Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13472. 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\Isomer3.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 -0.45287 -1.19353 -0.58901 Al 1.09032 0.34966 -0.58901 Cl -0.45291 0.34965 -0.58928 Cl 1.09038 -1.19353 -0.58901 Cl -1.36635 -2.10763 1.24063 Cl 2.00395 1.2641 1.24038 Br 2.06552 1.32448 -2.54113 Br -1.42823 -2.16915 -2.54066 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(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 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(3,1,8) 114.0826 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(5,1,8) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0724 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.093 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0706 estimate D2E/DX2 ! ! A12 A(6,2,7) 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(8,1,3,2) -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(8,1,4,2) 116.5601 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -116.5508 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 116.5393 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -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 -0.452868 -1.193535 -0.589008 2 13 0 1.090318 0.349655 -0.589008 3 17 0 -0.452911 0.349652 -0.589278 4 17 0 1.090379 -1.193535 -0.589008 5 17 0 -1.366353 -2.107634 1.240629 6 17 0 2.003949 1.264103 1.240381 7 35 0 2.065516 1.324483 -2.541135 8 35 0 -1.428229 -2.169152 -2.540659 --------------------------------------------------------------------- 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 3.927162 2.240000 3.196879 3.197070 4.767342 7 Br 4.061215 2.390000 3.332044 3.331982 6.152957 8 Br 2.390000 4.061577 3.332193 3.332290 3.782294 6 7 8 6 Cl 0.000000 7 Br 3.782499 0.000000 8 Br 6.153320 4.940823 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 1.091096 0.453854 0.000104 2 13 0 -1.091302 0.453870 -0.000012 3 17 0 -0.000131 0.453677 1.091273 4 17 0 -0.000086 0.453778 -1.091196 5 17 0 2.383406 2.283481 -0.000402 6 17 0 -2.383936 2.283268 0.000355 7 35 0 -2.470192 -1.498247 -0.000197 8 35 0 2.470631 -1.497807 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115152 0.3350918 0.2331024 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 1899.6400883752 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= 6.83D-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) = -7468.29344572 A.U. after 14 cycles NFock= 14 Conv=0.96D-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 -- -482.91341-482.91334-101.63884-101.63883-101.53826 Alpha occ. eigenvalues -- -101.53825 -61.87571 -61.87501 -56.39239 -56.39233 Alpha occ. eigenvalues -- -56.39062 -56.39060 -56.39051 -56.39049 -56.14755 Alpha occ. eigenvalues -- -56.14755 -9.61186 -9.61185 -9.45526 -9.45524 Alpha occ. eigenvalues -- -8.58405 -8.58384 -7.36630 -7.36629 -7.36588 Alpha occ. eigenvalues -- -7.36577 -7.35992 -7.35987 -7.21565 -7.21563 Alpha occ. eigenvalues -- -7.21119 -7.21117 -7.21106 -7.21105 -6.53267 Alpha occ. eigenvalues -- -6.53267 -6.52645 -6.52644 -6.52631 -6.52631 Alpha occ. eigenvalues -- -4.29829 -4.29712 -2.85902 -2.85540 -2.85446 Alpha occ. eigenvalues -- -2.85115 -2.83438 -2.83369 -2.64907 -2.64906 Alpha occ. eigenvalues -- -2.64730 -2.64730 -2.64719 -2.64718 -2.64221 Alpha occ. eigenvalues -- -2.64221 -2.64221 -2.64221 -1.18458 -1.02853 Alpha occ. eigenvalues -- -0.81377 -0.81066 -0.76398 -0.76236 -0.67538 Alpha occ. eigenvalues -- -0.66656 -0.64138 -0.61319 -0.52489 -0.46765 Alpha occ. eigenvalues -- -0.41454 -0.39061 -0.37037 -0.35155 -0.33745 Alpha occ. eigenvalues -- -0.33493 -0.33174 -0.32809 -0.30774 -0.30634 Alpha occ. eigenvalues -- -0.30300 -0.29998 Alpha virt. eigenvalues -- -0.05756 -0.00349 -0.00097 -0.00010 0.02019 Alpha virt. eigenvalues -- 0.03067 0.04333 0.04819 0.06675 0.07086 Alpha virt. eigenvalues -- 0.10404 0.13707 0.14766 0.15615 0.16425 Alpha virt. eigenvalues -- 0.19968 0.22653 0.23850 0.23987 0.25920 Alpha virt. eigenvalues -- 0.26967 0.27098 0.33009 0.34287 0.34567 Alpha virt. eigenvalues -- 0.36872 0.38468 0.39689 0.40666 0.44588 Alpha virt. eigenvalues -- 0.45201 0.45887 0.46389 0.47495 0.48069 Alpha virt. eigenvalues -- 0.48381 0.49268 0.49304 0.50094 0.53347 Alpha virt. eigenvalues -- 0.54345 0.55672 0.55754 0.56808 0.57495 Alpha virt. eigenvalues -- 0.59559 0.60395 0.64038 0.64339 0.66145 Alpha virt. eigenvalues -- 0.67415 0.68275 0.70327 0.71562 0.74839 Alpha virt. eigenvalues -- 0.78640 0.82842 0.86286 0.86332 0.86777 Alpha virt. eigenvalues -- 0.87720 0.87943 0.88080 0.90120 0.93280 Alpha virt. eigenvalues -- 0.94165 0.97786 0.97862 0.98483 1.04502 Alpha virt. eigenvalues -- 1.08742 1.13053 1.13428 1.18097 1.24420 Alpha virt. eigenvalues -- 1.31631 1.46389 1.57343 1.65001 1.66804 Alpha virt. eigenvalues -- 1.75580 1.79388 1.94325 1.98445 4.14308 Alpha virt. eigenvalues -- 4.26255 4.29358 4.31201 8.75586 8.79486 Alpha virt. eigenvalues -- 75.77602 76.58628 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91341-482.91334-101.63884-101.63883-101.53826 1 1 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00010 -0.00014 0.00005 0.00003 0.00002 3 2PX 0.00005 0.00000 -0.00003 -0.00002 0.00000 4 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00002 -0.00003 0.00000 6 3S 0.00044 -0.00094 -0.00041 -0.00022 0.00009 7 3PX -0.00052 0.00044 0.00027 0.00014 -0.00006 8 3PY -0.00006 -0.00017 -0.00002 -0.00001 0.00000 9 3PZ 0.00000 0.00000 -0.00013 0.00025 0.00000 10 4S 0.00147 0.00206 -0.00008 -0.00004 -0.00031 11 4PX 0.00126 0.00068 0.00004 0.00002 0.00013 12 4PY -0.00329 -0.00111 0.00000 0.00000 0.00012 13 4PZ 0.00000 0.00000 -0.00005 0.00010 0.00000 14 5XX 0.00019 -0.00003 -0.00005 -0.00003 0.00002 15 5YY -0.00009 -0.00009 0.00021 0.00011 0.00001 16 5ZZ 0.00016 0.00003 0.00001 0.00001 0.00000 17 5XY 0.00009 0.00006 -0.00001 -0.00001 0.00000 18 5XZ 0.00000 0.00000 0.00012 -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 -0.00011 -0.00014 0.00005 0.00003 -0.00001 22 2PX 0.00005 0.00000 0.00003 0.00002 0.00001 23 2PY 0.00002 -0.00001 0.00000 0.00000 -0.00001 24 2PZ 0.00000 0.00000 0.00002 -0.00003 0.00000 25 3S -0.00048 -0.00092 -0.00041 -0.00022 0.00012 26 3PX -0.00053 -0.00042 -0.00027 -0.00015 -0.00004 27 3PY 0.00006 -0.00017 -0.00002 -0.00001 0.00005 28 3PZ 0.00000 0.00000 -0.00013 0.00025 0.00000 29 4S -0.00138 0.00212 -0.00008 -0.00004 0.00007 30 4PX 0.00123 -0.00072 -0.00004 -0.00002 0.00023 31 4PY 0.00324 -0.00124 0.00000 0.00000 -0.00025 32 4PZ 0.00000 0.00000 -0.00005 0.00010 0.00000 33 5XX -0.00019 -0.00002 -0.00005 -0.00003 -0.00003 34 5YY 0.00009 -0.00010 0.00021 0.00011 0.00004 35 5ZZ -0.00016 0.00003 0.00001 0.00001 -0.00004 36 5XY 0.00009 -0.00007 0.00001 0.00001 -0.00005 37 5XZ 0.00000 0.00000 -0.00012 0.00023 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.95232 -0.29164 0.00000 40 2S 0.00000 -0.00002 0.01461 -0.00447 0.00001 41 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 43 2PZ 0.00000 -0.00001 0.00002 0.00001 0.00000 44 3S 0.00000 -0.00005 -0.02039 0.00609 0.00002 45 3PX -0.00010 0.00000 0.00000 0.00000 -0.00001 46 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00008 -0.00020 0.00002 -0.00001 48 4S 0.00000 0.00013 0.00226 -0.00082 -0.00006 49 4PX -0.00060 0.00001 0.00000 0.00000 0.00003 50 4PY 0.00001 0.00047 0.00000 0.00000 0.00000 51 4PZ -0.00001 -0.00069 -0.00019 0.00006 0.00005 52 5XX 0.00000 0.00000 0.00739 -0.00226 0.00000 53 5YY 0.00000 -0.00004 0.00732 -0.00222 0.00001 54 5ZZ 0.00000 0.00003 0.00746 -0.00211 0.00001 55 5XY 0.00001 0.00000 0.00000 0.00000 0.00001 56 5XZ 0.00008 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.29164 0.95232 0.00000 59 2S 0.00000 -0.00002 0.00448 0.01461 0.00001 60 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00001 -0.00002 -0.00001 0.00000 63 3S 0.00000 -0.00005 -0.00637 -0.02031 0.00002 64 3PX -0.00010 0.00000 0.00000 0.00000 -0.00001 65 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.00008 0.00010 0.00018 0.00001 67 4S 0.00000 0.00013 0.00058 0.00233 -0.00006 68 4PX -0.00060 0.00001 0.00000 0.00000 0.00003 69 4PY 0.00001 0.00047 0.00000 0.00000 0.00000 70 4PZ 0.00001 0.00069 0.00006 0.00019 -0.00005 71 5XX 0.00000 0.00000 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12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 170 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 171 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 2S 4.75186 147 3S -1.88673 2.01295 148 4S -1.79377 2.63273 4.46501 149 5S -0.08663 0.03314 -0.03708 0.99671 150 6S -0.07979 0.10076 0.21671 0.56028 0.63570 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.59252 -0.72997 -1.23030 -0.08385 -0.11965 164 11YY 0.59239 -0.72979 -1.22958 -0.08579 -0.11734 165 11ZZ 0.59263 -0.73023 -1.23107 -0.08172 -0.12206 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00183 -0.01034 -0.05328 -0.01601 -0.08547 170 12YY 0.00184 -0.01040 -0.05362 -0.01363 -0.08729 171 12ZZ 0.00183 -0.01029 -0.05293 -0.01881 -0.08506 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30337 152 7PY 0.00000 2.30219 153 7PZ 0.00000 0.00000 2.30482 154 8PX -0.30881 0.00000 0.00000 2.45567 155 8PY 0.00000 -0.30749 0.00000 0.00000 2.44415 156 8PZ 0.00000 0.00000 -0.31031 0.00000 0.00000 157 9PX 0.00163 0.00000 0.00000 -0.11549 0.00000 158 9PY 0.00000 0.00145 0.00000 0.00000 -0.10768 159 9PZ 0.00000 0.00000 0.00187 0.00000 0.00000 160 10PX 0.00084 0.00000 0.00000 -0.03490 0.00000 161 10PY 0.00000 0.00076 0.00000 0.00000 -0.03161 162 10PZ 0.00000 0.00000 0.00088 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.46732 157 9PX 0.00000 0.66692 158 9PY 0.00000 0.00000 0.62822 159 9PZ -0.12269 0.00000 0.00000 0.69543 160 10PX 0.00000 0.34451 0.00000 0.00000 0.41512 161 10PY 0.00000 0.00000 0.31081 0.00000 0.00000 162 10PZ -0.03965 0.00000 0.00000 0.39754 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.36182 162 10PZ 0.00000 0.52325 163 11XX 0.00000 0.00000 2.71486 164 11YY 0.00000 0.00000 -0.08623 2.71432 165 11ZZ 0.00000 0.00000 -0.08621 -0.08621 2.71542 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.05526 0.01409 0.01439 170 12YY 0.00000 0.00000 0.01427 0.05523 0.01441 171 12ZZ 0.00000 0.00000 0.01421 0.01406 0.05550 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98210 167 11XZ 0.00000 1.98254 168 11YZ 0.00000 0.00000 1.98239 169 12XX 0.00000 0.00000 0.00000 0.08398 170 12YY 0.00000 0.00000 0.00000 0.02714 0.08670 171 12ZZ 0.00000 0.00000 0.00000 0.02680 0.02711 172 12XY 0.00862 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00827 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00836 0.00000 0.00000 171 172 173 174 171 12ZZ 0.08170 172 12XY 0.00000 0.00274 173 12XZ 0.00000 0.00000 0.00174 174 12YZ 0.00000 0.00000 0.00000 0.00204 Gross orbital populations: 1 1 1 Al 1S 1.99885 2 2S 1.99098 3 2PX 1.98562 4 2PY 1.98675 5 2PZ 1.98884 6 3S 0.91175 7 3PX 0.55745 8 3PY 0.59567 9 3PZ 0.50278 10 4S -0.01325 11 4PX 0.14109 12 4PY 0.05915 13 4PZ 0.08960 14 5XX 0.02958 15 5YY 0.04130 16 5ZZ 0.02145 17 5XY 0.16734 18 5XZ 0.14723 19 5YZ 0.09897 20 2 Al 1S 1.99885 21 2S 1.99098 22 2PX 1.98562 23 2PY 1.98675 24 2PZ 1.98884 25 3S 0.91175 26 3PX 0.55744 27 3PY 0.59568 28 3PZ 0.50278 29 4S -0.01326 30 4PX 0.14106 31 4PY 0.05914 32 4PZ 0.08960 33 5XX 0.02958 34 5YY 0.04131 35 5ZZ 0.02145 36 5XY 0.16733 37 5XZ 0.14723 38 5YZ 0.09897 39 3 Cl 1S 1.99864 40 2S 1.98804 41 2PX 1.98955 42 2PY 1.99119 43 2PZ 1.99030 44 3S 1.41239 45 3PX 1.34173 46 3PY 1.33114 47 3PZ 1.38533 48 4S 0.17497 49 4PX 0.07456 50 