (1.98550) LP ( 1)Cl 6 s( 72.01%)p 0.39( 27.97%)d 0.00( 0.02%) 0.0000 -0.0004 0.8486 0.0006 0.0012 0.0001 0.2490 -0.0037 -0.0001 -0.4665 0.0074 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 0.0055 0.0063 75. (1.93453) LP ( 2)Cl 6 s( 0.03%)p99.99( 99.91%)d 2.33( 0.06%) 0.0000 0.0000 0.0162 -0.0004 0.0003 0.0000 0.8693 0.0095 0.0000 0.4933 0.0052 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 -0.0216 0.0004 76. (1.92784) 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 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0214 0.0000 0.0000 77. (1.98035) LP ( 1)Br 7 s( 74.97%)p 0.33( 25.02%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8658 -0.0040 0.0022 0.0001 0.0000 0.0000 0.0001 -0.2358 -0.0015 0.0001 -0.0003 0.4411 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0046 78. (1.92053) LP ( 2)Br 7 s( 0.01%)p99.99( 99.87%)d11.06( 0.12%) 0.0000 0.0000 0.0000 0.0103 0.0005 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.8896 -0.0066 0.0000 0.0000 0.4553 -0.0038 0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0190 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0287 0.0000 -0.0011 79. (1.91350) LP ( 3)Br 7 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0001 0.0160 0.0003 -0.0315 0.0000 0.0000 0.0000 0.0000 80. (1.98035) LP ( 1)Br 8 s( 74.97%)p 0.33( 25.02%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8658 -0.0040 0.0022 0.0001 0.0000 0.0000 0.0001 -0.2358 -0.0015 -0.0001 0.0003 -0.4411 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0046 81. (1.92054) LP ( 2)Br 8 s( 0.01%)p99.99( 99.87%)d11.09( 0.12%) 0.0000 0.0000 0.0000 0.0103 0.0005 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.8895 -0.0066 0.0000 0.0000 -0.4554 0.0038 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0190 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0287 0.0000 -0.0011 82. (1.91350) LP ( 3)Br 8 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0001 0.0160 -0.0003 0.0315 0.0000 0.0000 0.0000 0.0000 83. (0.02467) RY*( 1)Al 1 s( 0.13%)p99.99( 15.18%)d99.99( 84.69%) 0.0000 0.0000 0.0278 0.0140 -0.0170 0.0000 0.2040 -0.3320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.8707 0.2980 84. (0.02179) RY*( 2)Al 1 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2229 -0.3532 0.0001 0.9086 0.0000 0.0001 0.0000 85. (0.01804) RY*( 3)Al 1 s( 0.00%)p 1.00( 23.43%)d 3.27( 76.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1757 0.4510 0.0000 0.0000 0.0000 0.8751 -0.0001 0.0000 0.0000 0.0000 86. (0.00879) 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 0.0000 1.0000 0.0000 0.0000 87. (0.00356) RY*( 5)Al 1 s( 0.00%)p 1.00( 79.44%)d 0.26( 20.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.8908 0.0000 0.0000 0.0000 -0.4534 0.0000 0.0000 0.0000 -0.0001 88. (0.00324) RY*( 6)Al 1 s( 0.49%)p64.03( 31.27%)d99.99( 68.24%) 0.0000 0.0000 0.0243 0.0504 -0.0419 0.0000 0.0218 -0.5587 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.4563 0.6886 89. (0.00193) RY*( 7)Al 1 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.9333 0.0000 0.3586 0.0000 0.0000 -0.0001 90. (0.00165) RY*( 8)Al 1 s( 6.30%)p 8.41( 53.02%)d 6.45( 40.68%) 0.0000 0.0000 -0.0146 0.2474 0.0400 0.0000 -0.0520 -0.7263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0498 -0.6358 91. (0.00043) RY*( 9)Al 1 s( 93.63%)p 0.05( 4.95%)d 0.02( 1.42%) 0.0000 0.0000 -0.0014 0.9664 -0.0479 0.0000 0.0321 0.2202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.1173 92. (0.00001) RY*(10)Al 1 s( 99.56%)p 0.00( 0.02%)d 0.00( 0.43%) 93. (0.02899) RY*( 1)Al 2 s( 0.14%)p99.99( 24.42%)d99.99( 75.44%) 0.0000 0.0000 0.0312 0.0213 0.0014 0.0000 -0.1966 0.4533 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.8250 0.2717 94. (0.02536) RY*( 2)Al 2 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.2190 0.4359 0.0000 0.8729 -0.0001 0.0001 0.0000 95. (0.02084) RY*( 3)Al 2 s( 0.00%)p 1.00( 43.32%)d 1.31( 56.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1644 -0.6373 0.0000 0.0000 0.0000 0.7529 0.0000 0.0000 0.0001 0.0000 96. (0.00950) 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 0.0000 0.0000 97. (0.00529) RY*( 5)Al 2 s( 0.00%)p 1.00( 58.79%)d 0.70( 41.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0303 0.7661 0.0000 0.0000 0.0000 0.6420 0.0000 0.0000 0.0001 0.0000 98. (0.00313) RY*( 6)Al 2 s( 15.53%)p 2.66( 41.38%)d 2.78( 43.09%) 0.0000 0.0000 0.0136 0.3937 -0.0079 0.0000 0.0012 0.6433 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0000 -0.5028 0.4220 99. (0.00198) RY*( 7)Al 2 s( 0.00%)p 1.00( 80.57%)d 0.24( 19.43%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0285 0.8971 0.0000 -0.4408 0.0000 0.0000 -0.0002 100. (0.00184) RY*( 8)Al 2 s( 4.94%)p 4.31( 21.31%)d14.92( 73.75%) 0.0000 0.0000 -0.0218 0.2212 0.0049 0.0000 0.0551 0.4583 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0390 -0.8579 101. (0.00075) RY*( 9)Al 2 s( 79.52%)p 0.21( 16.89%)d 0.05( 3.59%) 0.0000 0.0000 -0.0076 0.8916 0.0123 0.0000 -0.0329 -0.4096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1886 0.0178 102. (0.00001) RY*(10)Al 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 103. (0.00038) RY*( 1)Cl 3 s( 0.53%)p17.81( 9.48%)d99.99( 89.99%) 0.0000 0.0000 -0.0001 0.0646 0.0339 0.0000 0.0025 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.3052 0.0000 0.0537 0.0000 0.4244 -0.8467 104. (0.00033) RY*( 2)Cl 3 s( 82.86%)p 0.17( 13.92%)d 0.04( 3.22%) 0.0000 0.0000 0.0004 0.9033 0.1121 0.0000 0.0005 -0.1268 0.0000 0.0000 0.0000 0.0000 0.0122 -0.3507 0.0001 -0.0137 0.0000 -0.1179 0.1346 105. (0.00030) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.80%)d54.66( 98.20%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.1340 0.0000 0.0000 -0.0001 -0.9797 0.0001 -0.1492 -0.0001 0.0000 106. (0.00025) RY*( 4)Cl 3 s( 0.06%)p99.99( 21.52%)d99.99( 78.42%) 0.0000 0.0000 0.0004 0.0228 0.0104 0.0000 -0.0387 0.4570 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0693 -0.0001 -0.8848 0.0001 -0.0259 -0.0241 107. (0.00017) RY*( 5)Cl 3 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0221 0.0766 0.0000 0.0000 0.0000 -0.1399 0.0000 0.9869 0.0001 0.0000 108. (0.00014) RY*( 6)Cl 3 s( 11.60%)p 3.80( 44.13%)d 3.82( 44.27%) 0.0000 0.0000 -0.0083 0.3356 -0.0574 0.0000 -0.0029 0.0195 0.0000 0.0000 -0.0001 0.0000 0.0198 0.6637 -0.0001 -0.0560 0.0000 0.6541 0.1086 109. (0.00015) RY*( 7)Cl 3 s( 1.04%)p74.41( 77.43%)d20.69( 