4PY 0.27823 51 4PZ 0.17076 52 5XX 0.03821 53 5YY -0.02254 54 5ZZ 0.03289 55 5XY 0.00802 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 1.33114 66 3PZ 1.38533 67 4S 0.17497 68 4PX 0.07456 69 4PY 0.27824 70 4PZ 0.17076 71 5XX 0.03821 72 5YY -0.02254 73 5ZZ 0.03289 74 5XY 0.00802 75 5XZ 0.01790 76 5YZ 0.01892 77 5 Cl 1S 1.99865 78 2S 1.98850 79 2PX 1.99104 80 2PY 1.99059 81 2PZ 1.99174 82 3S 1.45574 83 3PX 1.20989 84 3PY 1.16004 85 3PZ 1.25458 86 4S 0.55771 87 4PX 0.55261 88 4PY 0.49640 89 4PZ 0.66140 90 5XX -0.01503 91 5YY -0.00953 92 5ZZ -0.02034 93 5XY 0.00408 94 5XZ 0.00060 95 5YZ 0.00084 96 6 Cl 1S 1.99865 97 2S 1.98850 98 2PX 1.99104 99 2PY 1.99059 100 2PZ 1.99174 101 3S 1.45575 102 3PX 1.20986 103 3PY 1.16006 104 3PZ 1.25458 105 4S 0.55770 106 4PX 0.55257 107 4PY 0.49643 108 4PZ 0.66139 109 5XX -0.01503 110 5YY -0.00954 111 5ZZ -0.02034 112 5XY 0.00408 113 5XZ 0.00060 114 5YZ 0.00084 115 7 Br 1S 2.00284 116 2S 2.19055 117 3S 0.73329 118 4S 1.66345 119 5S 1.18694 120 6S 0.73916 121 7PX 1.99706 122 7PY 1.99697 123 7PZ 1.99728 124 8PX 1.99318 125 8PY 1.99275 126 8PZ 1.99369 127 9PX 0.95311 128 9PY 0.90877 129 9PZ 0.99023 130 10PX 0.79773 131 10PY 0.73158 132 10PZ 0.91983 133 11XX 1.05627 134 11YY 1.05607 135 11ZZ 1.05653 136 11XY 1.99045 137 11XZ 1.99079 138 11YZ 1.99070 139 12XX 0.08044 140 12YY 0.09087 141 12ZZ 0.07019 142 12XY 0.01653 143 12XZ 0.01069 144 12YZ 0.01127 145 8 Br 1S 2.00284 146 2S 2.19055 147 3S 0.73329 148 4S 1.66345 149 5S 1.18695 150 6S 0.73914 151 7PX 1.99706 152 7PY 1.99697 153 7PZ 1.99728 154 8PX 1.99318 155 8PY 1.99275 156 8PZ 1.99369 157 9PX 0.95305 158 9PY 0.90883 159 9PZ 0.99023 160 10PX 0.79763 161 10PY 0.73165 162 10PZ 0.91982 163 11XX 1.05627 164 11YY 1.05607 165 11ZZ 1.05653 166 11XY 1.99045 167 11XZ 1.99079 168 11YZ 1.99070 169 12XX 0.08045 170 12YY 0.09086 171 12ZZ 0.07019 172 12XY 0.01654 173 12XZ 0.01069 174 12YZ 0.01127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.256725 -0.401468 0.325462 0.325478 0.388504 -0.016228 2 Al -0.401468 12.256655 0.325488 0.325494 -0.016223 0.388518 3 Cl 0.325462 0.325488 15.871560 -0.197580 -0.026748 -0.026761 4 Cl 0.325478 0.325494 -0.197580 15.871547 -0.026777 -0.026747 5 Cl 0.388504 -0.016223 -0.026748 -0.026777 16.973598 -0.000133 6 Cl -0.016228 0.388518 -0.026761 -0.026747 -0.000133 16.973534 7 Br -0.019878 0.442520 -0.025598 -0.025605 -0.000052 -0.022665 8 Br 0.442550 -0.019887 -0.025592 -0.025585 -0.022678 -0.000052 7 8 1 Al -0.019878 0.442550 2 Al 0.442520 -0.019887 3 Cl -0.025598 -0.025592 4 Cl -0.025605 -0.025585 5 Cl -0.000052 -0.022678 6 Cl -0.022665 -0.000052 7 Br 34.860770 -0.000298 8 Br -0.000298 34.860695 Mulliken charges: 1 1 Al -0.301145 2 Al -0.301097 3 Cl 0.779769 4 Cl 0.779776 5 Cl -0.269490 6 Cl -0.269466 7 Br -0.209194 8 Br -0.209154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.301145 2 Al -0.301097 3 Cl 0.779769 4 Cl 0.779776 5 Cl -0.269490 6 Cl -0.269466 7 Br -0.209194 8 Br -0.209154 Electronic spatial extent (au): = 3971.2425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.5738 Z= 0.0004 Tot= 0.5738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.0234 YY= -121.8642 ZZ= -101.2234 XY= -0.0019 XZ= 0.0018 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3197 YY= -4.1605 ZZ= 16.4803 XY= -0.0019 XZ= 0.0018 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0171 YYY= -97.1887 ZZZ= 0.0001 XYY= 0.0026 XXY= -43.2630 XXZ= -0.0003 XZZ= 0.0024 YZZ= -20.5522 YYZ= -0.0009 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2666.7574 YYYY= -1535.0232 ZZZZ= -273.4494 XXXY= -0.0001 XXXZ= 0.0261 YYYX= 0.0030 YYYZ= 0.0008 ZZZX= 0.0220 ZZZY= 0.0014 XXYY= -716.4839 XXZZ= -473.9971 YYZZ= -299.0791 XXYZ= 0.0008 YYXZ= 0.0116 ZZXY= 0.0018 N-N= 1.899640088375D+03 E-N=-2.159685183639D+04 KE= 7.437878738443D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.913411 583.728279 2 O -482.913338 583.707852 3 O -101.638842 136.898385 4 O -101.638833 136.899001 5 O -101.538261 136.907007 6 O -101.538246 136.907008 7 O -61.875705 119.424131 8 O -61.875014 119.462001 9 O -56.392389 117.128039 10 O -56.392327 117.130599 11 O -56.390625 117.138140 12 O -56.390599 117.139039 13 O -56.390507 117.143639 14 O -56.390492 117.144226 15 O -56.147550 79.143007 16 O -56.147546 79.142958 17 O -9.611865 21.484450 18 O -9.611848 21.484266 19 O -9.455261 21.545684 20 O -9.455244 21.545774 21 O -8.584049 27.594463 22 O -8.583841 27.600244 23 O -7.366303 20.460160 24 O -7.366288 20.460839 25 O -7.365881 20.453242 26 O -7.365766 20.472069 27 O -7.359924 20.507753 28 O -7.359872 20.516223 29 O -7.215648 20.540899 30 O -7.215633 20.541113 31 O -7.211188 20.550526 32 O -7.211173 20.550563 33 O -7.211061 20.548151 34 O -7.211047 20.548169 35 O -6.532670 26.132277 36 O -6.532665 26.133094 37 O -6.526447 26.145823 38 O -6.526444 26.145908 39 O -6.526314 26.143519 40 O -6.526311 26.143791 41 O -4.298290 10.672619 42 O -4.297125 10.691293 43 O -2.859022 9.603055 44 O -2.855403 9.676989 45 O -2.854461 9.685880 46 O -2.851147 9.727870 47 O -2.834384 9.770832 48 O -2.833687 9.782367 49 O -2.649066 21.388420 50 O -2.649064 21.388419 51 O -2.647299 21.396352 52 O -2.647296 21.396370 53 O -2.647187 21.396121 54 O -2.647184 21.396258 55 O -2.642215 21.402996 56 O -2.642213 21.402995 57 O -2.642210 21.402825 58 O -2.642208 21.402986 59 O -1.184575 3.613737 60 O -1.028529 3.849501 61 O -0.813771 3.019563 62 O -0.810662 3.061883 63 O -0.763978 3.677057 64 O -0.762355 3.704914 65 O -0.675383 2.839054 66 O -0.666559 3.255493 67 O -0.641384 2.337550 68 O -0.613187 3.175526 69 O -0.524892 2.621745 70 O -0.467647 3.317746 71 O -0.414541 2.183851 72 O -0.390614 2.301069 73 O -0.370366 2.296326 74 O -0.351551 2.435478 75 O -0.337451 2.115989 76 O -0.334930 2.179935 77 O -0.331738 2.231688 78 O -0.328093 2.278101 79 O -0.307740 2.346125 80 O -0.306337 2.389981 81 O -0.303002 2.391887 82 O -0.299984 2.438212 83 V -0.057557 2.325313 84 V -0.003491 2.070180 85 V -0.000966 1.491431 86 V -0.000101 1.165084 87 V 0.020193 1.600615 88 V 0.030667 1.604825 89 V 0.043329 0.971143 90 V 0.048194 0.922767 91 V 0.066753 1.298252 92 V 0.070859 2.038819 93 V 0.104035 1.329451 94 V 0.137075 1.057459 95 V 0.147662 1.043067 96 V 0.156148 1.540182 97 V 0.164249 1.549414 98 V 0.199676 1.640674 99 V 0.226532 1.398605 100 V 0.238505 1.707235 101 V 0.239874 2.010493 102 V 0.259205 1.817799 103 V 0.269668 1.899818 104 V 0.270980 1.396957 105 V 0.330088 1.749205 106 V 0.342873 1.638248 107 V 0.345675 1.799782 108 V 0.368715 2.085267 109 V 0.384677 2.472445 110 V 0.396887 2.457165 111 V 0.406657 2.331297 112 V 0.445878 2.317422 113 V 0.452009 2.342707 114 V 0.458873 2.269934 115 V 0.463890 2.150735 116 V 0.474952 2.555745 117 V 0.480688 2.819015 118 V 0.483813 2.580293 119 V 0.492685 2.287848 120 V 0.493038 2.785114 121 V 0.500938 2.535351 122 V 0.533471 2.518217 123 V 0.543450 2.625418 124 V 0.556721 2.876191 125 V 0.557535 2.703620 126 V 0.568081 2.735997 127 V 0.574955 3.017971 128 V 0.595588 2.814909 129 V 0.603954 3.107740 130 V 0.640380 3.342081 131 V 0.643393 3.068848 132 V 0.661445 3.433727 133 V 0.674148 2.560113 134 V 0.682750 2.813378 135 V 0.703269 2.458333 136 V 0.715615 2.973097 137 V 0.748394 2.695058 138 V 0.786396 3.045803 139 V 0.828418 3.250758 140 V 0.862856 2.717937 141 V 0.863317 2.620637 142 V 0.867768 3.159516 143 V 0.877197 3.205098 144 V 0.879428 2.636511 145 V 0.880798 2.650224 146 V 0.901198 2.689378 147 V 0.932796 2.880265 148 V 0.941652 2.798341 149 V 0.977857 2.880260 150 V 0.978617 2.723612 151 V 0.984830 3.048062 152 V 1.045020 2.960329 153 V 1.087416 3.113134 154 V 1.130532 2.876236 155 V 1.134285 3.138459 156 V 1.180966 3.022373 157 V 1.244203 3.042309 158 V 1.316305 3.084171 159 V 1.463885 4.468196 160 V 1.573431 4.566662 161 V 1.650015 5.608756 162 V 1.668042 6.295865 163 V 1.755803 5.689650 164 V 1.793879 5.954334 165 V 1.943254 6.539028 166 V 1.984448 6.173915 167 V 4.143080 14.880312 168 V 4.262554 14.866054 169 V 4.293583 14.817332 170 V 4.312010 14.859998 171 V 8.755863 33.745164 172 V 8.794860 33.868334 173 V 75.776019 347.581145 174 V 76.586279 350.740488 Total kinetic energy from orbitals= 7.437878738443D+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 -55.47643 2 Al 1 S Cor( 2S) 1.99495 -4.82720 3 Al 1 S Val( 3S) 0.55675 -0.14907 4 Al 1 S Ryd( 4S) 0.00171 0.69932 5 Al 1 S Ryd( 5S) 0.00020 1.88467 6 Al 1 px Cor( 2p) 1.99794 -2.82893 7 Al 1 px Val( 3p) 0.40517 -0.04680 8 Al 1 px Ryd( 4p) 0.00433 0.25655 9 Al 1 py Cor( 2p) 1.99958 -2.82601 10 Al 1 py Val( 3p) 0.49078 -0.05686 11 Al 1 py Ryd( 4p) 0.00506 0.14796 12 Al 1 pz Cor( 2p) 1.99914 -2.82689 13 Al 1 pz Val( 3p) 0.37193 -0.05025 14 Al 1 pz Ryd( 4p) 0.00511 0.22992 15 Al 1 dxy Ryd( 3d) 0.03172 0.52425 16 Al 1 dxz Ryd( 3d) 0.00630 1.02609 17 Al 1 dyz Ryd( 3d) 0.01669 0.46072 18 Al 1 dx2y2 Ryd( 3d) 0.02679 0.79673 19 Al 1 dz2 Ryd( 3d) 0.01427 0.59238 20 Al 2 S Cor( 1S) 2.00000 -55.47643 21 Al 2 S Cor( 2S) 1.99495 -4.82720 22 Al 2 S Val( 3S) 0.55675 -0.14907 23 Al 2 S Ryd( 4S) 0.00171 0.69968 24 Al 2 S Ryd( 5S) 0.00020 1.88468 25 Al 2 px Cor( 2p) 1.99794 -2.82893 26 Al 2 px Val( 3p) 0.40516 -0.04681 27 Al 2 px Ryd( 4p) 0.00433 0.25655 28 Al 2 py Cor( 2p) 1.99958 -2.82601 29 Al 2 py Val( 3p) 0.49079 -0.05686 30 Al 2 py Ryd( 4p) 0.00506 0.14796 31 Al 2 pz Cor( 2p) 1.99914 -2.82689 32 Al 2 pz Val( 3p) 0.37193 -0.05025 33 Al 2 pz Ryd( 4p) 0.00511 0.22992 34 Al 2 dxy Ryd( 3d) 0.03172 0.52424 35 Al 2 dxz Ryd( 3d) 0.00630 1.02609 36 Al 2 dyz Ryd( 3d) 0.01669 0.46072 37 Al 2 dx2y2 Ryd( 3d) 0.02679 0.79673 38 Al 2 dz2 Ryd( 3d) 0.01427 0.59238 39 Cl 3 S Cor( 1S) 2.00000 -100.15354 40 Cl 3 S Cor( 2S) 1.99914 -10.35402 41 Cl 3 S Val( 3S) 1.64150 -1.43339 42 Cl 3 S Ryd( 4S) 0.00091 1.08215 43 Cl 3 S Ryd( 5S) 0.00006 4.08959 44 Cl 3 px Cor( 2p) 1.99967 -7.34206 45 Cl 3 px Val( 3p) 1.72709 -0.58297 46 Cl 3 px Ryd( 4p) 0.00072 0.66094 47 Cl 3 py Cor( 2p) 1.99975 -7.33884 48 Cl 3 py Val( 3p) 1.79578 -0.52041 49 Cl 3 py Ryd( 4p) 0.00154 0.49949 50 Cl 3 pz Cor( 2p) 1.99947 -7.34263 51 Cl 3 pz Val( 3p) 1.88547 -0.61347 52 Cl 3 pz Ryd( 4p) 0.00324 0.54673 53 Cl 3 dxy Ryd( 3d) 0.00307 0.81517 54 Cl 3 dxz Ryd( 3d) 0.02100 0.83851 55 Cl 3 dyz Ryd( 3d) 0.01694 0.77437 56 Cl 3 dx2y2 Ryd( 3d) 0.00561 0.72361 57 Cl 3 dz2 Ryd( 3d) 0.02400 0.79601 58 Cl 4 S Cor( 1S) 2.00000 -100.15354 59 Cl 4 S Cor( 2S) 1.99914 -10.35401 60 Cl 4 S Val( 3S) 1.64150 -1.43338 61 Cl 4 S Ryd( 4S) 0.00091 1.08213 62 Cl 4 S Ryd( 5S) 0.00006 4.08960 63 Cl 4 px Cor( 2p) 1.99967 -7.34205 64 Cl 4 px Val( 3p) 1.72709 -0.58296 65 Cl 4 px Ryd( 4p) 0.00072 0.66094 66 Cl 4 py Cor( 2p) 1.99975 -7.33884 67 Cl 4 py Val( 3p) 1.79578 -0.52040 68 Cl 4 py Ryd( 4p) 0.00155 0.49949 69 Cl 4 pz Cor( 2p) 1.99947 -7.34262 70 Cl 4 pz Val( 3p) 1.88547 -0.61346 71 Cl 4 pz Ryd( 4p) 0.00324 0.54673 72 Cl 4 dxy Ryd( 3d) 0.00307 0.81517 73 Cl 4 dxz Ryd( 3d) 0.02100 0.83853 74 Cl 4 dyz Ryd( 3d) 0.01694 0.77438 75 Cl 4 dx2y2 Ryd( 3d) 0.00561 0.72362 76 Cl 4 dz2 Ryd( 3d) 0.02400 0.79602 77 Cl 5 S Cor( 1S) 2.00000 -100.58624 78 Cl 5 S Cor( 2S) 1.99987 -10.15737 79 Cl 5 S Val( 3S) 1.91810 -0.99550 80 Cl 5 S Ryd( 4S) 0.00038 0.71576 81 Cl 5 S Ryd( 5S) 0.00001 4.25057 82 Cl 5 px Cor( 2p) 1.99998 -7.20867 83 Cl 5 px Val( 3p) 1.86252 -0.32678 84 Cl 5 px Ryd( 4p) 0.00064 0.58712 85 Cl 5 py Cor( 2p) 1.99997 -7.20988 86 Cl 5 py Val( 3p) 1.76639 -0.32732 87 Cl 5 py Ryd( 4p) 0.00074 0.53167 88 Cl 5 pz Cor( 2p) 1.99999 -7.20738 89 Cl 5 pz Val( 3p) 1.94836 -0.32612 90 Cl 5 pz Ryd( 4p) 0.00033 0.51798 91 Cl 5 dxy Ryd( 3d) 0.00191 0.99350 92 Cl 5 dxz Ryd( 3d) 0.00038 0.87969 93 Cl 5 dyz Ryd( 3d) 0.00056 0.88733 94 Cl 5 dx2y2 Ryd( 3d) 0.00113 0.91217 95 Cl 5 dz2 Ryd( 3d) 0.00066 0.91758 96 Cl 6 S Cor( 1S) 2.00000 -100.58624 97 Cl 6 S Cor( 2S) 1.99987 -10.15740 98 Cl 6 S Val( 3S) 1.91810 -0.99551 99 Cl 6 S Ryd( 4S) 0.00038 0.71578 100 Cl 6 S Ryd( 5S) 0.00001 4.25056 101 Cl 6 px Cor( 2p) 1.99998 -7.20868 102 Cl 6 px Val( 3p) 1.86246 -0.32679 103 Cl 6 px Ryd( 4p) 0.00064 0.58708 104 Cl 6 py Cor( 2p) 1.99997 -7.20989 105 Cl 6 py Val( 3p) 1.76642 -0.32733 106 Cl 6 py Ryd( 4p) 0.00074 0.53168 107 Cl 6 pz Cor( 2p) 1.99999 -7.20740 108 Cl 6 pz Val( 3p) 1.94836 -0.32613 109 Cl 6 pz Ryd( 4p) 0.00033 0.51797 110 Cl 6 dxy Ryd( 3d) 0.00191 0.99351 111 Cl 6 dxz Ryd( 3d) 0.00038 0.87968 112 Cl 6 dyz Ryd( 3d) 0.00056 0.88732 113 Cl 6 dx2y2 Ryd( 3d) 0.00113 0.91213 114 Cl 6 dz2 Ryd( 3d) 0.00066 0.91757 115 Br 7 S Cor( 1S) 2.00000 -476.55955 116 Br 7 S Cor( 2S) 1.99995 -58.13158 117 Br 7 S Cor( 3S) 1.99980 -18.38230 118 Br 7 S Val( 4S) 1.92471 -0.99937 119 Br 7 S Ryd( 5S) 0.00043 5.92988 120 Br 7 S Ryd( 6S) 0.00014 15.08858 121 Br 7 S Ryd( 8S) 0.00000 40.53522 122 Br 7 S Ryd( 7S) 0.00000 24.92241 123 Br 7 px Cor( 2p) 1.99999 -54.69505 124 Br 7 px Cor( 3p) 1.99997 -8.21911 125 Br 7 px Val( 4p) 1.84244 -0.30314 126 Br 7 px Ryd( 5p) 0.00040 0.70766 127 Br 7 py Cor( 2p) 1.99999 -54.69569 128 Br 7 py Cor( 3p) 1.99995 -8.22062 129 Br 7 py Val( 4p) 1.72664 -0.30173 130 Br 7 py Ryd( 5p) 0.00049 0.75867 131 Br 7 pz Cor( 2p) 2.00000 -54.69436 132 Br 7 pz Cor( 3p) 1.99999 -8.21747 133 Br 7 pz Val( 4p) 1.94279 -0.30337 134 Br 7 pz Ryd( 5p) 0.00018 0.56263 135 Br 7 dxy Cor( 3d) 1.99994 -2.64717 136 Br 7 dxy Ryd( 4d) 0.00215 0.67390 137 Br 7 dxz Cor( 3d) 1.99999 -2.64398 138 Br 7 dxz Ryd( 4d) 0.00088 0.49393 139 Br 7 dyz Cor( 3d) 1.99999 -2.64551 140 Br 7 dyz Ryd( 4d) 0.00121 0.51358 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.64716 142 Br 7 dx2y2 Ryd( 4d) 0.00209 0.56355 143 Br 7 dz2 Cor( 3d) 1.99998 -2.64393 144 Br 7 dz2 Ryd( 4d) 0.00067 0.54770 145 Br 8 S Cor( 1S) 2.00000 -476.55955 146 Br 8 S Cor( 2S) 1.99995 -58.13279 147 Br 8 S Cor( 3S) 1.99980 -18.38110 148 Br 8 S Val( 4S) 1.92471 -0.99937 149 Br 8 S Ryd( 5S) 0.00043 5.92955 150 Br 8 S Ryd( 6S) 0.00014 15.09267 151 Br 8 S Ryd( 8S) 0.00000 40.52971 152 Br 8 S Ryd( 7S) 0.00000 24.92443 153 Br 8 px Cor( 2p) 1.99999 -54.69493 154 Br 8 px Cor( 3p) 1.99997 -8.21924 155 Br 8 px Val( 4p) 1.84230 -0.30314 156 Br 8 px Ryd( 5p) 0.00040 0.70773 157 Br 8 py Cor( 2p) 1.99999 -54.69557 158 Br 8 py Cor( 3p) 1.99995 -8.22075 159 Br 8 py Val( 4p) 1.72676 -0.30173 160 Br 8 py Ryd( 5p) 0.00049 0.75859 161 Br 8 pz Cor( 2p) 2.00000 -54.69423 162 Br 8 pz Cor( 3p) 1.99999 -8.21760 163 Br 8 pz Val( 4p) 1.94279 -0.30337 164 Br 8 pz Ryd( 5p) 0.00018 0.56263 165 Br 8 dxy Cor( 3d) 1.99994 -2.64717 166 Br 8 dxy Ryd( 4d) 0.00215 0.67397 167 Br 8 dxz Cor( 3d) 1.99999 -2.64398 168 Br 8 dxz Ryd( 4d) 0.00088 0.49394 169 Br 8 dyz Cor( 3d) 1.99999 -2.64551 170 Br 8 dyz Ryd( 4d) 0.00121 0.51356 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.64716 172 Br 8 dx2y2 Ryd( 4d) 0.00209 0.56346 173 Br 8 dz2 Cor( 3d) 1.99998 -2.64393 174 Br 8 dz2 Ryd( 4d) 0.00067 0.54770 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 1.07158 9.99160 1.82464 0.11218 11.92842 Al 2 1.07159 9.99160 1.82463 0.11218 11.92841 Cl 3 -0.12495 9.99803 7.04984 0.07708 17.12495 Cl 4 -0.12495 9.99803 7.04984 0.07708 17.12495 Cl 5 -0.50194 9.99982 7.49537 0.00675 17.50194 Cl 6 -0.50191 9.99982 7.49534 0.00675 17.50191 Br 7 -0.44473 27.99951 7.43659 0.00863 35.44473 Br 8 -0.44469 27.99951 7.43655 0.00863 35.44469 ======================================================================= * Total * 0.00000 115.97792 47.61279 0.40929 164.00000 Natural Population -------------------------------------------------------- Core 115.97792 ( 99.9810% of 116) Valence 47.61279 ( 99.1933% of 48) Natural Minimal Basis 163.59071 ( 99.7504% of 164) Natural Rydberg Basis 0.40929 ( 0.2496% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.56)3p( 1.27)3d( 0.10)4p( 0.01) Al 2 [core]3S( 0.56)3p( 1.27)3d( 0.10)4p( 0.01) 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) 1.90 162.71485 1.28515 58 10 0 14 2 2 0.11 2(2) 1.90 162.71485 1.28515 58 10 0 14 2 2 0.11 3(1) 1.80 162.80403 1.19597 58 8 0 16 0 4 0.11 4(2) 1.80 162.80403 1.19597 58 8 0 16 0 4 0.11 5(1) 1.70 162.08843 1.91157 58 6 0 18 0 8 0.68 6(2) 1.70 162.08844 1.91156 58 6 0 18 0 8 0.68 7(1) 1.60 160.93245 3.06755 58 2 0 22 0 8 0.73 8(2) 1.60 160.93245 3.06755 58 2 0 22 0 8 0.73 9(1) 1.50 160.07476 3.92524 58 0 0 24 0 8 0.79 10(2) 1.50 160.07476 3.92524 58 0 0 24 0 8 0.79 11(1) 1.80 162.80403 1.19597 58 8 0 16 0 4 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 115.97824 ( 99.981% of 116) Valence Lewis 46.82579 ( 97.554% of 48) ================== ============================ Total Lewis 162.80403 ( 99.271% of 164) ----------------------------------------------------- Valence non-Lewis 0.89174 ( 0.544% of 164) Rydberg non-Lewis 0.30423 ( 0.186% of 164) ================== ============================ Total non-Lewis 1.19597 ( 0.729% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96949) BD ( 1)Al 1 -Cl 3 ( 15.54%) 0.3942*Al 1 s( 28.55%)p 2.45( 69.81%)d 0.06( 1.65%) -0.0001 -0.0005 0.5342 -0.0015 0.0092 -0.0006 -0.4509 -0.0276 0.0000 -0.0011 0.0006 0.0006 0.7024 -0.0240 -0.0017 -0.0775 0.0000 0.0898 0.0489 ( 84.46%) 0.9190*Cl 3 s( 44.62%)p 1.22( 54.60%)d 0.02( 0.78%) 0.0000 -0.0006 0.6680 -0.0047 0.0005 0.0001 0.7029 -0.0135 0.0000 -0.0001 0.0001 0.0000 -0.2274 0.0084 0.0000 -0.0760 0.0000 0.0350 0.0276 2. (1.96948) BD ( 1)Al 1 -Cl 4 ( 15.54%) 0.3942*Al 1 s( 28.54%)p 2.45( 69.81%)d 0.06( 1.65%) -0.0001 -0.0005 0.5342 -0.0015 0.0092 -0.0006 -0.4509 -0.0276 0.0000 -0.0012 0.0006 -0.0006 -0.7024 0.0240 -0.0017 0.0776 0.0001 0.0899 0.0489 ( 84.46%) 0.9190*Cl 4 s( 44.62%)p 1.22( 54.61%)d 0.02( 0.78%) 0.0000 -0.0006 0.6679 -0.0047 0.0005 0.0001 0.7029 -0.0135 0.0000 -0.0003 0.0001 0.0000 0.2276 -0.0084 0.0000 0.0760 -0.0001 0.0350 0.0276 3. (1.97873) BD ( 1)Al 1 -Cl 5 ( 19.95%) 0.4466*Al 1 s( 21.32%)p 3.60( 76.81%)d 0.09( 1.87%) 0.0000 -0.0012 0.4617 -0.0052 -0.0078 0.0006 0.5247 -0.0224 -0.0001 0.7013 -0.0222 0.0000 -0.0001 0.0000 0.0994 0.0000 0.0000 -0.0787 -0.0511 ( 80.05%) 0.8947*Cl 5 s( 19.86%)p 4.03( 79.98%)d 0.01( 0.16%) 0.0000 0.0000 0.4457 0.0002 -0.0018 0.0000 -0.5040 0.0137 0.0000 -0.7384 0.0190 0.0000 0.0003 0.0000 0.0332 0.0000 0.0000 -0.0099 -0.0196 4. (1.97462) BD ( 1)Al 1 -Br 8 ( 22.32%) 0.4724*Al 1 s( 21.33%)p 3.61( 77.00%)d 0.08( 1.67%) 0.0000 -0.0014 0.4617 0.0066 -0.0038 0.0007 0.5298 -0.0169 0.0001 -0.6990 0.0216 0.0000 0.0000 0.0000 -0.0932 0.0000 0.0000 -0.0796 -0.0414 ( 77.68%) 0.8814*Br 8 s( 16.13%)p 5.19( 83.69%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4016 0.0052 -0.0054 -0.0006 -0.0002 0.0000 0.0001 -0.5134 -0.0110 0.0000 0.0000 0.7569 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0000 -0.0199 5. (1.96948) BD ( 1)Al 2 -Cl 3 ( 15.54%) 0.3942*Al 2 s( 28.54%)p 2.45( 69.81%)d 0.06( 1.65%) 0.0001 0.0005 -0.5342 0.0015 -0.0092 -0.0006 -0.4509 -0.0276 0.0000 0.0012 -0.0005 -0.0006 -0.7024 0.0240 -0.0017 -0.0776 0.0000 -0.0899 -0.0489 ( 84.46%) 0.9190*Cl 3 s( 44.62%)p 1.22( 54.61%)d 0.02( 0.78%) 0.0000 0.0006 -0.6679 0.0047 -0.0005 0.0001 0.7029 -0.0135 0.0000 0.0001 -0.0001 0.0000 0.2276 -0.0084 0.0000 -0.0760 0.0000 -0.0350 -0.0276 6. (1.96949) BD ( 1)Al 2 -Cl 4 ( 15.54%) 0.3942*Al 2 s( 28.55%)p 2.45( 69.81%)d 0.06( 1.65%) 0.0001 0.0005 -0.5342 0.0015 -0.0092 -0.0006 -0.4509 -0.0276 0.0000 0.0010 -0.0005 0.0006 0.7024 -0.0240 -0.0018 0.0775 0.0000 -0.0898 -0.0489 ( 84.46%) 0.9190*Cl 4 s( 44.62%)p 1.22( 54.60%)d 0.02( 0.78%) 0.0000 0.0006 -0.6680 0.0047 -0.0005 0.0001 0.7029 -0.0135 0.0000 0.0000 -0.0001 0.0000 -0.2275 0.0084 0.0000 0.0760 0.0000 -0.0350 -0.0276 7. (1.97872) BD ( 1)Al 2 -Cl 6 ( 19.95%) 0.4467*Al 2 s( 21.32%)p 3.60( 76.81%)d 0.09( 1.87%) 0.0000 -0.0012 0.4617 -0.0052 -0.0078 -0.0006 -0.5248 0.0224 -0.0001 0.7012 -0.0222 0.0000 0.0001 0.0000 -0.0995 0.0000 0.0000 -0.0787 -0.0511 ( 80.05%) 0.8947*Cl 6 s( 19.86%)p 4.03( 79.98%)d 0.01( 0.16%) 0.0000 0.0000 0.4457 0.0002 -0.0018 0.0000 0.5041 -0.0137 0.0000 -0.7383 0.0190 0.0000 -0.0002 0.0000 -0.0332 0.0000 0.0000 -0.0099 -0.0196 8. (1.97462) BD ( 1)Al 2 -Br 7 ( 22.32%) 0.4724*Al 2 s( 21.33%)p 3.61( 77.00%)d 0.08( 1.67%) 0.0000 -0.0014 0.4617 0.0066 -0.0038 -0.0007 -0.5297 0.0169 0.0001 -0.6991 0.0217 0.0000 -0.0001 0.0000 0.0931 0.0000 0.0000 -0.0797 -0.0414 ( 77.68%) 0.8814*Br 7 s( 16.13%)p 5.19( 83.69%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4016 0.0052 -0.0054 -0.0006 -0.0002 0.0000 -0.0001 0.5131 0.0110 0.0000 0.0000 0.7572 0.0156 0.0000 0.0000 0.0001 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0000 -0.0199 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. (1.99507) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0017 0.0000 0.0000 0.0000 0.0009 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 11. (1.99797) CR ( 3)Al 1 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 -0.0012 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 12. (1.99959) 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. (1.99916) 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 -0.0008 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. (1.99507) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0017 0.0000 0.0000 0.0000 -0.0009 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 16. (1.99797) 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 0.0012 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 17. (1.99959) 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. (1.99916) 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. (1.99995) 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. (1.99980) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99995) 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. (1.99980) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.93483) LP ( 1)Cl 3 s( 10.54%)p 8.43( 88.93%)d 0.05( 0.53%) 0.0000 0.0005 0.3244 0.0142 -0.0015 0.0000 -0.0001 0.0000 0.0000 -0.0022 0.0001 0.0006 0.9430 0.0107 0.0000 0.0000 0.0003 -0.0051 -0.0723 68. (1.81035) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0010 0.9960 0.0107 0.0000 0.0020 -0.0002 0.0000 0.0000 -0.0891 -0.0002 -0.0006 69. (1.93483) LP ( 1)Cl 4 s( 10.55%)p 8.43( 88.93%)d 0.05( 0.53%) 0.0000 0.0005 0.3244 0.0142 -0.0015 0.0000 0.0001 0.0000 0.0000 -0.0021 0.0001 -0.0006 -0.9430 -0.0107 0.0000 0.0000 -0.0003 -0.0051 -0.0723 70. (1.81036) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0009 0.0002 0.0000 0.0000 0.0002 0.0000 0.0010 0.9960 0.0107 0.0000 -0.0019 0.0002 0.0000 0.0000 0.0891 -0.0002 -0.0006 71. (1.99470) LP ( 1)Cl 5 s( 80.12%)p 0.25( 19.87%)d 0.00( 0.01%) 0.0000 -0.0001 0.8951 -0.0003 0.0007 0.0001 0.2481 -0.0047 0.0001 0.3703 -0.0059 0.0000 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0022 0.0044 72. (1.94948) 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 0.0039 0.0000 0.0000 -0.0023 0.0000 0.0000 0.9997 0.0112 0.0000 -0.0135 -0.0163 -0.0001 0.0000 73. (1.94799) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0034 0.0048 -0.0005 0.0000 -0.8267 -0.0076 0.0000 0.5621 0.0040 0.0000 0.0045 0.0001 0.0052 -0.0001 -0.0001 0.0209 -0.0012 74. (1.99470) LP ( 1)Cl 6 s( 80.12%)p 0.25( 19.87%)d 0.00( 0.01%) 0.0000 -0.0001 0.8951 -0.0003 0.0007 -0.0001 -0.2481 0.0047 0.0001 0.3702 -0.0059 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0022 0.0044 75. (1.94947) 