21.53%) 0.0000 0.0000 0.0001 0.1000 0.0202 0.0000 0.0187 0.8789 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0371 0.0000 0.4571 0.0001 -0.0120 0.0792 110. (0.00006) RY*( 8)Cl 3 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 111. (0.00002) RY*( 9)Cl 3 s( 7.85%)p 3.90( 30.60%)d 7.84( 61.54%) 112. (0.00000) RY*(10)Cl 3 s( 96.05%)p 0.03( 3.23%)d 0.01( 0.72%) 113. (0.00038) RY*( 1)Cl 4 s( 0.53%)p17.83( 9.48%)d99.99( 89.99%) 0.0000 0.0000 -0.0001 0.0646 0.0339 0.0000 0.0025 0.0333 0.0000 0.0000 0.0000 0.0000 0.0226 0.3052 0.0000 -0.0537 0.0000 0.4244 -0.8467 114. (0.00033) RY*( 2)Cl 4 s( 82.86%)p 0.17( 13.92%)d 0.04( 3.22%) 0.0000 0.0000 0.0004 0.9034 0.1121 0.0000 0.0005 -0.1267 0.0000 0.0000 0.0000 0.0000 -0.0122 0.3507 0.0003 0.0138 -0.0001 -0.1179 0.1345 115. (0.00030) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.79%)d54.72( 98.21%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.1339 0.0000 0.0000 0.0001 -0.9797 0.0000 0.1493 -0.0001 0.0000 116. (0.00025) RY*( 4)Cl 4 s( 0.06%)p99.99( 21.52%)d99.99( 78.42%) 0.0000 0.0000 0.0004 0.0227 0.0104 0.0000 -0.0387 0.4571 0.0000 0.0000 0.0000 0.0000 0.0011 0.0693 0.0000 0.8848 -0.0001 -0.0259 -0.0241 117. (0.00017) RY*( 5)Cl 4 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0221 -0.0766 0.0000 0.0000 0.0001 0.1400 -0.0001 0.9869 -0.0001 -0.0001 118. (0.00014) RY*( 6)Cl 4 s( 11.60%)p 3.81( 44.13%)d 3.82( 44.27%) 0.0000 0.0000 -0.0083 0.3356 -0.0574 0.0000 -0.0029 0.0195 0.0000 0.0000 -0.0001 0.0000 -0.0198 -0.6637 0.0000 0.0560 0.0001 0.6541 0.1086 119. (0.00015) RY*( 7)Cl 4 s( 1.04%)p74.47( 77.43%)d20.71( 21.53%) 0.0000 0.0000 0.0001 0.0999 0.0202 0.0000 0.0187 0.8789 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0370 0.0000 -0.4571 -0.0003 -0.0121 0.0792 120. (0.00006) RY*( 8)Cl 4 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 121. (0.00002) RY*( 9)Cl 4 s( 7.85%)p 3.90( 30.60%)d 7.84( 61.54%) 122. (0.00000) RY*(10)Cl 4 s( 96.05%)p 0.03( 3.23%)d 0.01( 0.72%) 123. (0.00023) RY*( 1)Cl 5 s( 60.80%)p 0.26( 16.01%)d 0.38( 23.19%) 0.0000 0.0000 0.0005 0.7793 -0.0256 0.0000 0.0108 -0.3874 0.0000 -0.0109 -0.0987 0.0000 0.0000 0.0000 0.3329 0.0000 0.0000 0.3391 0.0782 124. (0.00014) RY*( 2)Cl 5 s( 4.46%)p 5.05( 22.55%)d16.35( 72.99%) 0.0000 0.0000 -0.0037 0.2102 -0.0209 0.0000 -0.0067 -0.4692 0.0000 0.0172 0.0702 0.0000 0.0000 0.0000 -0.1368 0.0000 0.0000 -0.8175 -0.2072 125. (0.00012) RY*( 3)Cl 5 s( 0.79%)p77.26( 61.24%)d47.91( 37.97%) 0.0000 0.0000 0.0118 -0.0063 0.0880 0.0000 -0.0289 -0.1727 0.0000 -0.0345 -0.7619 0.0000 0.0000 0.0001 -0.5152 0.0001 0.0001 0.0302 0.3367 126. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 9.71%)d 9.29( 90.29%) 127. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 87.69%)d 0.14( 12.31%) 128. (0.00002) RY*( 6)Cl 5 s( 34.44%)p 1.41( 48.72%)d 0.49( 16.84%) 129. (0.00002) RY*( 7)Cl 5 s( 2.68%)p17.63( 47.24%)d18.69( 50.08%) 130. (0.00000) RY*( 8)Cl 5 s( 95.97%)p 0.03( 3.22%)d 0.01( 0.80%) 131. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 2.65%)d36.69( 97.35%) 132. (0.00000) RY*(10)Cl 5 s( 0.87%)p 1.47( 1.27%)d99.99( 97.86%) 133. (0.00023) RY*( 1)Cl 6 s( 60.81%)p 0.26( 16.01%)d 0.38( 23.19%) 0.0000 0.0000 0.0005 0.7794 -0.0256 0.0000 0.0108 -0.3874 0.0000 0.0108 0.0986 0.0000 0.0000 0.0000 -0.3329 0.0000 0.0000 0.3390 0.0781 134. (0.00014) RY*( 2)Cl 6 s( 4.46%)p 5.05( 22.54%)d16.36( 73.00%) 0.0000 0.0000 -0.0037 0.2102 -0.0209 0.0000 -0.0067 -0.4692 0.0000 -0.0172 -0.0701 0.0000 0.0000 0.0000 0.1369 0.0000 0.0000 -0.8175 -0.2072 135. (0.00012) RY*( 3)Cl 6 s( 0.79%)p77.28( 61.24%)d47.91( 37.97%) 0.0000 0.0000 0.0118 -0.0063 0.0880 0.0000 -0.0289 -0.1727 0.0000 0.0345 0.7619 0.0000 0.0000 0.0000 0.5151 0.0000 0.0000 0.0303 0.3367 136. (0.00009) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.72%)d 9.29( 90.28%) 137. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 87.69%)d 0.14( 12.31%) 138. (0.00002) RY*( 6)Cl 6 s( 34.44%)p 1.41( 48.72%)d 0.49( 16.84%) 139. (0.00002) RY*( 7)Cl 6 s( 2.68%)p17.62( 47.23%)d18.69( 50.09%) 140. (0.00000) RY*( 8)Cl 6 s( 95.97%)p 0.03( 3.22%)d 0.01( 0.80%) 141. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 2.65%)d36.68( 97.35%) 142. (0.00000) RY*(10)Cl 6 s( 0.87%)p 1.47( 1.27%)d99.99( 97.86%) 143. (0.00031) RY*( 1)Br 7 s( 49.45%)p 0.19( 9.48%)d 0.83( 41.06%) 0.0000 0.0000 0.0000 0.0059 0.3829 0.5895 0.0208 0.0049 0.0000 0.0000 -0.0075 -0.2266 0.0000 0.0000 -0.0243 0.2070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1404 0.0000 0.0000 0.0000 0.0000 0.0000 0.5162 0.0000 0.3528 144. (0.00021) RY*( 2)Br 7 s( 24.06%)p 0.20( 4.78%)d 2.96( 71.17%) 0.0000 0.0000 0.0000 -0.0115 0.2074 0.4378 -0.0747 -0.0133 0.0000 0.0000 -0.0096 -0.1997 0.0000 0.0000 0.0333 -0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4813 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6086 0.0000 -0.3311 145. (0.00016) RY*( 3)Br 7 s( 2.39%)p21.11( 50.52%)d19.67( 47.08%) 0.0000 0.0000 0.0000 0.0078 -0.0731 0.1322 0.0321 0.0049 0.0000 0.0000 0.0322 -0.2405 0.0000 0.0000 -0.0117 0.6680 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4311 0.0000 0.1449 146. (0.00009) RY*( 4)Br 7 s( 0.00%)p 1.00( 28.65%)d 2.49( 71.35%) 147. (0.00007) RY*( 5)Br 7 s( 0.00%)p 1.00( 59.05%)d 0.69( 40.95%) 148. (0.00005) RY*( 6)Br 7 s( 15.78%)p 5.10( 80.50%)d 0.24( 3.72%) 149. (0.00004) RY*( 7)Br 7 s( 44.10%)p 0.56( 24.88%)d 0.70( 31.02%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 12.43%)d 7.05( 87.57%) 151. (0.00001) RY*( 9)Br 7 s( 48.58%)p 0.45( 21.92%)d 0.61( 29.51%) 152. (0.00001) RY*(10)Br 7 s( 17.83%)p 0.42( 7.51%)d 4.19( 74.66%) 153. (0.00000) RY*(11)Br 7 s( 97.87%)p 0.01( 0.70%)d 0.01( 1.44%) 154. (0.00000) RY*(12)Br 7 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 155. (0.00031) RY*( 1)Br 8 s( 49.46%)p 0.19( 9.49%)d 0.83( 41.06%) 0.0000 0.0000 0.0000 0.0059 0.3831 0.5893 0.0208 0.0049 0.0000 0.0000 -0.0075 -0.2267 0.0000 0.0000 0.0243 -0.2070 0.0000 0.0000 0.0000 0.0000 0.0000 0.1403 0.0000 0.0000 0.0000 0.0000 0.0000 0.5162 0.0000 0.3527 156. (0.00021) RY*( 2)Br 8 s( 24.05%)p 0.20( 4.78%)d 2.96( 71.17%) 0.0000 0.0000 0.0000 -0.0115 0.2076 0.4376 -0.0747 -0.0133 0.0000 0.0000 -0.0096 -0.1998 0.0000 0.0000 -0.0333 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.4815 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6085 0.0000 -0.3312 157. (0.00016) RY*( 3)Br 8 s( 2.39%)p21.10( 50.52%)d19.67( 47.09%) 0.0000 0.0000 0.0000 0.0078 -0.0730 0.1323 0.0321 0.0049 0.0000 0.0000 0.0322 -0.2406 0.0000 0.0000 0.0117 -0.6679 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4313 0.0000 0.1449 158. (0.00009) RY*( 4)Br 8 s( 0.00%)p 1.00( 28.63%)d 2.49( 71.37%) 159. (0.00007) RY*( 5)Br 8 s( 0.00%)p 1.00( 59.07%)d 0.69( 40.93%) 160. (0.00005) RY*( 6)Br 8 s( 15.79%)p 5.10( 80.49%)d 0.24( 3.72%) 161. (0.00004) RY*( 7)Br 8 s( 44.10%)p 0.56( 24.89%)d 0.70( 31.01%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 12.42%)d 7.05( 87.58%) 163. (0.00001) RY*( 9)Br 8 s( 48.58%)p 0.45( 21.92%)d 0.61( 29.50%) 164. (0.00001) RY*(10)Br 8 s( 17.82%)p 0.42( 7.51%)d 4.19( 74.67%) 165. (0.00000) RY*(11)Br 8 s( 97.87%)p 0.01( 0.70%)d 0.01( 1.44%) 166. (0.00000) RY*(12)Br 8 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 167. (0.12262) BD*( 1)Al 1 -Cl 3 ( 87.93%) 0.9377*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4518 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 0.0002 0.6892 0.0454 0.0000 -0.1514 0.0000 0.0889 0.0476 ( 12.07%) -0.3475*Cl 3 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5282 0.0054 0.0000 -0.0311 0.0000 0.0102 0.0178 168. (0.12263) BD*( 1)Al 1 -Cl 4 ( 87.93%) 0.9377*Al 1 s( 20.43%)p 3.73( 76.26%)d 0.16( 3.31%) 0.0000 -0.0011 0.4517 0.0139 -0.0010 0.0003 -0.5342 -0.0139 0.0000 0.0000 0.0000 -0.0002 -0.6892 -0.0454 0.0000 0.1514 0.0000 0.0889 0.0476 ( 12.07%) -0.3475*Cl 4 s( 21.31%)p 3.69( 78.55%)d 0.01( 0.14%) 0.0000 -0.0002 0.4616 0.0070 -0.0008 0.0000 0.7117 0.0005 0.0000 0.0000 0.0000 0.0000 0.5282 -0.0054 0.0000 0.0311 0.0000 0.0102 0.0178 169. (0.07204) BD*( 1)Al 1 -Cl 5 ( 82.70%) 0.9094*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 0.6958 0.0387 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 17.30%) -0.4159*Cl 5 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 -0.7327 0.0232 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0182 -0.0210 170. (0.07204) BD*( 1)Al 1 -Cl 6 ( 82.70%) 0.9094*Al 1 s( 29.52%)p 2.30( 67.79%)d 0.09( 2.69%) 0.0000 -0.0001 0.5433 -0.0085 0.0004 0.0001 0.4378 0.0231 0.0000 -0.6958 -0.0387 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 -0.0866 -0.0711 ( 17.30%) -0.4159*Cl 6 s( 27.94%)p 2.57( 71.88%)d 0.01( 0.18%) 0.0000 0.0000 0.5286 -0.0007 -0.0025 0.0000 -0.4257 0.0098 0.0000 0.7328 -0.0232 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0182 -0.0210 171. (0.14828) BD*( 1)Al 2 -Cl 3 ( 88.10%) 0.9386*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4433 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 -0.0002 -0.6897 -0.0507 0.0000 -0.1477 0.0000 -0.0866 -0.0423 ( 11.90%) -0.3450*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 0.5218 -0.0043 0.0000 -0.0299 0.0000 -0.0100 -0.0177 172. (0.14827) BD*( 1)Al 2 -Cl 4 ( 88.09%) 0.9386*Al 2 s( 19.68%)p 3.92( 77.21%)d 0.16( 3.11%) 0.0000 0.0009 -0.4434 -0.0142 0.0001 0.0002 -0.5418 -0.0209 0.0000 0.0000 0.0000 0.0002 0.6896 0.0507 0.0000 0.1477 0.0000 -0.0866 -0.0423 ( 11.91%) -0.3450*Cl 4 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 0.0002 -0.4846 -0.0080 0.0008 0.0000 0.7010 0.0013 0.0000 0.0000 0.0000 0.0000 -0.5218 0.0043 0.0000 0.0299 0.0000 -0.0100 -0.0177 173. (0.08110) BD*( 1)Al 2 -Br 7 ( 79.71%) 0.8928*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 0.0001 -0.5501 0.0064 -0.0001 0.0000 0.4302 0.0314 0.0000 -0.6972 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 0.0849 0.0639 ( 20.29%) -0.4504*Br 7 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.5000 -0.0089 0.0044 0.0003 0.0000 0.0000 0.0000 -0.3893 -0.0071 0.0000 0.0000 0.7721 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0210 174. (0.08110) BD*( 1)Al 2 -Br 8 ( 79.71%) 0.8928*Al 2 s( 30.26%)p 2.23( 67.55%)d 0.07( 2.18%) 0.0000 -0.0001 0.5501 -0.0064 0.0001 0.0000 -0.4303 -0.0314 0.0000 -0.6971 -0.0585 0.0000 0.0000 0.0000 0.1027 0.0000 0.0000 -0.0849 -0.0639 ( 20.29%) -0.4504*Br 8 s( 25.01%)p 2.99( 74.80%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.5000 0.0088 -0.0044 -0.0003 0.0000 0.0000 0.0000 0.3894 0.0071 0.0000 0.0000 0.7720 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0000 -0.0210 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.4 180.0 36.7 180.0 7.7 126.3 0.0 9.3 2. BD ( 1)Al 1 -Cl 4 135.6 180.0 143.3 180.0 7.7 53.7 0.0 9.3 3. BD ( 1)Al 1 -Cl 5 90.0 60.5 90.0 57.9 2.6 -- -- -- 4. BD ( 1)Al 1 -Cl 6 90.0 299.5 90.0 302.1 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 0.0 37.2 0.0 7.7 126.4 180.0 8.7 6. BD ( 1)Al 2 -Cl 4 135.1 0.0 142.8 0.0 7.7 53.6 180.0 8.7 7. BD ( 1)Al 2 -Br 7 90.0 117.3 90.0 121.4 4.1 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 242.7 90.0 238.6 4.1 -- -- -- 67. LP ( 1)Cl 3 -- -- 1.3 0.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 178.7 359.9 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 90.0 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 61.9 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 330.4 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 298.1 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 29.6 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Br 7 -- -- 90.0 118.0 -- -- -- -- 78. LP ( 2)Br 7 -- -- 90.0 27.1 -- -- -- -- 79. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 1)Br 8 -- -- 90.0 241.9 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.0 332.9 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 44.4 180.0 36.7 180.0 7.7 126.3 0.0 9.3 168. BD*( 1)Al 1 -Cl 4 135.6 180.0 143.3 180.0 7.7 53.7 0.0 9.3 171. BD*( 1)Al 2 -Cl 3 44.9 0.0 37.2 0.0 7.7 126.4 180.0 8.7 172. BD*( 1)Al 2 -Cl 4 135.1 0.0 142.8 0.0 7.7 53.6 180.0 8.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.66 0.70 0.039 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.10 0.78 0.026 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 1.10 0.78 0.026 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.92 0.68 0.023 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.49 0.68 0.038 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Br 7 0.55 0.74 0.018 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 8 0.55 0.74 0.018 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.66 0.70 0.039 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.10 0.78 0.026 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 1.10 0.78 0.026 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.49 0.68 0.038 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 0.92 0.68 0.023 2. BD ( 1)Al 1 -Cl 4 /173. BD*( 1)Al 2 -Br 7 0.55 0.74 0.018 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 8 0.55 0.74 0.018 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 0.70 1.14 0.025 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 6 0.81 0.83 0.023 4. BD ( 1)Al 1 -Cl 6 / 85. RY*( 3)Al 1 0.70 1.14 0.025 4. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 5 0.81 0.83 0.023 5. BD ( 1)Al 2 -Cl 3 / 89. RY*( 7)Al 1 0.53 0.87 0.019 5. BD ( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 0.57 1.05 0.022 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.92 0.71 0.023 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.08 0.71 0.035 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 0.66 0.79 0.021 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 0.66 0.79 0.021 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.94 0.70 0.042 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 8 1.11 0.75 0.026 6. BD ( 1)Al 2 -Cl 4 / 89. RY*( 7)Al 1 0.53 0.87 0.019 6. BD ( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 0.57 1.05 0.022 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.08 0.71 0.035 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 0.92 0.71 0.023 6. BD ( 1)Al 2 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.66 0.79 0.021 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 0.66 0.79 0.021 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.94 0.70 0.042 6. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 6. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 8 1.11 0.75 0.026 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 1.40 1.02 0.034 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 2.06 0.72 0.035 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 2.06 0.72 0.035 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 0.66 0.77 0.020 8. BD ( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 1.40 1.02 0.034 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 3 2.06 0.72 0.035 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 4 2.06 0.72 0.035 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 0.66 0.77 0.020 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 1.04 4.97 0.067 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 1.04 4.97 0.067 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.81 4.96 0.059 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.81 4.96 0.059 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.66 10.70 0.075 20. CR ( 2)Cl 3 / 93. RY*( 1)Al 2 0.57 10.67 0.070 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.81 10.67 0.083 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.66 10.70 0.075 25. CR ( 2)Cl 4 / 93. RY*( 1)Al 2 0.57 10.67 0.070 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.80 10.67 0.083 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.55 10.64 0.069 30. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 1.40 10.64 0.110 30. CR ( 2)Cl 5 / 87. RY*( 5)Al 1 0.61 10.44 0.071 35. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.55 10.64 0.069 35. CR ( 2)Cl 6 / 85. RY*( 3)Al 1 1.40 10.64 0.110 35. CR ( 2)Cl 6 / 87. RY*( 5)Al 1 0.61 10.44 0.071 40. CR ( 2)Br 7 / 93. RY*( 1)Al 2 0.99 68.40 0.234 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 2.70 68.35 0.386 40. CR ( 2)Br 7 / 98. RY*( 6)Al 2 0.67 68.28 0.191 41. CR ( 3)Br 7 / 95. RY*( 3)Al 2 1.13 8.69 0.089 41. CR ( 3)Br 7 /174. BD*( 1)Al 2 -Br 8 0.65 8.45 0.068 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.99 68.40 0.234 54. CR ( 2)Br 8 / 95. RY*( 3)Al 2 2.70 68.35 0.386 54. CR ( 2)Br 8 / 98. RY*( 6)Al 2 0.67 68.28 0.191 55. CR ( 3)Br 8 / 95. RY*( 3)Al 2 1.13 8.69 0.089 55. CR ( 3)Br 8 /173. BD*( 1)Al 2 -Br 7 0.65 8.45 0.068 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 0.89 1.22 0.029 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.62 1.18 0.024 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 1.11 1.19 0.033 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.71 0.51 0.033 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Cl 6 2.71 0.51 0.033 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 7 2.73 0.47 0.032 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 8 2.73 0.47 0.032 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 0.89 1.22 0.029 69. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 0.62 1.18 0.024 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 1.11 1.19 0.033 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.71 0.51 0.033 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Cl 6 2.71 0.51 0.033 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Br 7 2.73 0.47 0.032 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 8 2.73 0.47 0.032 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.64 1.31 0.026 71. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 1.44 1.32 0.039 71. LP ( 1)Cl 5 / 87. RY*( 5)Al 1 0.93 1.12 0.029 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 6 1.04 1.01 0.029 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.17 0.77 0.037 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 0.59 0.77 0.019 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.79 0.38 0.030 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.79 0.38 0.030 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 6 6.27 0.46 0.048 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 1.26 0.75 0.028 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.76 0.76 0.033 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 6.11 0.38 0.044 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Cl 4 6.11 0.38 0.044 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.64 1.31 0.026 74. LP ( 1)Cl 6 / 85. RY*( 3)Al 1 1.44 1.32 0.039 74. LP ( 1)Cl 6 / 87. RY*( 5)Al 1 0.93 1.12 0.029 74. LP ( 1)Cl 6 /169. BD*( 1)Al 1 -Cl 5 1.04 1.01 0.029 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.17 0.77 0.037 75. LP ( 2)Cl 6 / 85. RY*( 3)Al 1 0.59 0.77 0.019 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Cl 3 2.79 0.38 0.030 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Cl 4 2.79 0.38 0.030 75. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 5 6.27 0.46 0.048 76. LP ( 3)Cl 6 / 84. RY*( 2)Al 1 1.26 0.75 0.028 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.76 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Cl 3 6.11 0.38 0.044 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Cl 4 6.11 0.38 0.044 77. LP ( 1)Br 7 / 93. RY*( 1)Al 2 1.11 1.34 0.034 77. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.47 1.29 0.060 77. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.22 1.26 0.035 77. LP ( 1)Br 7 / 98. RY*( 6)Al 2 0.69 1.23 0.026 77. LP ( 1)Br 7 /174. BD*( 1)Al 2 -Br 8 1.75 1.05 0.039 78. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.03 0.69 0.034 78. LP ( 2)Br 7 / 95. RY*( 3)Al 2 0.72 0.64 0.019 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.27 0.34 0.030 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 3.27 0.34 0.030 78. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Br 8 6.88 0.40 0.047 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.18 0.70 0.026 79. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.84 0.73 0.033 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 6.66 0.34 0.043 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 4 6.65 0.34 0.043 80. LP ( 1)Br 8 / 93. RY*( 1)Al 2 1.11 1.34 0.034 80. LP ( 1)Br 8 / 95. RY*( 3)Al 2 3.47 1.29 0.060 80. LP ( 1)Br 8 / 97. RY*( 5)Al 2 1.22 1.26 0.035 80. LP ( 1)Br 8 / 98. RY*( 6)Al 2 0.69 1.23 0.026 80. LP ( 1)Br 8 /173. BD*( 1)Al 2 -Br 7 1.75 1.05 0.039 81. LP ( 2)Br 8 / 93. RY*( 1)Al 2 2.03 0.69 0.034 81. LP ( 2)Br 8 / 95. RY*( 3)Al 2 0.72 0.64 0.019 81. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 3 3.27 0.34 0.030 81. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 4 3.27 0.34 0.030 81. LP ( 2)Br 8 /173. BD*( 1)Al 2 -Br 7 6.88 0.40 0.047 82. LP ( 3)Br 8 / 94. RY*( 2)Al 2 1.18 0.70 0.026 82. LP ( 3)Br 8 / 96. RY*( 4)Al 2 1.84 0.73 0.033 82. LP ( 3)Br 8 /171. BD*( 1)Al 2 -Cl 3 6.66 0.34 0.043 82. LP ( 3)Br 8 /172. BD*( 1)Al 2 -Cl 4 6.65 0.34 0.043 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.17 0.39 0.070 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 2.91 0.37 0.109 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 0.87 0.54 0.078 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.09 0.08 0.037 167. BD*( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Cl 6 2.09 0.08 0.037 168. BD*( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 1.17 0.39 0.070 168. BD*( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 2.91 0.37 0.109 168. BD*( 1)Al 1 -Cl 4 /119. RY*( 7)Cl 4 0.87 0.54 0.078 168. BD*( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.09 0.08 0.037 168. BD*( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Cl 6 2.09 0.08 0.037 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.50 0.35 0.069 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.46 0.36 0.106 171. BD*( 1)Al 2 -Cl 3 /106. RY*( 4)Cl 3 0.54 1.03 0.077 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 0.88 0.56 0.072 171. BD*( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 5.21 0.02 0.024 171. BD*( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.64 0.02 0.008 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 2.63 0.06 0.032 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 8 2.63 0.06 0.032 172. BD*( 1)Al 2 -Cl 4 / 93. RY*( 1)Al 2 1.50 0.35 0.069 172. BD*( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 3.46 0.36 0.106 172. BD*( 1)Al 2 -Cl 4 /116. RY*( 4)Cl 4 0.54 1.03 0.077 172. BD*( 1)Al 2 -Cl 4 /119. RY*( 7)Cl 4 0.88 0.56 0.072 172. BD*( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.64 0.02 0.008 172. BD*( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 5.22 0.02 0.024 172. BD*( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Br 7 2.63 0.06 0.032 172. BD*( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 8 2.63 0.06 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96842 -0.65436 168(g),172(v),169(g),170(g) 171(g),174(v),173(v) 2. BD ( 1)Al 1 -Cl 4 1.96842 -0.65434 167(g),171(v),170(g),169(g) 172(g),174(v),173(v) 3. BD ( 1)Al 1 -Cl 5 1.97728 -0.70696 167(g),168(g),170(g),85(g) 4. BD ( 1)Al 1 -Cl 6 1.97728 -0.70696 168(g),167(g),169(g),85(g) 5. BD ( 1)Al 2 -Cl 3 1.96833 -0.67001 172(g),168(v),173(g),174(g) 167(g),169(v),170(v),94(g) 89(v) 6. BD ( 1)Al 2 -Cl 4 1.96834 -0.67003 171(g),167(v),173(g),174(g) 168(g),169(v),170(v),94(g) 89(v) 7. BD ( 1)Al 2 -Br 7 1.97055 -0.69146 171(g),172(g),95(g),174(g) 8. BD ( 1)Al 2 -Br 8 1.97055 -0.69145 171(g),172(g),95(g),173(g) 9. CR ( 1)Al 1 2.00000 -55.43173 10. CR ( 2)Al 1 1.99940 -4.94516 171(v),172(v) 11. CR ( 3)Al 1 1.99992 -2.79612 12. CR ( 4)Al 1 1.99996 -2.79319 13. CR ( 5)Al 1 1.99991 -2.79797 14. CR ( 1)Al 2 2.00000 -55.46766 15. CR ( 2)Al 2 1.99952 -4.91751 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79955 17. CR ( 4)Al 2 1.99995 -2.79654 18. CR ( 5)Al 2 1.99991 -2.80099 19. CR ( 1)Cl 3 2.00000 -100.50434 20. CR ( 2)Cl 3 1.99979 -10.28925 94(v),84(v),93(v) 21. CR ( 3)Cl 3 1.99994 -7.27776 22. CR ( 4)Cl 3 1.99999 -7.27396 23. CR ( 5)Cl 3 1.99997 -7.27725 24. CR ( 1)Cl 4 2.00000 -100.50434 25. CR ( 2)Cl 4 1.99979 -10.28926 94(v),84(v),93(v) 26. CR ( 3)Cl 4 1.99994 -7.27776 27. CR ( 4)Cl 4 1.99999 -7.27396 28. CR ( 5)Cl 4 1.99997 -7.27725 29. CR ( 1)Cl 5 2.00000 -100.47351 30. CR ( 2)Cl 5 1.99978 -10.20838 85(v),87(v),83(v) 31. CR ( 3)Cl 5 1.99997 -7.22119 32. CR ( 4)Cl 5 1.99995 -7.22333 33. CR ( 5)Cl 5 1.99999 -7.22032 34. CR ( 1)Cl 6 2.00000 -100.47351 35. CR ( 2)Cl 6 1.99978 -10.20837 85(v),87(v),83(v) 36. CR ( 3)Cl 6 1.99997 -7.22119 37. CR ( 4)Cl 6 1.99995 -7.22333 38. CR ( 5)Cl 6 1.99999 -7.22031 39. CR ( 1)Br 7 2.00000 -476.56513 40. CR ( 2)Br 7 1.99992 -68.02012 95(v),93(v),98(v) 41. CR ( 3)Br 7 1.99979 -8.36380 95(v),174(v) 42. CR ( 4)Br 7 1.99999 -55.08786 43. CR ( 5)Br 7 1.99996 -7.85721 44. CR ( 6)Br 7 1.99999 -55.08898 45. CR ( 7)Br 7 1.99991 -7.86055 46. CR ( 8)Br 7 2.00000 -55.08747 47. CR ( 9)Br 7 1.99998 -7.85628 48. CR ( 10)Br 7 1.99997 -2.66415 49. CR ( 11)Br 7 2.00000 -2.65990 50. CR ( 12)Br 7 1.99998 -2.66311 51. CR ( 13)Br 7 1.99997 -2.66411 52. CR ( 14)Br 7 1.99999 -2.66070 53. CR ( 1)Br 8 2.00000 -476.56513 54. CR ( 2)Br 8 1.99992 -68.02013 95(v),93(v),98(v) 55. CR ( 3)Br 8 1.99979 -8.36379 95(v),173(v) 56. CR ( 4)Br 8 1.99999 -55.08783 57. CR ( 5)Br 8 1.99996 -7.85723 58. CR ( 6)Br 8 1.99999 -55.08895 59. CR ( 7)Br 8 1.99991 -7.86057 60. CR ( 8)Br 8 2.00000 -55.08744 61. CR ( 9)Br 8 1.99998 -7.85630 62. CR ( 10)Br 8 1.99997 -2.66415 63. CR ( 11)Br 8 2.00000 -2.65990 64. CR ( 12)Br 8 1.99998 -2.66311 65. CR ( 13)Br 8 1.99997 -2.66411 66. CR ( 14)Br 8 1.99999 -2.66070 67. LP ( 1)Cl 3 1.98250 -0.80520 94(v),84(v),93(v) 68. LP ( 2)Cl 3 1.95417 -0.39060 173(v),174(v),169(v),170(v) 69. LP ( 1)Cl 4 1.98250 -0.80520 94(v),84(v),93(v) 70. LP ( 2)Cl 4 1.95417 -0.39060 173(v),174(v),169(v),170(v) 71. LP ( 1)Cl 5 1.98550 -0.88400 85(v),170(v),87(v),83(v) 72. LP ( 2)Cl 5 1.93453 -0.33693 170(v),167(v),168(v),83(v) 85(v) 73. LP ( 3)Cl 5 1.92784 -0.33815 168(v),167(v),86(v),84(v) 74. LP ( 1)Cl 6 1.98550 -0.88400 85(v),169(v),87(v),83(v) 75. LP ( 2)Cl 6 1.93453 -0.33692 169(v),168(v),167(v),83(v) 85(v) 76. LP ( 3)Cl 6 1.92784 -0.33814 168(v),167(v),86(v),84(v) 77. LP ( 1)Br 7 1.98035 -0.96616 95(v),174(v),97(v),93(v) 98(v) 78. LP ( 2)Br 7 1.92053 -0.31492 174(v),172(v),171(v),93(v) 95(v) 79. LP ( 3)Br 7 1.91350 -0.31621 171(v),172(v),96(v),94(v) 80. LP ( 1)Br 8 1.98035 -0.96616 95(v),173(v),97(v),93(v) 98(v) 81. LP ( 2)Br 8 1.92054 -0.31492 173(v),172(v),171(v),93(v) 95(v) 82. LP ( 3)Br 8 1.91350 -0.31621 171(v),172(v),96(v),94(v) 83. RY*( 1)Al 1 0.02467 0.42961 84. RY*( 2)Al 1 0.02179 0.41155 85. RY*( 3)Al 1 0.01804 0.43501 86. RY*( 4)Al 1 0.00879 0.42215 87. RY*( 5)Al 1 0.00356 0.23247 88. RY*( 6)Al 1 0.00324 0.36122 89. RY*( 7)Al 1 0.00193 0.20230 90. RY*( 8)Al 1 0.00165 0.28980 91. RY*( 9)Al 1 0.00043 0.26264 92. RY*( 10)Al 1 0.00001 1.90574 93. RY*( 1)Al 2 0.02899 0.37605 94. RY*( 2)Al 2 0.02536 0.38185 95. RY*( 3)Al 2 0.02084 0.32655 96. RY*( 4)Al 2 0.00950 0.41130 97. RY*( 5)Al 2 0.00529 0.29053 98. RY*( 6)Al 2 0.00313 0.25907 99. RY*( 7)Al 2 0.00198 0.22870 100. RY*( 8)Al 2 0.00184 0.38237 101. RY*( 9)Al 2 0.00075 0.20391 102. RY*( 10)Al 2 0.00001 1.97833 103. RY*( 1)Cl 3 0.00038 0.75618 104. RY*( 2)Cl 3 0.00033 0.78155 105. RY*( 3)Cl 3 0.00030 0.82095 106. RY*( 4)Cl 3 0.00025 1.05917 107. RY*( 5)Cl 3 0.00017 0.80618 108. RY*( 6)Cl 3 0.00014 0.63072 109. RY*( 7)Cl 3 0.00015 0.58167 110. RY*( 8)Cl 3 0.00006 0.55181 111. RY*( 9)Cl 3 0.00002 0.88047 112. RY*( 10)Cl 3 0.00000 4.14664 113. RY*( 1)Cl 4 0.00038 0.75618 114. RY*( 2)Cl 4 0.00033 0.78154 115. RY*( 3)Cl 4 0.00030 0.82095 116. RY*( 4)Cl 4 0.00025 1.05918 117. RY*( 5)Cl 4 0.00017 0.80618 118. RY*( 6)Cl 4 0.00014 0.63071 119. RY*( 7)Cl 4 0.00015 0.58167 120. RY*( 8)Cl 4 0.00006 0.55181 121. RY*( 9)Cl 4 0.00002 0.88047 122. RY*( 10)Cl 4 0.00000 4.14665 123. RY*( 1)Cl 5 0.00023 0.82599 124. RY*( 2)Cl 5 0.00014 0.84037 125. RY*( 3)Cl 5 0.00012 0.58890 126. RY*( 4)Cl 5 0.00009 0.81733 127. RY*( 5)Cl 5 0.00006 0.59570 128. RY*( 6)Cl 5 0.00002 0.64940 129. RY*( 7)Cl 5 0.00002 0.96753 130. RY*( 8)Cl 5 0.00000 4.14573 131. RY*( 9)Cl 5 0.00001 0.85305 132. RY*( 10)Cl 5 0.00000 0.85331 133. RY*( 1)Cl 6 0.00023 0.82600 134. RY*( 2)Cl 6 0.00014 0.84036 135. RY*( 3)Cl 6 0.00012 0.58888 136. RY*( 4)Cl 6 0.00009 0.81732 137. RY*( 5)Cl 6 0.00006 0.59572 138. RY*( 6)Cl 6 0.00002 0.64941 139. RY*( 7)Cl 6 0.00002 0.96755 140. RY*( 8)Cl 6 0.00000 4.14573 141. RY*( 9)Cl 6 0.00001 0.85305 142. RY*( 10)Cl 6 0.00000 0.85331 143. RY*( 1)Br 7 0.00031 0.57146 144. RY*( 2)Br 7 0.00021 0.87124 145. RY*( 3)Br 7 0.00016 0.67397 146. RY*( 4)Br 7 0.00009 0.48608 147. RY*( 5)Br 7 0.00007 0.58969 148. RY*( 6)Br 7 0.00005 2.82081 149. RY*( 7)Br 7 0.00004 4.13448 150. RY*( 8)Br 7 0.00002 0.47371 151. RY*( 9)Br 7 0.00001 10.66466 152. RY*( 10)Br 7 0.00001 2.79806 153. RY*( 11)Br 7 0.00000 45.54533 154. RY*( 12)Br 7 0.00000 22.16244 155. RY*( 1)Br 8 0.00031 0.57146 156. RY*( 2)Br 8 0.00021 0.87125 157. RY*( 3)Br 8 0.00016 0.67399 158. RY*( 4)Br 8 0.00009 0.48609 159. RY*( 5)Br 8 0.00007 0.58969 160. RY*( 6)Br 8 0.00005 2.82009 161. RY*( 7)Br 8 0.00004 4.13476 162. RY*( 8)Br 8 0.00002 0.47370 163. RY*( 9)Br 8 0.00001 10.66628 164. RY*( 10)Br 8 0.00001 2.79762 165. RY*( 11)Br 8 0.00000 45.54439 166. RY*( 12)Br 8 0.00000 22.16252 167. BD*( 1)Al 1 -Cl 3 0.12262 0.04357 168(g),84(g),171(g),169(g) 170(g),83(g),109(g) 168. BD*( 1)Al 1 -Cl 4 0.12263 0.04356 167(g),84(g),172(g),169(g) 170(g),83(g),119(g) 169. BD*( 1)Al 1 -Cl 5 0.07204 0.12165 170. BD*( 1)Al 1 -Cl 6 0.07204 0.12165 171. BD*( 1)Al 2 -Cl 3 0.14828 0.02540 172(g),94(g),167(g),174(g) 173(g),93(g),109(g),106(g) 172. BD*( 1)Al 2 -Cl 4 0.14827 0.02541 171(g),94(g),168(g),174(g) 173(g),93(g),119(g),116(g) 173. BD*( 1)Al 2 -Br 7 0.08110 0.08204 174. BD*( 1)Al 2 -Br 8 0.08110 0.08204 ------------------------------- Total Lewis 162.96317 ( 99.3678%) Valence non-Lewis 0.84808 ( 0.5171%) Rydberg non-Lewis 0.18875 ( 0.1151%) ------------------------------- 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 --- -2.9870 -0.0089 -0.0062 0.0030 2.3671 2.5763 Low frequencies --- 12.8896 54.3224 73.8364 Diagonal vibrational polarizability: 89.9621509 89.1569149 33.9928082 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 -- 12.7520 54.3199 73.8364 Red. masses -- 43.5568 43.2134 49.4028 Frc consts -- 0.0042 0.0751 0.1587 IR Inten -- 0.3473 0.0000 0.1722 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.03 0.00 0.00 0.00 0.00 0.30 0.00 0.00 2 13 0.00 -0.12 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 17 0.00 -0.34 0.00 0.00 -0.15 0.00 0.19 0.00 -0.08 4 17 0.00 -0.34 0.00 0.00 0.15 0.00 0.19 0.00 0.08 5 17 -0.44 0.28 0.00 0.00 0.00 0.62 0.48 -0.09 0.00 6 17 0.44 0.28 0.00 0.00 0.00 -0.62 0.48 0.09 0.00 7 35 0.31 0.04 0.00 0.00 0.00 -0.31 -0.36 -0.21 0.00 8 35 -0.31 0.04 0.00 0.00 0.00 0.31 -0.36 0.21 0.00 4 5 6 A A A Frequencies -- 98.2833 117.0888 120.1827 Red. masses -- 43.6808 36.1948 36.0373 Frc consts -- 0.2486 0.2924 0.3067 IR Inten -- 0.0339 0.0000 5.9663 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.22 2 13 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.47 3 17 0.00 0.22 0.00 0.00 0.64 0.00 0.11 0.00 0.47 4 17 0.00 0.22 0.00 0.00 -0.64 0.00 -0.11 0.00 0.47 5 17 0.41 0.18 0.00 0.00 0.00 0.28 0.00 0.00 -0.31 6 17 -0.41 0.18 0.00 0.00 0.00 -0.28 0.00 0.00 -0.30 7 35 0.29 -0.19 0.00 0.00 0.00 0.12 0.00 0.00 -0.19 8 35 -0.29 -0.19 0.00 0.00 0.00 -0.12 0.00 0.00 -0.19 7 8 9 A A A Frequencies -- 123.7286 163.4280 167.3403 Red. masses -- 40.0369 31.2820 35.5116 Frc consts -- 0.3611 0.4923 0.5859 IR Inten -- 10.5875 1.0446 6.8866 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 0.00 0.00 0.00 0.00 0.54 0.00 -0.34 0.00 2 13 -0.38 0.00 0.00 0.00 0.00 -0.50 0.00 -0.09 0.00 3 17 -0.27 0.00 -0.07 -0.37 0.00 0.08 0.00 0.51 0.00 4 17 -0.27 0.00 0.07 0.37 0.00 0.08 0.00 0.51 0.00 5 17 0.41 -0.31 0.00 0.00 0.00 -0.28 -0.35 -0.18 0.00 6 17 0.41 0.31 0.00 0.00 0.00 -0.28 0.35 -0.18 0.00 7 35 0.03 0.27 0.00 0.00 0.00 0.08 0.11 -0.08 0.00 8 35 0.03 -0.27 0.00 0.00 0.00 0.08 -0.11 -0.08 0.00 10 11 12 A A A Frequencies -- 190.3171 264.6987 275.4274 Red. masses -- 40.6436 31.0205 39.2890 Frc consts -- 0.8674 1.2806 1.7560 IR Inten -- 1.0498 0.2535 16.8689 Atom AN X Y Z X Y Z X Y Z 1 13 0.49 0.00 0.00 0.00 0.00 0.46 -0.27 0.00 0.00 2 13 -0.26 0.00 0.00 0.00 0.00 -0.53 0.12 0.00 0.00 3 17 0.20 0.00 -0.25 0.50 0.00 0.02 0.42 0.00 0.42 4 17 0.20 0.00 0.25 -0.50 0.00 0.02 0.42 0.00 -0.42 5 17 -0.05 0.38 0.00 0.00 0.00 0.04 -0.08 -0.21 0.00 6 17 -0.05 -0.38 0.00 0.00 0.00 0.04 -0.08 0.21 0.00 7 35 -0.11 0.28 0.00 0.00 0.00 -0.01 -0.13 0.20 0.00 8 35 -0.11 -0.28 0.00 0.00 0.00 -0.01 -0.13 -0.20 0.00 13 14 15 A A A Frequencies -- 324.0367 413.6065 416.9176 Red. masses -- 34.4137 29.3236 30.3098 Frc consts -- 2.1290 2.9556 3.1041 IR Inten -- 33.6124 138.1155 277.8737 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.00 0.00 0.00 0.00 0.63 0.16 0.00 0.00 2 13 0.12 0.00 0.00 0.00 0.00 0.56 0.89 0.00 0.00 3 17 -0.28 0.00 0.49 0.02 0.00 -0.38 -0.17 0.00 -0.15 4 17 -0.28 0.00 -0.49 -0.02 0.00 -0.38 -0.17 0.00 0.15 5 17 0.18 0.32 0.00 0.00 0.00 -0.04 -0.06 -0.12 0.00 6 17 0.18 -0.32 0.00 0.00 0.00 -0.04 -0.06 0.12 0.00 7 35 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.08 0.13 0.00 8 35 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.08 -0.13 0.00 16 17 18 A A A Frequencies -- 503.6883 534.6703 608.7110 Red. masses -- 29.6028 30.2050 29.1085 Frc consts -- 4.4249 5.0875 6.3547 IR Inten -- 114.0732 123.9081 183.1802 Atom AN X Y Z X Y Z X Y Z 1 13 0.79 0.00 0.00 0.00 -0.06 0.00 0.00 0.85 0.00 2 13 -0.24 0.00 0.00 0.00 0.97 0.00 0.00 0.07 0.00 3 17 -0.05 0.00 0.12 0.00 -0.02 0.00 0.00 -0.01 0.00 4 17 -0.05 0.00 -0.12 0.00 -0.02 0.00 0.00 -0.01 0.00 5 17 -0.20 -0.32 0.00 0.02 0.03 0.00 -0.17 -0.32 0.00 6 17 -0.20 0.32 0.00 -0.02 0.03 0.00 0.17 -0.32 0.00 7 35 0.02 -0.03 0.00 0.08 -0.16 0.00 0.00 -0.01 0.00 8 35 0.02 0.03 0.00 -0.08 -0.16 0.00 0.00 -0.01 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3712.513496299.797298676.89885 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02333 0.01375 0.00998 Rotational constants (GHZ): 0.48612 0.28648 0.20799 Zero-point vibrational energy 26694.9 (Joules/Mol) 6.38023 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.35 78.15 106.23 141.41 168.46 (Kelvin) 172.92 178.02 235.14 240.77 273.82 380.84 396.28 466.22 595.09 599.85 724.69 769.27 875.80 Zero-point correction= 0.010168 (Hartree/Particle) Thermal correction to Energy= 0.022639 Thermal correction to Enthalpy= 0.023584 Thermal correction to Gibbs Free Energy= -0.034051 Sum of electronic and zero-point Energies= -7469.527726 Sum of electronic and thermal Energies= -7469.515254 Sum of electronic and thermal Enthalpies= -7469.514310 Sum of electronic and thermal Free Energies= -7469.571945 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.206 36.647 121.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.673 Vibrational 12.429 30.686 44.164 Vibration 1 0.593 1.987 7.528 Vibration 2 0.596 1.976 4.654 Vibration 3 0.599 1.966 4.048 Vibration 4 0.604 1.950 3.488 Vibration 5 0.608 1.935 3.148 Vibration 6 0.609 1.932 3.097 Vibration 7 0.610 1.929 3.041 Vibration 8 0.623 1.887 2.510 Vibration 9 0.624 1.883 2.465 Vibration 10 0.634 1.853 2.225 Vibration 11 0.671 1.738 1.631 Vibration 12 0.677 1.719 1.562 Vibration 13 0.709 1.627 1.290 Vibration 14 0.777 1.441 0.914 Vibration 15 0.780 1.433 0.903 Vibration 16 0.859 1.242 0.649 Vibration 17 0.890 1.173 0.577 Vibration 18 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.459658D+16 15.662435 36.064090 Total V=0 0.218358D+21 20.339169 46.832666 Vib (Bot) 0.347729D+01 0.541242 1.246255 Vib (Bot) 1 0.162479D+02 1.210796 2.787961 Vib (Bot) 2 0.380399D+01 0.580240 1.336052 Vib (Bot) 3 0.279175D+01 0.445876 1.026668 Vib (Bot) 4 0.208881D+01 0.319899 0.736595 Vib (Bot) 5 0.174648D+01 0.242165 0.557605 Vib (Bot) 6 0.170032D+01 0.230530 0.530815 Vib (Bot) 7 0.165021D+01 0.217540 0.500904 Vib (Bot) 8 0.123572D+01 0.091918 0.211650 Vib (Bot) 9 0.120533D+01 0.081104 0.186750 Vib (Bot) 10 0.105149D+01 0.021807 0.050212 Vib (Bot) 11 0.732076D+00 -0.135444 -0.311871 Vib (Bot) 12 0.699722D+00 -0.155075 -0.357072 Vib (Bot) 13 0.578721D+00 -0.237531 -0.546934 Vib (Bot) 14 0.426598D+00 -0.369981 -0.851914 Vib (Bot) 15 0.422151D+00 -0.374532 -0.862392 Vib (Bot) 16 0.325230D+00 -0.487810 -1.123224 Vib (Bot) 17 0.297814D+00 -0.526055 -1.211286 Vib (Bot) 18 0.243105D+00 -0.614207 -1.414263 Vib (V=0) 0.165187D+06 5.217975 12.014831 Vib (V=0) 1 0.167555D+02 1.224158 2.818729 Vib (V=0) 2 0.433671D+01 0.637161 1.467117 Vib (V=0) 3 0.333617D+01 0.523248 1.204823 Vib (V=0) 4 0.264782D+01 0.422889 0.973737 Vib (V=0) 5 0.231665D+01 0.364860 0.840121 Vib (V=0) 6 0.227231D+01 0.356468 0.820797 Vib (V=0) 7 0.222430D+01 0.347193 0.799441 Vib (V=0) 8 0.183304D+01 0.263172 0.605975 Vib (V=0) 9 0.180492D+01 0.256457 0.590515 Vib (V=0) 10 0.166432D+01 0.221237 0.509416 Vib (V=0) 11 0.138653D+01 0.141929 0.326804 Vib (V=0) 12 0.136001D+01 0.133541 0.307489 Vib (V=0) 13 0.126480D+01 0.102022 0.234914 Vib (V=0) 14 0.115726D+01 0.063430 0.146052 Vib (V=0) 15 0.115438D+01 0.062348 0.143562 Vib (V=0) 16 0.109647D+01 0.039996 0.092094 Vib (V=0) 17 0.108197D+01 0.034217 0.078787 Vib (V=0) 18 0.105597D+01 0.023651 0.054457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.509948D+07 6.707526 15.444649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000008049 0.000005140 -0.000001614 2 13 0.000077206 0.000081194 -0.000002422 3 17 -0.000043368 -0.000046174 -0.000000352 4 17 -0.000049231 -0.000047324 0.000000377 5 17 -0.000006389 -0.000006980 -0.000001874 6 17 -0.000007224 -0.000006789 0.000002473 7 35 0.000011422 0.000011460 -0.000024984 8 35 0.000009535 0.000009473 0.000028394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081194 RMS 0.000031225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072731 RMS 0.000029854 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 --- 0.00120 0.03032 0.03545 0.03875 0.04680 Eigenvalues --- 0.04946 0.05858 0.06660 0.07391 0.07734 Eigenvalues --- 0.08649 0.09594 0.10351 0.12083 0.15492 Eigenvalues --- 0.16491 0.16876 0.17949 Angle between quadratic step and forces= 13.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077368 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32332 -0.00001 0.00000 -0.00023 -0.00023 4.32309 R2 4.32340 -0.00002 0.00000 -0.00031 -0.00031 4.32309 R3 3.95866 0.00000 0.00000 0.00006 0.00006 3.95872 R4 3.95867 0.00000 0.00000 0.00005 0.00005 3.95872 R5 4.36081 0.00007 0.00000 0.00089 0.00089 4.36170 R6 4.36071 0.00007 0.00000 0.00099 0.00099 4.36170 R7 4.21483 -0.00001 0.00000 -0.00017 -0.00017 4.21466 R8 4.21485 -0.00002 0.00000 -0.00019 -0.00019 4.21466 A1 1.59235 -0.00003 0.00000 -0.00021 -0.00021 1.59214 A2 1.92262 0.00001 0.00000 0.00016 0.00016 1.92278 A3 1.92263 0.00001 0.00000 0.00015 0.00015 1.92278 A4 1.92263 0.00001 0.00000 0.00015 0.00015 1.92278 A5 1.92258 0.00001 0.00000 0.00020 0.00020 1.92278 A6 2.11125 -0.00002 0.00000 -0.00038 -0.00038 2.11086 A7 1.57490 -0.00007 0.00000 -0.00077 -0.00077 1.57414 A8 1.90014 0.00003 0.00000 0.00037 0.00037 1.90052 A9 1.90017 0.00003 0.00000 0.00035 0.00035 1.90052 A10 1.90016 0.00003 0.00000 0.00036 0.00036 1.90052 A11 1.90019 0.00003 0.00000 0.00033 0.00033 1.90052 A12 2.18929 -0.00005 0.00000 -0.00066 -0.00066 2.18863 A13 1.55796 0.00005 0.00000 0.00049 0.00049 1.55845 A14 1.55797 0.00005 0.00000 0.00049 0.00049 1.55845 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D2 1.95527 0.00000 0.00000 0.00015 0.00015 1.95542 D3 -1.95530 0.00000 0.00000 -0.00010 -0.00010 -1.95540 D4 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D5 -1.95526 0.00000 0.00000 -0.00016 -0.00016 -1.95542 D6 1.95534 0.00000 0.00000 0.00006 0.00006 1.95540 D7 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D8 -1.92110 -0.00001 0.00000 -0.00020 -0.00020 -1.92129 D9 1.92121 0.00001 0.00000 0.00006 0.00006 1.92127 D10 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D11 1.92108 0.00001 0.00000 0.00021 0.00021 1.92129 D12 -1.92119 -0.00001 0.00000 -0.00008 -0.00008 -1.92127 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-1.782586D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2878 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2878 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3076 -DE/DX = 0.0001 ! ! R6 R(2,4) 2.3076 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.2304 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2304 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.235 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.1582 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.1584 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.1587 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.1558 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.9655 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.2352 -DE/DX = -0.0001 ! ! A8 A(3,2,7) 108.8702 -DE/DX = 0.0 ! ! A9 A(3,2,8) 108.8716 -DE/DX = 0.0 ! ! A10 A(4,2,7) 108.8712 -DE/DX = 0.0 ! ! A11 A(4,2,8) 108.8728 -DE/DX = 0.0 ! ! A12 A(7,2,8) 125.4369 -DE/DX = -0.0001 ! ! A13 A(1,3,2) 89.2648 -DE/DX = 0.0001 ! ! A14 A(1,4,2) 89.265 -DE/DX = 0.0001 ! ! D1 D(4,1,3,2) -0.0024 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.0286 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.0304 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0024 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.0281 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.0327 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0024 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -110.0707 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 110.0774 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0024 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 110.0697 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -110.0763 -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,-0.747117652,1.633638 1465,0.000147319|Al,1.5356855961,3.9167420452,-0.0001606011|Cl,-0.7719 514541,3.9213049183,-0.0002023047|Cl,1.5405956689,1.6091574312,0.00009 50976|Cl,-1.4768503452,0.9040456599,1.8231992156|Cl,-1.4768422074,0.90 3480798,-1.8226851617|Br,2.2584450787,4.6399022707,1.9820881613|Br,2.2 585730248,4.6395281801,-1.982513006||Version=EM64W-G09RevD.01|State=1- A|HF=-7469.5378937|RMSD=6.947e-010|RMSF=3.122e-005|ZeroPoint=0.0101675 |Thermal=0.0226395|Dipole=0.2718331,0.2718665,-0.0000418|DipoleDeriv=1 .8038141,0.4958669,-0.0000789,0.4958704,1.8039781,0.0000203,-0.0000843 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20,-0.00063126,-0.00037728,0.02477864,0.00371058,-0.00068821,0.0001543 0,-0.01332615,-0.02214582,-0.03831809,-0.00128080,0.00194538,-0.000825 52,-0.00414608,-0.00620593,-0.00547596,-0.00058400,-0.00000661,0.00038 315,-0.00063128,0.00004087,-0.00037745,0.01659781,0.02479649,0.0020547 1,0.00205538,-0.00142220,-0.03687008,-0.03689163,-0.11566525,-0.003893 59,-0.00227629,-0.00099882,-0.00227484,-0.00389344,-0.00099807,-0.0003 9686,-0.00039686,0.00099512,-0.00040644,-0.00040659,-0.00008770,0.0431 1161,0.04313546,0.12598910,-0.00068962,0.00371033,-0.00015501,-0.02213 479,-0.01332034,0.03830260,-0.00620357,-0.00414665,0.00547598,0.001946 45,-0.00127901,0.00082444,0.00004115,-0.00063117,0.00037751,-0.0000064 7,-0.00058409,-0.00038288,0.00226402,-0.00034008,-0.00132450,0.0247828 3,0.00371012,-0.00068866,-0.00015462,-0.01332043,-0.02213063,0.0382968 8,-0.00127998,0.00194580,0.00082474,-0.00414584,-0.00620329,0.00547654 ,-0.00063115,0.00004106,0.00037745,-0.00058399,-0.00000668,-0.00038292 ,-0.00033974,0.00226383,-0.00132603,0.01659101,0.02477857,-0.00205537, -0.00205533,-0.00142131,0.03687588,0.03687029,-0.11566953,0.00389317,0 .00227535,-0.00099899,0.00227570,0.00389397,-0.00099987,0.00040655,0.0 0040651,-0.00008788,0.00039697,0.00039710,0.00099496,0.00132522,0.0013 2412,-0.00781219,-0.04311813,-0.04311204,0.12599480||-0.00000805,-0.00 000514,0.00000161,-0.00007721,-0.00008119,0.00000242,0.00004337,0.0000 4617,0.00000035,0.00004923,0.00004732,-0.00000038,0.00000639,0.0000069 8,0.00000187,0.00000722,0.00000679,-0.00000247,-0.00001142,-0.00001146 ,0.00002498,-0.00000954,-0.00000947,-0.00002839|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown 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 16:35:38 2019.