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 0.0019 0.0000 0.0000 0.0010 0.0000 0.0000 0.9997 0.0112 0.0000 0.0135 -0.0163 0.0000 0.0000 76. (1.94799) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0034 0.0048 -0.0005 0.0000 0.8266 0.0076 0.0000 0.5623 0.0040 0.0000 -0.0021 0.0000 -0.0052 0.0000 0.0000 0.0209 -0.0012 77. (1.99469) LP ( 1)Br 7 s( 83.86%)p 0.19( 16.14%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.9157 -0.0019 0.0018 0.0002 0.0001 0.0000 0.0001 -0.2263 -0.0030 0.0000 0.0001 -0.3319 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0028 78. (1.94497) LP ( 2)Br 7 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 -0.0027 0.0000 0.0000 0.0000 0.0017 0.0000 0.0001 0.0000 0.9994 -0.0087 0.0000 0.0000 -0.0001 0.0210 -0.0002 0.0246 0.0000 -0.0001 0.0000 0.0000 79. (1.94357) LP ( 3)Br 7 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0001 0.0011 0.0070 0.0008 0.0002 0.0000 0.0001 0.0000 0.8271 -0.0060 0.0000 0.0000 -0.5610 0.0024 0.0000 0.0000 0.0032 0.0000 -0.0001 0.0067 0.0000 0.0001 0.0000 0.0001 -0.0002 0.0306 0.0000 -0.0023 80. (1.99469) LP ( 1)Br 8 s( 83.86%)p 0.19( 16.14%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.9157 -0.0019 0.0018 0.0002 0.0001 0.0000 -0.0001 0.2264 0.0030 0.0000 0.0001 -0.3319 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0028 81. (1.94496) 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 -0.0041 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0001 0.0000 0.9994 -0.0087 0.0000 0.0000 0.0001 -0.0210 -0.0002 0.0246 0.0000 0.0001 0.0000 0.0000 82. (1.94357) LP ( 3)Br 8 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0001 0.0009 0.0070 0.0008 0.0002 0.0000 -0.0001 0.0000 -0.8269 0.0060 0.0000 0.0000 -0.5614 0.0024 0.0000 0.0000 -0.0049 0.0000 0.0001 -0.0067 0.0000 0.0001 0.0000 -0.0001 -0.0002 0.0306 0.0000 -0.0023 83. (0.04496) RY*( 1)Al 1 s( 0.04%)p60.44( 2.66%)d99.99( 97.30%) 0.0000 0.0000 0.0018 0.0202 0.0052 0.0000 0.0053 0.0150 0.0000 0.1332 -0.0925 0.0000 0.0000 0.0000 -0.9856 0.0001 0.0001 -0.0167 0.0373 84. (0.02887) RY*( 2)Al 1 s( 2.08%)p 2.95( 6.14%)d44.05( 91.78%) 0.0000 0.0000 0.0077 0.1411 -0.0296 0.0000 -0.1191 -0.2161 0.0000 -0.0019 -0.0221 0.0000 0.0000 -0.0001 0.0289 -0.0001 -0.0001 -0.8926 0.3466 85. (0.01681) RY*( 3)Al 1 s( 0.00%)p 1.00( 1.99%)d49.20( 98.01%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0002 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0147 0.1404 -0.0001 0.0899 -0.9859 -0.0003 -0.0012 86. (0.01606) RY*( 4)Al 1 s( 2.82%)p 2.21( 6.24%)d32.20( 90.93%) 0.0000 0.0000 0.0061 0.1600 -0.0510 0.0000 -0.1332 -0.2041 0.0000 -0.0043 -0.0548 0.0000 0.0000 -0.0002 -0.0265 -0.0002 0.0013 -0.2612 -0.9167 87. (0.01337) RY*( 5)Al 1 s( 0.00%)p 1.00( 43.06%)d 1.32( 56.94%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.1035 0.6480 0.0000 0.7372 0.1610 -0.0002 0.0000 88. (0.00399) RY*( 6)Al 1 s( 0.20%)p99.99( 98.20%)d 8.14( 1.61%) 0.0000 0.0000 -0.0055 0.0436 0.0063 0.0000 0.0169 -0.0721 0.0000 -0.0425 -0.9873 0.0000 0.0000 0.0001 0.0878 0.0000 0.0001 0.0713 0.0571 89. (0.00128) RY*( 7)Al 1 s( 42.88%)p 1.07( 45.98%)d 0.26( 11.14%) 0.0000 0.0000 -0.0407 0.6314 0.1690 0.0000 0.0698 -0.6656 0.0000 0.0083 0.1084 0.0000 0.0000 0.0001 -0.0045 0.0000 0.0000 0.2998 0.1468 90. (0.00045) RY*( 8)Al 1 s( 0.00%)p 1.00( 56.15%)d 0.78( 43.85%) 0.0000 0.0000 0.0001 0.0020 0.0005 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0002 0.0000 0.0474 -0.7478 0.0001 0.6606 -0.0455 -0.0002 0.0000 91. (0.00038) RY*( 9)Al 1 s( 53.41%)p 0.86( 46.15%)d 0.01( 0.44%) 0.0000 0.0000 0.0340 0.7162 0.1415 0.0000 -0.0140 0.6789 0.0000 0.0044 -0.0202 0.0000 -0.0001 0.0020 0.0286 -0.0018 0.0001 -0.0580 -0.0148 92. (0.00012) RY*(10)Al 1 s( 98.82%)p 0.00( 0.02%)d 0.01( 1.16%) 0.0000 0.0000 -0.0020 -0.2014 0.9735 0.0000 -0.0060 0.0003 0.0000 0.0001 -0.0126 0.0000 0.0000 0.0001 0.0012 -0.0001 0.0000 -0.0875 -0.0629 93. (0.04496) RY*( 1)Al 2 s( 0.04%)p60.70( 2.66%)d99.99( 97.30%) 0.0000 0.0000 0.0018 0.0202 0.0052 0.0000 -0.0053 -0.0150 0.0000 0.1332 -0.0925 0.0000 0.0000 0.0000 0.9856 0.0001 -0.0001 -0.0169 0.0374 94. (0.02887) RY*( 2)Al 2 s( 2.08%)p 2.95( 6.14%)d44.06( 91.78%) 0.0000 0.0000 0.0077 0.1410 -0.0296 0.0000 0.1191 0.2161 0.0000 -0.0018 -0.0219 0.0000 0.0000 0.0000 -0.0291 -0.0001 0.0001 -0.8926 0.3466 95. (0.01681) RY*( 3)Al 2 s( 0.00%)p 1.00( 1.99%)d49.14( 98.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.1405 0.0001 0.0900 0.9859 0.0000 -0.0003 96. (0.01606) RY*( 4)Al 2 s( 2.82%)p 2.21( 6.24%)d32.22( 90.94%) 0.0000 0.0000 0.0061 0.1600 -0.0510 0.0000 0.1332 0.2041 0.0000 -0.0042 -0.0546 0.0000 0.0000 0.0001 0.0266 -0.0001 -0.0003 -0.2613 -0.9167 97. (0.01336) RY*( 5)Al 2 s( 0.00%)p 1.00( 43.06%)d 1.32( 56.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.1035 -0.6480 -0.0001 0.7372 -0.1611 -0.0001 0.0000 98. (0.00399) RY*( 6)Al 2 s( 0.20%)p99.99( 98.20%)d 8.11( 1.60%) 0.0000 0.0000 -0.0055 0.0437 0.0063 0.0000 -0.0169 0.0724 0.0000 -0.0425 -0.9873 0.0000 0.0000 -0.0001 -0.0878 0.0000 0.0000 0.0712 0.0570 99. (0.00128) RY*( 7)Al 2 s( 42.89%)p 1.07( 45.97%)d 0.26( 11.14%) 0.0000 0.0000 -0.0407 0.6314 0.1690 0.0000 -0.0698 0.6656 0.0000 0.0083 0.1086 0.0000 0.0000 -0.0001 0.0046 -0.0001 0.0000 0.2998 0.1467 100. (0.00045) RY*( 8)Al 2 s( 0.00%)p 1.00( 56.15%)d 0.78( 43.85%) 0.0000 0.0000 0.0000 0.0011 0.0003 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0001 0.0000 -0.0474 0.7478 -0.0001 0.6606 0.0455 -0.0001 0.0000 101. (0.00038) RY*( 9)Al 2 s( 53.41%)p 0.86( 46.15%)d 0.01( 0.44%) 0.0000 0.0000 0.0340 0.7162 0.1415 0.0000 0.0141 -0.6789 0.0000 0.0044 -0.0203 0.0000 0.0001 -0.0010 -0.0287 -0.0009 0.0000 -0.0581 -0.0148 102. (0.00012) RY*(10)Al 2 s( 98.82%)p 0.00( 0.02%)d 0.01( 1.16%) 0.0000 0.0000 -0.0020 -0.2014 0.9735 0.0000 0.0060 -0.0003 0.0000 0.0001 -0.0127 0.0000 0.0000 -0.0001 -0.0013 -0.0001 0.0000 -0.0875 -0.0629 103. (0.01446) RY*( 1)Cl 3 s( 1.95%)p 9.74( 18.97%)d40.58( 79.08%) 0.0000 0.0000 -0.0114 0.1390 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0011 0.0085 0.0000 0.0634 0.4308 0.0000 0.0000 0.0087 -0.1466 0.8771 104. (0.00373) RY*( 2)Cl 3 s( 0.01%)p 1.00( 32.86%)d 2.04( 67.13%) 0.0000 0.0000 -0.0004 0.0082 0.0041 0.0000 0.0000 0.0000 0.0000 0.0672 0.5693 0.0000 -0.0010 0.0001 -0.0002 0.0000 0.8191 0.0108 -0.0131 105. (0.00307) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0171 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9996 -0.0243 0.0002 -0.0003 0.0000 106. (0.00134) RY*( 4)Cl 3 s( 1.13%)p 0.15( 0.17%)d87.33( 98.70%) 0.0000 0.0000 -0.0468 -0.0135 0.0945 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0220 0.0000 0.0340 0.0066 0.0003 -0.0001 0.0046 0.9804 0.1606 107. (0.00059) RY*( 5)Cl 3 s( 0.00%)p 1.00( 1.96%)d50.11( 98.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1087 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0259 0.9898 0.0000 0.0000 0.0001 108. (0.00023) RY*( 6)Cl 3 s( 60.03%)p 0.42( 25.17%)d 0.25( 14.80%) 0.0000 0.0000 0.0007 0.7340 0.2480 0.0000 0.0000 0.0001 0.0000 -0.0365 0.4881 0.0000 -0.0245 0.1077 0.0000 0.0000 -0.3478 0.0256 -0.1625 109. (0.00017) RY*( 7)Cl 3 s( 38.08%)p 1.13( 43.00%)d 0.50( 18.93%) 0.0000 0.0000 0.0046 0.5655 0.2470 0.0000 0.0000 0.0005 0.0000 0.0456 -0.6391 0.0000 -0.0099 -0.1389 0.0000 -0.0001 0.4336 -0.0274 -0.0215 110. (0.00010) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%) 111. (0.00007) RY*( 9)Cl 3 s( 0.45%)p99.99( 80.93%)d41.82( 18.62%) 112. (0.00002) RY*(10)Cl 3 s( 98.58%)p 0.00( 0.40%)d 0.01( 1.02%) 113. (0.01446) RY*( 1)Cl 4 s( 1.95%)p 9.74( 18.97%)d40.59( 79.08%) 0.0000 0.0000 -0.0114 0.1390 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0011 0.0085 0.0000 -0.0634 -0.4308 -0.0001 0.0000 -0.0088 -0.1466 0.8771 114. (0.00373) RY*( 2)Cl 4 s( 0.01%)p 1.00( 32.87%)d 2.04( 67.13%) 0.0000 0.0000 -0.0004 0.0082 0.0041 0.0000 0.0000 0.0000 0.0000 0.0671 0.5693 0.0000 0.0010 -0.0001 0.0001 -0.0001 -0.8191 0.0107 -0.0133 115. (0.00307) RY*( 3)Cl 4 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0030 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0243 0.0001 -0.0002 0.0000 116. (0.00134) RY*( 4)Cl 4 s( 1.13%)p 0.15( 0.17%)d87.33( 98.70%) 0.0000 0.0000 -0.0468 -0.0135 0.0945 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0220 0.0000 -0.0340 -0.0066 0.0002 -0.0001 -0.0047 0.9804 0.1606 117. (0.00059) RY*( 5)Cl 4 s( 0.00%)p 1.00( 1.96%)d50.09( 98.04%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 -0.1087 -0.0881 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.0259 0.9898 -0.0002 0.0001 0.0001 118. (0.00023) RY*( 6)Cl 4 s( 60.00%)p 0.42( 25.19%)d 0.25( 14.81%) 0.0000 0.0000 0.0007 0.7338 0.2479 0.0000 0.0000 0.0005 0.0000 -0.0365 0.4883 0.0000 0.0245 -0.1077 0.0000 0.0002 0.3479 0.0257 -0.1624 119. (0.00017) RY*( 7)Cl 4 s( 38.11%)p 1.13( 42.97%)d 0.50( 18.92%) 0.0000 0.0000 0.0046 0.5657 0.2471 0.0000 0.0000 -0.0013 0.0000 0.0455 -0.6390 0.0000 0.0099 0.1387 0.0000 -0.0004 -0.4335 -0.0274 -0.0216 120. (0.00010) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%) 121. (0.00007) RY*( 9)Cl 4 s( 0.44%)p99.99( 80.93%)d41.87( 18.62%) 122. (0.00002) RY*(10)Cl 4 s( 98.58%)p 0.00( 0.40%)d 0.01( 1.02%) 123. (0.00047) RY*( 1)Cl 5 s( 60.62%)p 0.34( 20.59%)d 0.31( 18.79%) 0.0000 0.0000 0.0044 0.7776 0.0387 0.0000 -0.0014 -0.3550 0.0000 -0.0241 -0.2816 0.0000 0.0000 0.0000 -0.0806 -0.0001 0.0001 0.3744 0.2029 124. (0.00026) RY*( 2)Cl 5 s( 16.10%)p 4.22( 67.88%)d 1.00( 16.02%) 0.0000 0.0000 -0.0048 0.3972 -0.0570 0.0000 0.0172 0.7974 0.0000 0.0197 0.2058 0.0000 0.0000 0.0004 0.3081 0.0000 0.0002 0.2251 -0.1209 125. (0.00012) RY*( 3)Cl 5 s( 0.00%)p 1.00( 64.70%)d 0.55( 35.30%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0034 -0.8044 0.0003 -0.3049 -0.5099 -0.0001 -0.0001 126. (0.00007) RY*( 4)Cl 5 s( 4.82%)p18.36( 88.46%)d 1.40( 6.72%) 127. (0.00008) RY*( 5)Cl 5 s( 18.79%)p 0.15( 2.73%)d 4.18( 78.48%) 128. (0.00003) RY*( 6)Cl 5 s( 0.00%)p 1.00( 31.73%)d 2.15( 68.27%) 129. (0.00002) RY*( 7)Cl 5 s( 13.98%)p 0.95( 13.33%)d 5.20( 72.68%) 130. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.61%)d26.69( 96.39%) 131. (0.00000) RY*( 9)Cl 5 s( 83.44%)p 0.05( 3.90%)d 0.15( 12.66%) 132. (0.00000) RY*(10)Cl 5 s( 2.26%)p 1.46( 3.30%)d41.88( 94.44%) 133. (0.00047) RY*( 1)Cl 6 s( 60.63%)p 0.34( 20.58%)d 0.31( 18.79%) 0.0000 0.0000 0.0044 0.7777 0.0387 0.0000 0.0014 0.3548 0.0000 -0.0241 -0.2816 0.0000 0.0000 -0.0001 0.0807 0.0000 -0.0001 0.3745 0.2029 134. (0.00026) RY*( 2)Cl 6 s( 16.09%)p 4.22( 67.90%)d 0.99( 16.01%) 0.0000 0.0000 -0.0048 0.3970 -0.0570 0.0000 -0.0172 -0.7975 0.0000 0.0197 0.2056 0.0000 0.0000 -0.0002 -0.3080 0.0000 -0.0001 0.2249 -0.1210 135. (0.00012) RY*( 3)Cl 6 s( 0.00%)p 1.00( 64.71%)d 0.55( 35.29%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0034 0.8044 -0.0002 -0.3049 0.5098 0.0001 0.0000 136. (0.00007) RY*( 4)Cl 6 s( 4.82%)p18.35( 88.46%)d 1.39( 6.72%) 137. (0.00008) RY*( 5)Cl 6 s( 18.79%)p 0.15( 2.73%)d 4.18( 78.48%) 138. (0.00003) RY*( 6)Cl 6 s( 0.00%)p 1.00( 31.73%)d 2.15( 68.27%) 139. (0.00002) RY*( 7)Cl 6 s( 13.98%)p 0.95( 13.34%)d 5.20( 72.68%) 140. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 3.60%)d26.75( 96.40%) 141. (0.00000) RY*( 9)Cl 6 s( 83.44%)p 0.05( 3.90%)d 0.15( 12.66%) 142. (0.00000) RY*(10)Cl 6 s( 2.26%)p 1.46( 3.30%)d41.83( 94.44%) 143. (0.00045) RY*( 1)Br 7 s( 44.08%)p 0.54( 23.72%)d 0.73( 32.20%) 0.0000 0.0000 0.0000 0.0059 0.6383 0.1818 0.0172 0.0037 0.0000 0.0000 -0.0040 -0.3796 0.0000 0.0000 0.0284 -0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1466 0.0000 0.0000 0.0000 -0.0001 0.0000 0.4808 0.0000 0.2635 144. (0.00019) RY*( 2)Br 7 s( 49.34%)p 0.87( 42.72%)d 0.16( 7.95%) 0.0000 0.0000 0.0000 -0.0016 0.6768 -0.1877 -0.0092 0.0037 0.0000 0.0000 -0.0028 0.6431 0.0000 0.0000 -0.0150 0.1158 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1300 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2150 0.0000 -0.1278 145. (0.00013) RY*( 3)Br 7 s( 46.58%)p 0.05( 2.19%)d 1.10( 51.24%) 0.0000 0.0000 0.0000 -0.0089 0.1510 0.6625 -0.0599 -0.0183 0.0000 0.0000 -0.0201 0.1268 0.0000 0.0000 -0.0185 0.0710 0.0000 0.0000 0.0000 0.0000 0.0000 0.6919 0.0000 0.0001 0.0000 0.0000 0.0000 0.0085 0.0000 -0.1831 146. (0.00007) RY*( 4)Br 7 s( 7.52%)p 9.32( 70.14%)d 2.97( 22.33%) 147. (0.00004) RY*( 5)Br 7 s( 0.00%)p 1.00( 41.14%)d 1.43( 58.86%) 148. (0.00005) RY*( 6)Br 7 s( 8.57%)p 4.89( 41.85%)d 5.79( 49.59%) 149. (0.00002) RY*( 7)Br 7 s( 0.00%)p 1.00( 58.69%)d 0.70( 41.31%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 151. (0.00002) RY*( 9)Br 7 s( 1.77%)p 3.15( 5.58%)d52.26( 92.64%) 152. (0.00000) RY*(10)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 153. (0.00001) RY*(11)Br 7 s( 43.04%)p 0.32( 13.68%)d 1.01( 43.28%) 154. (0.00000) RY*(12)Br 7 s( 99.14%)p 0.00( 0.40%)d 0.00( 0.46%) 155. (0.00045) RY*( 1)Br 8 s( 44.07%)p 0.54( 23.72%)d 0.73( 32.21%) 0.0000 0.0000 0.0000 0.0059 0.6382 0.1819 0.0172 0.0037 0.0000 0.0000 0.0040 0.3797 0.0000 0.0000 0.0284 -0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.1467 0.0000 0.0000 0.0000 0.0001 0.0000 0.4807 0.0000 0.2635 156. (0.00019) RY*( 2)Br 8 s( 49.34%)p 0.87( 42.71%)d 0.16( 7.95%) 0.0000 0.0000 0.0000 -0.0016 0.6770 -0.1871 -0.0093 0.0037 0.0000 0.0000 0.0028 -0.6431 0.0000 0.0000 -0.0150 0.1152 0.0000 0.0000 0.0000 0.0000 0.0000 0.1294 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2155 0.0000 -0.1279 157. (0.00013) RY*( 3)Br 8 s( 46.55%)p 0.05( 2.17%)d 1.10( 51.28%) 0.0000 0.0000 0.0000 -0.0089 0.1505 0.6625 -0.0599 -0.0183 0.0000 0.0000 0.0202 -0.1261 0.0000 0.0000 -0.0185 0.0713 0.0000 0.0000 0.0000 0.0001 0.0000 -0.6922 0.0000 0.0001 0.0000 0.0001 0.0000 0.0092 0.0000 -0.1831 158. (0.00007) RY*( 4)Br 8 s( 7.56%)p 9.28( 70.14%)d 2.95( 22.30%) 159. (0.00004) RY*( 5)Br 8 s( 0.00%)p 1.00( 41.11%)d 1.43( 58.89%) 160. (0.00005) RY*( 6)Br 8 s( 8.57%)p 4.89( 41.85%)d 5.79( 49.58%) 161. (0.00002) RY*( 7)Br 8 s( 0.00%)p 1.00( 58.72%)d 0.70( 41.28%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 163. (0.00002) RY*( 9)Br 8 s( 1.77%)p 3.15( 5.59%)d52.24( 92.64%) 164. (0.00000) RY*(10)Br 8 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 165. (0.00001) RY*(11)Br 8 s( 43.03%)p 0.32( 13.69%)d 1.01( 43.28%) 166. (0.00000) RY*(12)Br 8 s( 99.14%)p 0.00( 0.40%)d 0.00( 0.46%) 167. (0.09991) BD*( 1)Al 1 -Cl 3 ( 84.46%) 0.9190*Al 1 s( 28.55%)p 2.45( 69.81%)d 0.06( 1.65%) -0.0001 -0.0005 0.5342 -0.0015 0.0092 -0.0006 -0.4509 -0.0276 0.0000 -0.0011 0.0006 0.0006 0.7024 -0.0240 -0.0017 -0.0775 0.0000 0.0898 0.0489 ( 15.54%) -0.3942*Cl 3 s( 44.62%)p 1.22( 54.60%)d 0.02( 0.78%) 0.0000 -0.0006 0.6680 -0.0047 0.0005 0.0001 0.7029 -0.0135 0.0000 -0.0001 0.0001 0.0000 -0.2274 0.0084 0.0000 -0.0760 0.0000 0.0350 0.0276 168. (0.09991) BD*( 1)Al 1 -Cl 4 ( 84.46%) 0.9190*Al 1 s( 28.54%)p 2.45( 69.81%)d 0.06( 1.65%) -0.0001 -0.0005 0.5342 -0.0015 0.0092 -0.0006 -0.4509 -0.0276 0.0000 -0.0012 0.0006 -0.0006 -0.7024 0.0240 -0.0017 0.0776 0.0001 0.0899 0.0489 ( 15.54%) -0.3942*Cl 4 s( 44.62%)p 1.22( 54.61%)d 0.02( 0.78%) 0.0000 -0.0006 0.6679 -0.0047 0.0005 0.0001 0.7029 -0.0135 0.0000 -0.0003 0.0001 0.0000 0.2276 -0.0084 0.0000 0.0760 -0.0001 0.0350 0.0276 169. (0.12490) BD*( 1)Al 1 -Cl 5 ( 80.05%) 0.8947*Al 1 s( 21.32%)p 3.60( 76.81%)d 0.09( 1.87%) 0.0000 -0.0012 0.4617 -0.0052 -0.0078 0.0006 0.5247 -0.0224 -0.0001 0.7013 -0.0222 0.0000 -0.0001 0.0000 0.0994 0.0000 0.0000 -0.0787 -0.0511 ( 19.95%) -0.4466*Cl 5 s( 19.86%)p 4.03( 79.98%)d 0.01( 0.16%) 0.0000 0.0000 0.4457 0.0002 -0.0018 0.0000 -0.5040 0.0137 0.0000 -0.7384 0.0190 0.0000 0.0003 0.0000 0.0332 0.0000 0.0000 -0.0099 -0.0196 170. (0.12114) BD*( 1)Al 1 -Br 8 ( 77.68%) 0.8814*Al 1 s( 21.33%)p 3.61( 77.00%)d 0.08( 1.67%) 0.0000 -0.0014 0.4617 0.0066 -0.0038 0.0007 0.5298 -0.0169 0.0001 -0.6990 0.0216 0.0000 0.0000 0.0000 -0.0932 0.0000 0.0000 -0.0796 -0.0414 ( 22.32%) -0.4724*Br 8 s( 16.13%)p 5.19( 83.69%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4016 0.0052 -0.0054 -0.0006 -0.0002 0.0000 0.0001 -0.5134 -0.0110 0.0000 0.0000 0.7569 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0000 -0.0199 171. (0.09991) BD*( 1)Al 2 -Cl 3 ( 84.46%) 0.9190*Al 2 s( 28.54%)p 2.45( 69.81%)d 0.06( 1.65%) 0.0001 0.0005 -0.5342 0.0015 -0.0092 -0.0006 -0.4509 -0.0276 0.0000 0.0012 -0.0005 -0.0006 -0.7024 0.0240 -0.0017 -0.0776 0.0000 -0.0899 -0.0489 ( 15.54%) -0.3942*Cl 3 s( 44.62%)p 1.22( 54.61%)d 0.02( 0.78%) 0.0000 0.0006 -0.6679 0.0047 -0.0005 0.0001 0.7029 -0.0135 0.0000 0.0001 -0.0001 0.0000 0.2276 -0.0084 0.0000 -0.0760 0.0000 -0.0350 -0.0276 172. (0.09991) BD*( 1)Al 2 -Cl 4 ( 84.46%) 0.9190*Al 2 s( 28.55%)p 2.45( 69.81%)d 0.06( 1.65%) 0.0001 0.0005 -0.5342 0.0015 -0.0092 -0.0006 -0.4509 -0.0276 0.0000 0.0010 -0.0005 0.0006 0.7024 -0.0240 -0.0018 0.0775 0.0000 -0.0898 -0.0489 ( 15.54%) -0.3942*Cl 4 s( 44.62%)p 1.22( 54.60%)d 0.02( 0.78%) 0.0000 0.0006 -0.6680 0.0047 -0.0005 0.0001 0.7029 -0.0135 0.0000 0.0000 -0.0001 0.0000 -0.2275 0.0084 0.0000 0.0760 0.0000 -0.0350 -0.0276 173. (0.12489) BD*( 1)Al 2 -Cl 6 ( 80.05%) 0.8947*Al 2 s( 21.32%)p 3.60( 76.81%)d 0.09( 1.87%) 0.0000 -0.0012 0.4617 -0.0052 -0.0078 -0.0006 -0.5248 0.0224 -0.0001 0.7012 -0.0222 0.0000 0.0001 0.0000 -0.0995 0.0000 0.0000 -0.0787 -0.0511 ( 19.95%) -0.4467*Cl 6 s( 19.86%)p 4.03( 79.98%)d 0.01( 0.16%) 0.0000 0.0000 0.4457 0.0002 -0.0018 0.0000 0.5041 -0.0137 0.0000 -0.7383 0.0190 0.0000 -0.0002 0.0000 -0.0332 0.0000 0.0000 -0.0099 -0.0196 174. (0.12116) BD*( 1)Al 2 -Br 7 ( 77.68%) 0.8814*Al 2 s( 21.33%)p 3.61( 77.00%)d 0.08( 1.67%) 0.0000 -0.0014 0.4617 0.0066 -0.0038 -0.0007 -0.5297 0.0169 0.0001 -0.6991 0.0217 0.0000 -0.0001 0.0000 0.0931 0.0000 0.0000 -0.0797 -0.0414 ( 22.32%) -0.4724*Br 7 s( 16.13%)p 5.19( 83.69%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 0.4016 0.0052 -0.0054 -0.0006 -0.0002 0.0000 -0.0001 0.5131 0.0110 0.0000 0.0000 0.7572 0.0156 0.0000 0.0000 0.0001 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0000 -0.0199 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 35.2 180.1 9.8 107.6 0.0 27.4 2. BD ( 1)Al 1 -Cl 4 135.0 180.0 144.8 180.1 9.8 72.4 0.0 27.4 3. BD ( 1)Al 1 -Cl 5 90.0 54.8 90.0 53.5 1.3 -- -- -- 4. BD ( 1)Al 1 -Br 8 90.0 305.3 90.0 307.2 1.9 90.0 124.2 1.1 5. BD ( 1)Al 2 -Cl 3 45.0 0.0 35.2 359.9 9.8 107.6 180.0 27.4 6. BD ( 1)Al 2 -Cl 4 135.0 0.0 144.8 359.9 9.8 72.4 180.0 27.4 7. BD ( 1)Al 2 -Cl 6 90.0 125.2 90.0 126.5 1.3 -- -- -- 8. BD ( 1)Al 2 -Br 7 90.0 234.8 90.0 232.8 1.9 90.0 55.9 1.1 67. LP ( 1)Cl 3 -- -- 0.1 267.8 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 89.9 90.0 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 179.9 272.3 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 90.1 90.0 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 0.3 329.1 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 89.7 145.8 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 0.1 29.4 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 90.1 34.2 -- -- -- -- 78. LP ( 2)Br 7 -- -- 0.2 147.2 -- -- -- -- 79. LP ( 3)Br 7 -- -- 89.8 325.8 -- -- -- -- 81. LP ( 2)Br 8 -- -- 0.3 214.1 -- -- -- -- 82. LP ( 3)Br 8 -- -- 90.3 214.3 -- -- -- -- 169. BD*( 1)Al 1 -Cl 5 90.0 54.8 90.0 53.5 1.3 -- -- -- 170. BD*( 1)Al 1 -Br 8 90.0 305.3 90.0 307.2 1.9 90.0 124.2 1.1 173. BD*( 1)Al 2 -Cl 6 90.0 125.2 90.0 126.5 1.3 -- -- -- 174. BD*( 1)Al 2 -Br 7 90.0 234.8 90.0 232.8 1.9 90.0 55.9 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 0.64 1.88 0.031 1. BD ( 1)Al 1 -Cl 3 / 87. RY*( 5)Al 1 0.80 2.10 0.037 1. BD ( 1)Al 1 -Cl 3 / 96. RY*( 4)Al 2 0.83 1.88 0.035 1. BD ( 1)Al 1 -Cl 3 / 97. RY*( 5)Al 2 1.06 2.10 0.042 1. BD ( 1)Al 1 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 1.53 1.51 0.044 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.28 1.51 0.053 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 10.16 1.51 0.113 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 7.75 1.51 0.098 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Cl 6 3.15 1.33 0.059 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 7 3.23 1.30 0.059 2. BD ( 1)Al 1 -Cl 4 / 86. RY*( 4)Al 1 0.64 1.88 0.031 2. BD ( 1)Al 1 -Cl 4 / 87. RY*( 5)Al 1 0.80 2.10 0.037 2. BD ( 1)Al 1 -Cl 4 / 96. RY*( 4)Al 2 0.83 1.88 0.035 2. BD ( 1)Al 1 -Cl 4 / 97. RY*( 5)Al 2 1.06 2.10 0.042 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.28 1.51 0.053 2. BD ( 1)Al 1 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 1.53 1.51 0.044 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 7.75 1.51 0.098 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 10.16 1.51 0.113 2. BD ( 1)Al 1 -Cl 4 /173. BD*( 1)Al 2 -Cl 6 3.15 1.33 0.059 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 7 3.23 1.30 0.059 3. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.94 1.33 0.032 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.86 0.87 0.037 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.87 0.87 0.037 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 8 0.60 0.66 0.018 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Cl 3 0.87 0.87 0.025 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Cl 4 0.87 0.87 0.025 4. BD ( 1)Al 1 -Br 8 / 84. RY*( 2)Al 1 1.08 1.28 0.033 4. BD ( 1)Al 1 -Br 8 /103. RY*( 1)Cl 3 0.51 1.16 0.022 4. BD ( 1)Al 1 -Br 8 /113. RY*( 1)Cl 4 0.51 1.16 0.022 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.94 0.82 0.036 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.94 0.82 0.036 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 0.65 0.63 0.019 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 3 1.08 0.82 0.027 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 4 1.08 0.82 0.027 5. BD ( 1)Al 2 -Cl 3 / 86. RY*( 4)Al 1 0.83 1.88 0.035 5. BD ( 1)Al 2 -Cl 3 / 87. RY*( 5)Al 1 1.06 2.10 0.042 5. BD ( 1)Al 2 -Cl 3 / 96. RY*( 4)Al 2 0.64 1.88 0.031 5. BD ( 1)Al 2 -Cl 3 / 97. RY*( 5)Al 2 0.80 2.10 0.037 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 10.16 1.51 0.113 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 7.75 1.51 0.098 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 3.15 1.33 0.059 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Br 8 3.24 1.30 0.059 5. BD ( 1)Al 2 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 1.53 1.51 0.044 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.28 1.51 0.053 6. BD ( 1)Al 2 -Cl 4 / 86. RY*( 4)Al 1 0.83 1.88 0.035 6. BD ( 1)Al 2 -Cl 4 / 87. RY*( 5)Al 1 1.06 2.10 0.042 6. BD ( 1)Al 2 -Cl 4 / 96. RY*( 4)Al 2 0.64 1.88 0.031 6. BD ( 1)Al 2 -Cl 4 / 97. RY*( 5)Al 2 0.80 2.10 0.037 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 7.75 1.51 0.098 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 10.16 1.51 0.113 6. BD ( 1)Al 2 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 3.14 1.33 0.059 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Br 8 3.24 1.30 0.059 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.28 1.51 0.053 6. BD ( 1)Al 2 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 1.53 1.51 0.044 7. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.94 1.33 0.032 7. BD ( 1)Al 2 -Cl 6 /167. BD*( 1)Al 1 -Cl 3 0.87 0.87 0.025 7. BD ( 1)Al 2 -Cl 6 /168. BD*( 1)Al 1 -Cl 4 0.87 0.87 0.025 7. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 3 1.87 0.87 0.037 7. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 4 1.86 0.87 0.037 7. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 7 0.60 0.66 0.018 8. BD ( 1)Al 2 -Br 7 / 94. RY*( 2)Al 2 1.08 1.28 0.033 8. BD ( 1)Al 2 -Br 7 /103. RY*( 1)Cl 3 0.51 1.16 0.022 8. BD ( 1)Al 2 -Br 7 /113. RY*( 1)Cl 4 0.51 1.16 0.022 8. BD ( 1)Al 2 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.08 0.82 0.027 8. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.08 0.82 0.027 8. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.94 0.82 0.036 8. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 1.94 0.82 0.036 8. BD ( 1)Al 2 -Br 7 /173. BD*( 1)Al 2 -Cl 6 0.65 0.63 0.019 9. CR ( 1)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.91 55.75 0.206 9. CR ( 1)Al 1 /172. BD*( 1)Al 2 -Cl 4 0.90 55.75 0.206 10. CR ( 2)Al 1 /167. BD*( 1)Al 1 -Cl 3 0.56 5.10 0.049 10. CR ( 2)Al 1 /168. BD*( 1)Al 1 -Cl 4 0.56 5.10 0.049 10. CR ( 2)Al 1 /169. BD*( 1)Al 1 -Cl 5 3.57 4.92 0.122 10. CR ( 2)Al 1 /170. BD*( 1)Al 1 -Br 8 3.61 4.89 0.122 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 5.57 5.10 0.154 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 5.57 5.10 0.154 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 7 0.52 4.89 0.046 11. CR ( 3)Al 1 /167. BD*( 1)Al 1 -Cl 3 0.79 3.10 0.045 11. CR ( 3)Al 1 /168. BD*( 1)Al 1 -Cl 4 0.79 3.10 0.045 11. CR ( 3)Al 1 /169. BD*( 1)Al 1 -Cl 5 0.61 2.92 0.039 11. CR ( 3)Al 1 /170. BD*( 1)Al 1 -Br 8 0.61 2.89 0.039 12. CR ( 4)Al 1 /169. BD*( 1)Al 1 -Cl 5 0.57 2.91 0.038 12. CR ( 4)Al 1 /170. BD*( 1)Al 1 -Br 8 0.57 2.89 0.037 14. CR ( 1)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.91 55.75 0.206 14. CR ( 1)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.91 55.75 0.206 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 5.57 5.10 0.154 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 5.57 5.10 0.154 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 8 0.52 4.89 0.046 15. CR ( 2)Al 2 /171. BD*( 1)Al 2 -Cl 3 0.56 5.10 0.049 15. CR ( 2)Al 2 /172. BD*( 1)Al 2 -Cl 4 0.56 5.10 0.049 15. CR ( 2)Al 2 /173. BD*( 1)Al 2 -Cl 6 3.57 4.92 0.122 15. CR ( 2)Al 2 /174. BD*( 1)Al 2 -Br 7 3.61 4.89 0.122 16. CR ( 3)Al 2 /171. BD*( 1)Al 2 -Cl 3 0.79 3.10 0.045 16. CR ( 3)Al 2 /172. BD*( 1)Al 2 -Cl 4 0.79 3.10 0.045 16. CR ( 3)Al 2 /173. BD*( 1)Al 2 -Cl 6 0.61 2.92 0.039 16. CR ( 3)Al 2 /174. BD*( 1)Al 2 -Br 7 0.61 2.89 0.039 17. CR ( 4)Al 2 /173. BD*( 1)Al 2 -Cl 6 0.57 2.91 0.038 17. CR ( 4)Al 2 /174. BD*( 1)Al 2 -Br 7 0.57 2.89 0.037 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.89 11.10 0.089 20. CR ( 2)Cl 3 / 86. RY*( 4)Al 1 1.02 10.99 0.095 20. CR ( 2)Cl 3 / 87. RY*( 5)Al 1 1.44 11.22 0.114 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.89 11.10 0.089 20. CR ( 2)Cl 3 / 96. RY*( 4)Al 2 1.03 10.99 0.095 20. CR ( 2)Cl 3 / 97. RY*( 5)Al 2 1.44 11.22 0.114 20. CR ( 2)Cl 3 /106. RY*( 4)Cl 3 1.48 11.08 0.114 20. CR ( 2)Cl 3 /167. BD*( 1)Al 1 -Cl 3 1.56 10.63 0.118 20. CR ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 1.14 10.63 0.101 20. CR ( 2)Cl 3 /171. BD*( 1)Al 2 -Cl 3 1.56 10.63 0.118 20. CR ( 2)Cl 3 /172. BD*( 1)Al 2 -Cl 4 1.14 10.63 0.101 23. CR ( 5)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.52 7.62 0.058 23. CR ( 5)Cl 3 /172. BD*( 1)Al 2 -Cl 4 0.52 7.62 0.058 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.89 11.10 0.089 25. CR ( 2)Cl 4 / 86. RY*( 4)Al 1 1.03 10.99 0.095 25. CR ( 2)Cl 4 / 87. RY*( 5)Al 1 1.44 11.22 0.114 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.89 11.10 0.089 25. CR ( 2)Cl 4 / 96. RY*( 4)Al 2 1.03 10.99 0.095 25. CR ( 2)Cl 4 / 97. RY*( 5)Al 2 1.44 11.22 0.114 25. CR ( 2)Cl 4 /116. RY*( 4)Cl 4 1.48 11.08 0.114 25. CR ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 1.14 10.63 0.101 25. CR ( 2)Cl 4 /168. BD*( 1)Al 1 -Cl 4 1.56 10.63 0.118 25. CR ( 2)Cl 4 /171. BD*( 1)Al 2 -Cl 3 1.14 10.63 0.101 25. CR ( 2)Cl 4 /172. BD*( 1)Al 2 -Cl 4 1.56 10.63 0.118 28. CR ( 5)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.52 7.62 0.058 28. CR ( 5)Cl 4 /171. BD*( 1)Al 2 -Cl 3 0.52 7.62 0.058 40. CR ( 2)Br 7 / 98. RY*( 6)Al 2 0.91 58.28 0.206 40. CR ( 2)Br 7 /101. RY*( 9)Al 2 0.94 58.54 0.209 41. CR ( 3)Br 7 /101. RY*( 9)Al 2 0.94 18.79 0.118 54. CR ( 2)Br 8 / 88. RY*( 6)Al 1 0.91 58.28 0.206 54. CR ( 2)Br 8 / 91. RY*( 9)Al 1 0.94 58.54 0.209 55. CR ( 3)Br 8 / 91. RY*( 9)Al 1 0.94 18.79 0.118 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 5.02 1.43 0.076 67. LP ( 1)Cl 3 / 87. RY*( 5)Al 1 0.78 1.56 0.031 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 5.02 1.43 0.076 67. LP ( 1)Cl 3 / 97. RY*( 5)Al 2 0.78 1.56 0.031 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 0.54 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 5.13 0.96 0.063 67. LP ( 1)Cl 3 /169. BD*( 1)Al 1 -Cl 5 0.74 0.78 0.022 67. LP ( 1)Cl 3 /170. BD*( 1)Al 1 -Br 8 0.77 0.75 0.022 67. LP ( 1)Cl 3 /172. BD*( 1)Al 2 -Cl 4 5.13 0.96 0.063 67. LP ( 1)Cl 3 /173. BD*( 1)Al 2 -Cl 6 0.74 0.78 0.022 67. LP ( 1)Cl 3 /174. BD*( 1)Al 2 -Br 7 0.77 0.75 0.022 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 7.54 1.02 0.081 68. LP ( 2)Cl 3 / 85. RY*( 3)Al 1 3.35 0.99 0.054 68. LP ( 2)Cl 3 / 93. RY*( 1)Al 2 7.53 1.02 0.081 68. LP ( 2)Cl 3 / 95. RY*( 3)Al 2 3.35 0.99 0.054 68. LP ( 2)Cl 3 /104. RY*( 2)Cl 3 3.57 1.00 0.056 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 17.32 0.61 0.093 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 17.18 0.58 0.091 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Cl 6 17.31 0.61 0.093 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 7 17.18 0.58 0.091 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 5.02 1.43 0.076 69. LP ( 1)Cl 4 / 87. RY*( 5)Al 1 0.78 1.56 0.031 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 5.02 1.43 0.076 69. LP ( 1)Cl 4 / 97. RY*( 5)Al 2 0.78 1.56 0.031 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 0.54 1.41 0.025 69. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 5.13 0.96 0.063 69. LP ( 1)Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.74 0.78 0.022 69. LP ( 1)Cl 4 /170. BD*( 1)Al 1 -Br 8 0.77 0.75 0.022 69. LP ( 1)Cl 4 /171. BD*( 1)Al 2 -Cl 3 5.13 0.96 0.063 69. LP ( 1)Cl 4 /173. BD*( 1)Al 2 -Cl 6 0.74 0.78 0.022 69. LP ( 1)Cl 4 /174. BD*( 1)Al 2 -Br 7 0.77 0.75 0.022 70. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 7.53 1.02 0.081 70. LP ( 2)Cl 4 / 85. RY*( 3)Al 1 3.36 0.99 0.054 70. LP ( 2)Cl 4 / 93. RY*( 1)Al 2 7.54 1.02 0.081 70. LP ( 2)Cl 4 / 95. RY*( 3)Al 2 3.35 0.99 0.054 70. LP ( 2)Cl 4 /114. RY*( 2)Cl 4 3.57 1.00 0.056 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 17.32 0.61 0.093 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 17.17 0.58 0.091 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Cl 6 17.31 0.61 0.093 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 7 17.19 0.58 0.091 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 1.12 0.79 0.027 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 4.19 0.60 0.045 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 4.25 0.60 0.046 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 0.74 1.06 0.025 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.01 0.60 0.031 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.96 0.60 0.031 73. LP ( 3)Cl 5 /170. BD*( 1)Al 1 -Br 8 6.15 0.39 0.044 75. LP ( 2)Cl 6 / 95. RY*( 3)Al 2 1.12 0.79 0.027 75. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 3 4.23 0.60 0.046 75. LP ( 2)Cl 6 /172. BD*( 1)Al 2 -Cl 4 4.21 0.60 0.045 76. LP ( 3)Cl 6 / 94. RY*( 2)Al 2 0.74 1.06 0.025 76. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Cl 3 1.97 0.60 0.031 76. LP ( 3)Cl 6 /172. BD*( 1)Al 2 -Cl 4 2.00 0.60 0.031 76. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 7 6.15 0.39 0.044 78. LP ( 2)Br 7 / 95. RY*( 3)Al 2 1.14 0.77 0.027 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 4.13 0.58 0.044 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 4.17 0.58 0.044 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 0.68 1.04 0.024 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 2.01 0.57 0.031 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 4 1.97 0.57 0.030 79. LP ( 3)Br 7 /173. BD*( 1)Al 2 -Cl 6 5.93 0.39 0.044 81. LP ( 2)Br 8 / 85. RY*( 3)Al 1 1.14 0.77 0.027 81. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 4.18 0.58 0.044 81. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 4.12 0.58 0.044 82. LP ( 3)Br 8 / 84. RY*( 2)Al 1 0.68 1.04 0.024 82. LP ( 3)Br 8 /167. BD*( 1)Al 1 -Cl 3 1.96 0.57 0.030 82. LP ( 3)Br 8 /168. BD*( 1)Al 1 -Cl 4 2.02 0.57 0.031 82. LP ( 3)Br 8 /169. BD*( 1)Al 1 -Cl 5 5.93 0.39 0.044 169. BD*( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 3.06 0.41 0.109 169. BD*( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.81 0.65 0.074 169. BD*( 1)Al 1 -Cl 5 / 86. RY*( 4)Al 1 1.81 0.55 0.106 169. BD*( 1)Al 1 -Cl 5 / 88. RY*( 6)Al 1 1.26 0.06 0.031 169. BD*( 1)Al 1 -Cl 5 /123. RY*( 1)Cl 5 0.72 0.62 0.075 169. BD*( 1)Al 1 -Cl 5 /124. RY*( 2)Cl 5 0.64 0.47 0.062 169. BD*( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 0.76 0.18 0.032 169. BD*( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.76 0.18 0.032 170. BD*( 1)Al 1 -Br 8 / 83. RY*( 1)Al 1 1.84 0.44 0.088 170. BD*( 1)Al 1 -Br 8 / 84. RY*( 2)Al 1 0.58 0.68 0.064 170. BD*( 1)Al 1 -Br 8 / 86. RY*( 4)Al 1 1.34 0.57 0.094 170. BD*( 1)Al 1 -Br 8 / 88. RY*( 6)Al 1 1.01 0.09 0.033 170. BD*( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.73 0.21 0.033 170. BD*( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.73 0.21 0.033 170. BD*( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 3.81 0.03 0.025 173. BD*( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 3.06 0.41 0.109 173. BD*( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.81 0.65 0.074 173. BD*( 1)Al 2 -Cl 6 / 96. RY*( 4)Al 2 1.81 0.55 0.106 173. BD*( 1)Al 2 -Cl 6 / 98. RY*( 6)Al 2 1.26 0.06 0.031 173. BD*( 1)Al 2 -Cl 6 /133. RY*( 1)Cl 6 0.72 0.62 0.075 173. BD*( 1)Al 2 -Cl 6 /134. RY*( 2)Cl 6 0.64 0.47 0.062 173. BD*( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 3 0.76 0.18 0.032 173. BD*( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 4 0.76 0.18 0.032 174. BD*( 1)Al 2 -Br 7 / 93. RY*( 1)Al 2 1.84 0.44 0.088 174. BD*( 1)Al 2 -Br 7 / 94. RY*( 2)Al 2 0.58 0.68 0.064 174. BD*( 1)Al 2 -Br 7 / 96. RY*( 4)Al 2 1.34 0.57 0.094 174. BD*( 1)Al 2 -Br 7 / 98. RY*( 6)Al 2 1.01 0.09 0.033 174. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 0.73 0.21 0.033 174. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 0.73 0.21 0.033 174. BD*( 1)Al 2 -Br 7 /173. BD*( 1)Al 2 -Cl 6 3.82 0.03 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96949 -1.23982 171(g),172(v),174(v),173(v) 168(g),167(g),97(v),96(v) 87(g),86(g) 2. BD ( 1)Al 1 -Cl 4 1.96948 -1.23975 172(g),171(v),174(v),173(v) 167(g),168(g),97(v),96(v) 87(g),86(g) 3. BD ( 1)Al 1 -Cl 5 1.97873 -0.59435 168(g),167(g),84(g),172(v) 171(v),170(g) 4. BD ( 1)Al 1 -Br 8 1.97462 -0.54499 168(g),167(g),171(v),172(v) 84(g),169(g),103(v),113(v) 5. BD ( 1)Al 2 -Cl 3 1.96948 -1.23978 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 1.96949 -1.23981 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 -Cl 6 1.97872 -0.59436 171(g),172(g),94(g),167(v) 168(v),174(g) 8. BD ( 1)Al 2 -Br 7 1.97462 -0.54499 171(g),172(g),167(v),168(v) 94(g),173(g),103(v),113(v) 9. CR ( 1)Al 1 2.00000 -55.47648 171(v),172(v) 10. CR ( 2)Al 1 1.99507 -4.82846 171(v),172(v),170(g),169(g) 167(g),168(g),174(r),173(r) 11. CR ( 3)Al 1 1.99797 -2.82878 167(g),168(g),169(g),170(g) 12. CR ( 4)Al 1 1.99959 -2.82605 170(g),169(g) 13. CR ( 5)Al 1 1.99916 -2.82679 172(v),171(v) 14. CR ( 1)Al 2 2.00000 -55.47649 167(v),168(v) 15. CR ( 2)Al 2 1.99507 -4.82846 168(v),167(v),174(g),173(g) 172(g),171(g),170(r),169(r) 16. CR ( 3)Al 2 1.99797 -2.82878 172(g),171(g),173(g),174(g) 17. CR ( 4)Al 2 1.99959 -2.82605 174(g),173(g) 18. CR ( 5)Al 2 1.99916 -2.82679 167(v),168(v) 19. CR ( 1)Cl 3 2.00000 -100.15356 20. CR ( 2)Cl 3 1.99913 -10.35666 167(g),171(g),106(g),87(v) 97(v),168(v),172(v),96(v) 86(v),94(v),84(v) 21. CR ( 3)Cl 3 1.99967 -7.34195 22. CR ( 4)Cl 3 1.99975 -7.33812 23. CR ( 5)Cl 3 1.99947 -7.34222 168(v),172(v),167(g),171(g) 24. CR ( 1)Cl 4 2.00000 -100.15356 25. CR ( 2)Cl 4 1.99913 -10.35664 172(g),168(g),116(g),97(v) 87(v),171(v),167(v),86(v) 96(v),84(v),94(v) 26. CR ( 3)Cl 4 1.99967 -7.34194 27. CR ( 4)Cl 4 1.99975 -7.33811 28. CR ( 5)Cl 4 1.99947 -7.34221 171(v),167(v),172(g),168(g) 29. CR ( 1)Cl 5 2.00000 -100.58625 30. CR ( 2)Cl 5 1.99987 -10.15771 31. CR ( 3)Cl 5 1.99998 -7.20865 32. CR ( 4)Cl 5 1.99997 -7.20986 33. CR ( 5)Cl 5 1.99999 -7.20737 34. CR ( 1)Cl 6 2.00000 -100.58624 35. CR ( 2)Cl 6 1.99987 -10.15774 36. CR ( 3)Cl 6 1.99998 -7.20866 37. CR ( 4)Cl 6 1.99997 -7.20988 38. CR ( 5)Cl 6 1.99999 -7.20739 39. CR ( 1)Br 7 2.00000 -476.55955 40. CR ( 2)Br 7 1.99995 -58.13204 101(v),98(v) 41. CR ( 3)Br 7 1.99980 -18.38231 101(v) 42. CR ( 4)Br 7 1.99999 -54.69505 43. CR ( 5)Br 7 1.99997 -8.21908 44. CR ( 6)Br 7 1.99999 -54.69569 45. CR ( 7)Br 7 1.99995 -8.22060 46. CR ( 8)Br 7 2.00000 -54.69435 47. CR ( 9)Br 7 1.99999 -8.21746 48. CR ( 10)Br 7 1.99994 -2.64717 49. CR ( 11)Br 7 1.99999 -2.64398 50. CR ( 12)Br 7 1.99999 -2.64551 51. CR ( 13)Br 7 1.99998 -2.64716 52. CR ( 14)Br 7 1.99998 -2.64393 53. CR ( 1)Br 8 2.00000 -476.55955 54. CR ( 2)Br 8 1.99995 -58.13325 91(v),88(v) 55. CR ( 3)Br 8 1.99980 -18.38111 91(v) 56. CR ( 4)Br 8 1.99999 -54.69493 57. CR ( 5)Br 8 1.99997 -8.21921 58. CR ( 6)Br 8 1.99999 -54.69556 59. CR ( 7)Br 8 1.99995 -8.22072 60. CR ( 8)Br 8 2.00000 -54.69423 61. CR ( 9)Br 8 1.99999 -8.21759 62. CR ( 10)Br 8 1.99994 -2.64717 63. CR ( 11)Br 8 1.99999 -2.64398 64. CR ( 12)Br 8 1.99999 -2.64551 65. CR ( 13)Br 8 1.99998 -2.64716 66. CR ( 14)Br 8 1.99998 -2.64393 67. LP ( 1)Cl 3 1.93483 -0.69008 172(v),168(v),94(v),84(v) 103(g),113(r),87(v),97(v) 170(v),174(v),173(v),169(v) 106(g) 68. LP ( 2)Cl 3 1.81035 -0.52071 169(v),173(v),174(v),170(v) 83(v),93(v),104(g),95(v) 85(v) 69. LP ( 1)Cl 4 1.93483 -0.69008 167(v),171(v),84(v),94(v) 113(g),103(r),97(v),87(v) 170(v),174(v),169(v),173(v) 116(g) 70. LP ( 2)Cl 4 1.81036 -0.52070 169(v),173(v),174(v),170(v) 93(v),83(v),114(g),85(v) 95(v) 71. LP ( 1)Cl 5 1.99470 -0.87234 72. LP ( 2)Cl 5 1.94948 -0.32627 168(v),167(v),85(v) 73. LP ( 3)Cl 5 1.94799 -0.32396 170(v),167(v),168(v),84(v) 74. LP ( 1)Cl 6 1.99470 -0.87236 75. LP ( 2)Cl 6 1.94947 -0.32628 171(v),172(v),95(v) 76. LP ( 3)Cl 6 1.94799 -0.32397 174(v),172(v),171(v),94(v) 77. LP ( 1)Br 7 1.99469 -0.89913 78. LP ( 2)Br 7 1.94497 -0.30340 172(v),171(v),95(v) 79. LP ( 3)Br 7 1.94357 -0.30084 173(v),171(v),172(v),94(v) 80. LP ( 1)Br 8 1.99469 -0.89913 81. LP ( 2)Br 8 1.94496 -0.30340 167(v),168(v),85(v) 82. LP ( 3)Br 8 1.94357 -0.30083 169(v),168(v),167(v),84(v) 83. RY*( 1)Al 1 0.04496 0.49887 84. RY*( 2)Al 1 0.02887 0.73947 85. RY*( 3)Al 1 0.01681 0.46596 86. RY*( 4)Al 1 0.01606 0.63603 87. RY*( 5)Al 1 0.01337 0.86505 88. RY*( 6)Al 1 0.00399 0.14999 89. RY*( 7)Al 1 0.00128 0.45335 90. RY*( 8)Al 1 0.00045 0.32644 91. RY*( 9)Al 1 0.00038 0.41099 92. RY*( 10)Al 1 0.00012 1.89442 93. RY*( 1)Al 2 0.04496 0.49886 94. RY*( 2)Al 2 0.02887 0.73948 95. RY*( 3)Al 2 0.01681 0.46596 96. RY*( 4)Al 2 0.01606 0.63604 97. RY*( 5)Al 2 0.01336 0.86504 98. RY*( 6)Al 2 0.00399 0.14998 99. RY*( 7)Al 2 0.00128 0.45352 100. RY*( 8)Al 2 0.00045 0.32646 101. RY*( 9)Al 2 0.00038 0.41118 102. RY*( 10)Al 2 0.00012 1.89442 103. RY*( 1)Cl 3 0.01446 0.61896 104. RY*( 2)Cl 3 0.00373 0.47885 105. RY*( 3)Cl 3 0.00307 0.81489 106. RY*( 4)Cl 3 0.00134 0.71989 107. RY*( 5)Cl 3 0.00059 0.76895 108. RY*( 6)Cl 3 0.00023 0.91662 109. RY*( 7)Cl 3 0.00017 0.93370 110. RY*( 8)Cl 3 0.00010 0.73136 111. RY*( 9)Cl 3 0.00007 0.78357 112. RY*( 10)Cl 3 0.00002 4.06798 113. RY*( 1)Cl 4 0.01446 0.61896 114. RY*( 2)Cl 4 0.00373 0.47885 115. RY*( 3)Cl 4 0.00307 0.81490 116. RY*( 4)Cl 4 0.00134 0.71988 117. RY*( 5)Cl 4 0.00059 0.76894 118. RY*( 6)Cl 4 0.00023 0.91652 119. RY*( 7)Cl 4 0.00017 0.93383 120. RY*( 8)Cl 4 0.00010 0.73139 121. RY*( 9)Cl 4 0.00007 0.78356 122. RY*( 10)Cl 4 0.00002 4.06797 123. RY*( 1)Cl 5 0.00047 0.70488 124. RY*( 2)Cl 5 0.00026 0.55493 125. RY*( 3)Cl 5 0.00012 0.59403 126. RY*( 4)Cl 5 0.00007 0.57452 127. RY*( 5)Cl 5 0.00008 0.89619 128. RY*( 6)Cl 5 0.00003 0.82575 129. RY*( 7)Cl 5 0.00002 1.46097 130. RY*( 8)Cl 5 0.00001 0.86536 131. RY*( 9)Cl 5 0.00000 3.78110 132. RY*( 10)Cl 5 0.00000 0.93293 133. RY*( 1)Cl 6 0.00047 0.70490 134. RY*( 2)Cl 6 0.00026 0.55488 135. RY*( 3)Cl 6 0.00012 0.59399 136. RY*( 4)Cl 6 0.00007 0.57455 137. RY*( 5)Cl 6 0.00008 0.89621 138. RY*( 6)Cl 6 0.00003 0.82576 139. RY*( 7)Cl 6 0.00002 1.46070 140. RY*( 8)Cl 6 0.00001 0.86536 141. RY*( 9)Cl 6 0.00000 3.78126 142. RY*( 10)Cl 6 0.00000 0.93296 143. RY*( 1)Br 7 0.00045 1.50330 144. RY*( 2)Br 7 0.00019 4.95846 145. RY*( 3)Br 7 0.00013 4.62446 146. RY*( 4)Br 7 0.00007 0.86605 147. RY*( 5)Br 7 0.00004 0.48520 148. RY*( 6)Br 7 0.00005 0.62215 149. RY*( 7)Br 7 0.00002 0.59138 150. RY*( 8)Br 7 0.00002 0.49357 151. RY*( 9)Br 7 0.00002 0.95416 152. RY*( 10)Br 7 0.00000 24.53445 153. RY*( 11)Br 7 0.00001 9.40801 154. RY*( 12)Br 7 0.00000 42.25397 155. RY*( 1)Br 8 0.00045 1.50204 156. RY*( 2)Br 8 0.00019 4.95348 157. RY*( 3)Br 8 0.00013 4.62948 158. RY*( 4)Br 8 0.00007 0.86968 159. RY*( 5)Br 8 0.00004 0.48519 160. RY*( 6)Br 8 0.00005 0.62197 161. RY*( 7)Br 8 0.00002 0.59138 162. RY*( 8)Br 8 0.00002 0.49358 163. RY*( 9)Br 8 0.00002 0.95533 164. RY*( 10)Br 8 0.00000 24.53630 165. RY*( 11)Br 8 0.00001 9.40836 166. RY*( 12)Br 8 0.00000 42.24861 167. BD*( 1)Al 1 -Cl 3 0.09991 0.27291 168. BD*( 1)Al 1 -Cl 4 0.09991 0.27293 169. BD*( 1)Al 1 -Cl 5 0.12490 0.08877 173(r),83(g),170(g),86(g) 88(g),123(g),84(g),124(g) 170. BD*( 1)Al 1 -Br 8 0.12114 0.06279 174(r),169(g),83(g),86(g) 88(g) 171. BD*( 1)Al 2 -Cl 3 0.09991 0.27293 172. BD*( 1)Al 2 -Cl 4 0.09991 0.27292 173. BD*( 1)Al 2 -Cl 6 0.12489 0.08875 169(r),93(g),174(g),96(g) 98(g),133(g),94(g),134(g) 174. BD*( 1)Al 2 -Br 7 0.12116 0.06280 170(r),173(g),93(g),96(g) 98(g) ------------------------------- Total Lewis 162.80403 ( 99.2708%) Valence non-Lewis 0.89174 ( 0.5437%) Rydberg non-Lewis 0.30423 ( 0.1855%) ------------------------------- 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 -0.725402885 -0.725621662 -0.001330794 2 13 0.725450351 0.725599474 -0.001354230 3 17 -0.798202240 0.798281749 0.000486123 4 17 0.798153799 -0.798275007 0.000758591 5 17 0.011999835 0.012020701 -0.020215413 6 17 -0.012009609 -0.012024862 -0.020220023 7 35 -0.011490625 -0.011485551 0.020939798 8 35 0.011501375 0.011505156 0.020935948 ------------------------------------------------------------------- Cartesian Forces: Max 0.798281749 RMS 0.440500976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.750189577 RMS 0.258405569 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=-6.64147623D-01 EMin= 8.88201638D-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)= 0.03998727 RMS(Int)= 0.00079267 Iteration 2 RMS(Cart)= 0.00112785 RMS(Int)= 0.00005379 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75019 0.00000 0.14109 0.14109 3.05729 R2 2.91631 0.75003 0.00000 0.14110 0.14110 3.05742 R3 4.23299 -0.02631 0.00000 -0.02077 -0.02077 4.21221 R4 4.51645 -0.02649 0.00000 -0.02319 -0.02319 4.49325 R5 2.91628 0.75007 0.00000 0.14110 0.14110 3.05738 R6 2.91621 0.75018 0.00000 0.14109 0.14109 3.05730 R7 4.23299 -0.02632 0.00000 -0.02078 -0.02078 4.21220 R8 4.51645 -0.02648 0.00000 -0.02318 -0.02318 4.49326 A1 1.57082 0.05957 0.00000 0.04335 0.04337 1.61420 A2 1.99129 -0.01566 0.00000 -0.01111 -0.01112 1.98017 A3 1.99112 -0.01418 0.00000 -0.00997 -0.01000 1.98112 A4 1.99085 -0.01565 0.00000 -0.01110 -0.01111 1.97974 A5 1.99117 -0.01418 0.00000 -0.00997 -0.01000 1.98117 A6 1.91132 0.00507 0.00000 0.00269 0.00254 1.91386 A7 1.57083 0.05956 0.00000 0.04335 0.04337 1.61421 A8 1.99107 -0.01566 0.00000 -0.01111 -0.01112 1.97996 A9 1.99094 -0.01416 0.00000 -0.00996 -0.00999 1.98095 A10 1.99130 -0.01566 0.00000 -0.01111 -0.01112 1.98018 A11 1.99091 -0.01416 0.00000 -0.00996 -0.00999 1.98092 A12 1.91148 0.00506 0.00000 0.00268 0.00253 1.91401 A13 1.57077 -0.05958 0.00000 -0.04335 -0.04337 1.52740 A14 1.57076 -0.05956 0.00000 -0.04335 -0.04337 1.52738 D1 -0.00017 0.00038 0.00000 0.00026 0.00028 0.00010 D2 2.03373 0.00917 0.00000 0.00705 0.00696 2.04070 D3 -2.03440 -0.01037 0.00000 -0.00802 -0.00795 -2.04236 D4 0.00017 -0.00038 0.00000 -0.00026 -0.00028 -0.00010 D5 -2.03413 -0.00913 0.00000 -0.00701 -0.00693 -2.04106 D6 2.03436 0.01037 0.00000 0.00802 0.00795 2.04231 D7 0.00017 -0.00038 0.00000 -0.00026 -0.00028 -0.00010 D8 -2.03420 -0.00913 0.00000 -0.00702 -0.00694 -2.04113 D9 2.03408 0.01038 0.00000 0.00803 0.00796 2.04204 D10 -0.00017 0.00038 0.00000 0.00026 0.00028 0.00010 D11 2.03399 0.00915 0.00000 0.00703 0.00695 2.04095 D12 -2.03410 -0.01038 0.00000 -0.00803 -0.00796 -2.04207 Item Value Threshold Converged? Maximum Force 0.750190 0.000450 NO RMS Force 0.258406 0.000300 NO Maximum Displacement 0.103355 0.001800 NO RMS Displacement 0.039884 0.001200 NO Predicted change in Energy=-3.235685D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.472465 -1.213141 -0.589764 2 13 0 1.109915 0.369253 -0.589772 3 17 0 -0.507602 0.404326 -0.589830 4 17 0 1.145072 -1.248217 -0.589544 5 17 0 -1.378931 -2.120187 1.233436 6 17 0 2.016518 1.276658 1.233176 7 35 0 2.079344 1.338333 -2.532631 8 35 0 -1.442053 -2.182987 -2.532155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.237833 0.000000 3 Cl 1.617849 1.617897 0.000000 4 Cl 1.617917 1.617852 2.337141 0.000000 5 Cl 2.229006 3.964310 3.233679 3.233292 0.000000 6 Cl 3.964498 2.229002 3.233495 3.233685 4.802877 7 Br 4.098351 2.377732 3.367363 3.367297 6.172867 8 Br 2.377727 4.098698 3.367494 3.367602 3.766643 6 7 8 6 Cl 0.000000 7 Br 3.766835 0.000000 8 Br 6.173214 4.979953 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 1.118820 0.451187 0.000099 2 13 0 -1.119012 0.451209 -0.000014 3 17 0 -0.000120 0.451225 1.168605 4 17 0 -0.000084 0.451333 -1.168536 5 17 0 2.401192 2.274369 -0.000380 6 17 0 -2.401684 2.274175 0.000344 7 35 0 -2.489772 -1.491630 -0.000188 8 35 0 2.490181 -1.491223 0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6071570 0.3271118 0.2311535 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 1872.8812508627 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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 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) = -7468.66869601 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.537577711 -0.537769752 -0.001502623 2 13 0.537618225 0.537747760 -0.001530644 3 17 -0.582915542 0.582977641 0.000707424 4 17 0.582873946 -0.582969798 0.000903030 5 17 0.011334073 0.011353250 -0.018616957 6 17 -0.011342655 -0.011356704 -0.018620562 7 35 -0.010849584 -0.010845018 0.019332379 8 35 0.010859247 0.010862622 0.019327954 ------------------------------------------------------------------- Cartesian Forces: Max 0.582977641 RMS 0.323913194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.549868105 RMS 0.189071899 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 9.0225D-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)= 0.05918649 RMS(Int)= 0.02738355 Iteration 2 RMS(Cart)= 0.02526591 RMS(Int)= 0.00032063 Iteration 3 RMS(Cart)= 0.00007734 RMS(Int)= 0.00031695 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05729 0.54987 0.28218 0.00000 0.28218 3.33947 R2 3.05742 0.54973 0.28221 0.00000 0.28221 3.33963 R3 4.21221 -0.02446 -0.04155 0.00000 -0.04155 4.17066 R4 4.49325 -0.02465 -0.04638 0.00000 -0.04638 4.44687 R5 3.05738 0.54977 0.28220 0.00000 0.28220 3.33958 R6 3.05730 0.54986 0.28218 0.00000 0.28218 3.33948 R7 4.21220 -0.02447 -0.04157 0.00000 -0.04157 4.17064 R8 4.49326 -0.02464 -0.04637 0.00000 -0.04637 4.44689 A1 1.61420 0.02841 0.08675 0.00000 0.08685 1.70105 A2 1.98017 -0.00858 -0.02224 0.00000 -0.02231 1.95786 A3 1.98112 -0.00715 -0.02000 0.00000 -0.02017 1.96094 A4 1.97974 -0.00856 -0.02221 0.00000 -0.02228 1.95746 A5 1.98117 -0.00715 -0.02000 0.00000 -0.02017 1.96100 A6 1.91386 0.00459 0.00507 0.00000 0.00416 1.91802 A7 1.61421 0.02839 0.08675 0.00000 0.08685 1.70106 A8 1.97996 -0.00857 -0.02224 0.00000 -0.02230 1.95766 A9 1.98095 -0.00713 -0.01997 0.00000 -0.02014 1.96081 A10 1.98018 -0.00858 -0.02225 0.00000 -0.02231 1.95787 A11 1.98092 -0.00713 -0.01997 0.00000 -0.02014 1.96078 A12 1.91401 0.00458 0.00505 0.00000 0.00414 1.91815 A13 1.52740 -0.02841 -0.08675 0.00000 -0.08685 1.44054 A14 1.52738 -0.02839 -0.08675 0.00000 -0.08685 1.44053 D1 0.00010 0.00040 0.00055 0.00000 0.00062 0.00072 D2 2.04070 0.00293 0.01393 0.00000 0.01345 2.05414 D3 -2.04236 -0.00414 -0.01591 0.00000 -0.01550 -2.05786 D4 -0.00010 -0.00040 -0.00055 0.00000 -0.00062 -0.00072 D5 -2.04106 -0.00290 -0.01387 0.00000 -0.01339 -2.05445 D6 2.04231 0.00414 0.01591 0.00000 0.01550 2.05781 D7 -0.00010 -0.00040 -0.00055 0.00000 -0.00062 -0.00072 D8 -2.04113 -0.00290 -0.01388 0.00000 -0.01340 -2.05454 D9 2.04204 0.00415 0.01593 0.00000 0.01552 2.05756 D10 0.00010 0.00040 0.00055 0.00000 0.00062 0.00072 D11 2.04095 0.00292 0.01391 0.00000 0.01343 2.05438 D12 -2.04207 -0.00415 -0.01592 0.00000 -0.01552 -2.05758 Item Value Threshold Converged? Maximum Force 0.549868 0.000450 NO RMS Force 0.189072 0.000300 NO Maximum Displacement 0.213450 0.001800 NO RMS Displacement 0.079359 0.001200 NO Predicted change in Energy=-3.974090D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.505488 -1.246183 -0.591289 2 13 0 1.142939 0.402280 -0.591314 3 17 0 -0.620549 0.517239 -0.590828 4 17 0 1.258025 -1.361146 -0.590509 5 17 0 -1.398583 -2.139790 1.218347 6 17 0 2.036153 1.296263 1.218062 7 35 0 2.101454 1.360482 -2.515015 8 35 0 -1.464152 -2.205108 -2.514538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.331253 0.000000 3 Cl 1.767172 1.767232 0.000000 4 Cl 1.767256 1.767177 2.656571 0.000000 5 Cl 2.207019 4.024466 3.307303 3.306934 0.000000 6 Cl 4.024639 2.207007 3.307118 3.307300 4.858381 7 Br 4.158313 2.353195 3.438438 3.438365 6.200012 8 Br 2.353182 4.158628 3.438532 3.438663 3.734033 6 7 8 6 Cl 0.000000 7 Br 3.734201 0.000000 8 Br 6.200326 5.042517 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 1.165544 0.445706 0.000089 2 13 0 -1.165709 0.445740 -0.000016 3 17 0 -0.000097 0.446295 1.328312 4 17 0 -0.000082 0.446416 -1.328259 5 17 0 2.428979 2.255309 -0.000336 6 17 0 -2.429402 2.255149 0.000323 7 35 0 -2.521082 -1.477926 -0.000170 8 35 0 2.521435 -1.477578 0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5964818 0.3133666 0.2283457 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 1826.6558428525 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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.13346202 A.U. after 14 cycles NFock= 14 Conv=0.21D-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 -0.297639991 -0.297777819 -0.001649537 2 13 0.297668024 0.297758343 -0.001679369 3 17 -0.297511786 0.297548043 0.000921516 4 17 0.297482546 -0.297540164 0.001017129 5 17 0.010304407 0.010320675 -0.015306013 6 17 -0.010310602 -0.010322473 -0.015307399 7 35 -0.009828726 -0.009825123 0.016004763 8 35 0.009836128 0.009838517 0.015998910 ------------------------------------------------------------------- Cartesian Forces: Max 0.297777819 RMS 0.172046744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287622429 RMS 0.099028531 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)= 0.08602795 RMS(Int)= 0.09172372 Iteration 2 RMS(Cart)= 0.06180238 RMS(Int)= 0.02306329 Iteration 3 RMS(Cart)= 0.02125834 RMS(Int)= 0.00091995 Iteration 4 RMS(Cart)= 0.00000589 RMS(Int)= 0.00091994 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33947 0.28762 0.47448 0.00000 0.47448 3.81395 R2 3.33963 0.28753 0.47453 0.00000 0.47453 3.81416 R3 4.17066 -0.02090 -0.06987 0.00000 -0.06987 4.10080 R4 4.44687 -0.02109 -0.07800 0.00000 -0.07800 4.36887 R5 3.33958 0.28756 0.47452 0.00000 0.47452 3.81411 R6 3.33948 0.28762 0.47449 0.00000 0.47449 3.81397 R7 4.17064 -0.02090 -0.06989 0.00000 -0.06989 4.10075 R8 4.44689 -0.02109 -0.07797 0.00000 -0.07797 4.36893 A1 1.70105 -0.01235 0.14604 0.00000 0.14626 1.84731 A2 1.95786 0.00065 -0.03751 0.00000 -0.03771 1.92015 A3 1.96094 0.00209 -0.03392 0.00000 -0.03448 1.92647 A4 1.95746 0.00068 -0.03746 0.00000 -0.03765 1.91981 A5 1.96100 0.00209 -0.03391 0.00000 -0.03447 1.92654 A6 1.91802 0.00516 0.00700 0.00000 0.00433 1.92235 A7 1.70106 -0.01236 0.14604 0.00000 0.14626 1.84733 A8 1.95766 0.00067 -0.03749 0.00000 -0.03769 1.91997 A9 1.96081 0.00209 -0.03387 0.00000 -0.03443 1.92638 A10 1.95787 0.00066 -0.03751 0.00000 -0.03771 1.92015 A11 1.96078 0.00209 -0.03387 0.00000 -0.03443 1.92635 A12 1.91815 0.00515 0.00697 0.00000 0.00430 1.92245 A13 1.44054 0.01235 -0.14604 0.00000 -0.14626 1.29428 A14 1.44053 0.01236 -0.14604 0.00000 -0.14626 1.29426 D1 0.00072 0.00043 0.00105 0.00000 0.00126 0.00198 D2 2.05414 -0.00510 0.02261 0.00000 0.02125 2.07539 D3 -2.05786 0.00389 -0.02606 0.00000 -0.02491 -2.08277 D4 -0.00072 -0.00043 -0.00105 0.00000 -0.00126 -0.00198 D5 -2.05445 0.00511 -0.02252 0.00000 -0.02116 -2.07561 D6 2.05781 -0.00389 0.02606 0.00000 0.02491 2.08273 D7 -0.00072 -0.00043 -0.00105 0.00000 -0.00126 -0.00198 D8 -2.05454 0.00511 -0.02253 0.00000 -0.02117 -2.07571 D9 2.05756 -0.00388 0.02610 0.00000 0.02495 2.08251 D10 0.00072 0.00043 0.00105 0.00000 0.00126 0.00198 D11 2.05438 -0.00511 0.02258 0.00000 0.02121 2.07559 D12 -2.05758 0.00388 -0.02609 0.00000 -0.02494 -2.08252 Item Value Threshold Converged? Maximum Force 0.287622 0.000450 NO RMS Force 0.099029 0.000300 NO Maximum Displacement 0.376809 0.001800 NO RMS Displacement 0.133715 0.001200 NO Predicted change in Energy=-1.008103D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.541696 -1.282420 -0.593898 2 13 0 1.179150 0.438492 -0.593950 3 17 0 -0.819940 0.716565 -0.592185 4 17 0 1.457423 -1.560496 -0.591812 5 17 0 -1.414229 -2.155352 1.190980 6 17 0 2.051770 1.311825 1.190656 7 35 0 2.121080 1.380169 -2.483676 8 35 0 -1.483759 -2.224745 -2.483199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.433691 0.000000 3 Cl 2.018258 2.018338 0.000000 4 Cl 2.018368 2.018266 3.220465 0.000000 5 Cl 2.170048 4.079169 3.432311 3.431995 0.000000 6 Cl 4.079315 2.170022 3.432138 3.432298 4.902496 7 Br 4.213196 2.311937 3.559172 3.559088 6.204951 8 Br 2.311908 4.213452 3.559199 3.559372 3.675492 6 7 8 6 Cl 0.000000 7 Br 3.675621 0.000000 8 Br 6.205200 5.098066 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 1.216784 0.436068 0.000072 2 13 0 -1.216907 0.436118 -0.000018 3 17 0 -0.000055 0.437944 1.610247 4 17 0 -0.000087 0.438093 -1.610217 5 17 0 2.451088 2.220894 -0.000264 6 17 0 -2.451407 2.220776 0.000293 7 35 0 -2.548898 -1.453552 -0.000141 8 35 0 2.549168 -1.453289 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5728296 0.2960583 0.2269734 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 1766.9633680473 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= 6.73D-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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000009 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) = -7469.43656962 A.U. after 14 cycles NFock= 14 Conv=0.18D-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 -0.119723466 -0.119790356 -0.001514627 2 13 0.119736772 0.119777808 -0.001542456 3 17 -0.069396770 0.069411008 0.000860134 4 17 0.069382152 -0.069405784 0.000878658 5 17 0.009015878 0.009027836 -0.009094538 6 17 -0.009018082 -0.009026527 -0.009091709 7 35 -0.008518918 -0.008516798 0.009756666 8 35 0.008522434 0.008522812 0.009747871 ------------------------------------------------------------------- Cartesian Forces: Max 0.119790356 RMS 0.056865939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082743997 RMS 0.033602726 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)= 0.09857688 RMS(Int)= 0.09170277 Iteration 2 RMS(Cart)= 0.05887787 RMS(Int)= 0.02305320 Iteration 3 RMS(Cart)= 0.02037810 RMS(Int)= 0.00110741 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00110741 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81395 0.08274 0.47439 0.00000 0.47439 4.28834 R2 3.81416 0.08271 0.47444 0.00000 0.47444 4.28860 R3 4.10080 -0.01474 -0.06985 0.00000 -0.06985 4.03095 R4 4.36887 -0.01491 -0.07798 0.00000 -0.07798 4.29089 R5 3.81411 0.08272 0.47443 0.00000 0.47443 4.28853 R6 3.81397 0.08274 0.47440 0.00000 0.47440 4.28836 R7 4.10075 -0.01474 -0.06988 0.00000 -0.06988 4.03087 R8 4.36893 -0.01491 -0.07795 0.00000 -0.07795 4.29098 A1 1.84731 -0.04563 0.14623 0.00000 0.14637 1.99369 A2 1.92015 0.00805 -0.03770 0.00000 -0.03798 1.88218 A3 1.92647 0.00948 -0.03447 0.00000 -0.03526 1.89120 A4 1.91981 0.00807 -0.03764 0.00000 -0.03791 1.88191 A5 1.92654 0.00948 -0.03446 0.00000 -0.03525 1.89128 A6 1.92235 0.00885 0.00432 0.00000 0.00109 1.92343 A7 1.84733 -0.04563 0.14623 0.00000 0.14638 1.99370 A8 1.91997 0.00807 -0.03768 0.00000 -0.03795 1.88203 A9 1.92638 0.00948 -0.03443 0.00000 -0.03523 1.89115 A10 1.92015 0.00806 -0.03770 0.00000 -0.03797 1.88218 A11 1.92635 0.00948 -0.03442 0.00000 -0.03522 1.89113 A12 1.92245 0.00885 0.00430 0.00000 0.00106 1.92350 A13 1.29428 0.04563 -0.14623 0.00000 -0.14638 1.14790 A14 1.29426 0.04563 -0.14623 0.00000 -0.14638 1.14789 D1 0.00198 0.00040 0.00126 0.00000 0.00153 0.00352 D2 2.07539 -0.01189 0.02124 0.00000 0.01962 2.09501 D3 -2.08277 0.01079 -0.02491 0.00000 -0.02357 -2.10634 D4 -0.00198 -0.00040 -0.00126 0.00000 -0.00153 -0.00352 D5 -2.07561 0.01189 -0.02116 0.00000 -0.01955 -2.09517 D6 2.08273 -0.01079 0.02491 0.00000 0.02357 2.10630 D7 -0.00198 -0.00040 -0.00126 0.00000 -0.00153 -0.00352 D8 -2.07571 0.01189 -0.02117 0.00000 -0.01956 -2.09527 D9 2.08251 -0.01078 0.02494 0.00000 0.02361 2.10612 D10 0.00198 0.00040 0.00126 0.00000 0.00153 0.00352 D11 2.07559 -0.01189 0.02121 0.00000 0.01959 2.09518 D12 -2.08252 0.01078 -0.02494 0.00000 -0.02360 -2.10613 Item Value Threshold Converged? Maximum Force 0.082744 0.000450 NO RMS Force 0.033603 0.000300 NO Maximum Displacement 0.394913 0.001800 NO RMS Displacement 0.137260 0.001200 NO Predicted change in Energy=-7.649093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.552510 -1.293258 -0.596564 2 13 0 1.189966 0.449306 -0.596641 3 17 0 -1.028911 0.925463 -0.593178 4 17 0 1.666403 -1.769419 -0.592750 5 17 0 -1.406737 -2.147771 1.161319 6 17 0 2.044246 1.304244 1.160961 7 35 0 2.117366 1.376507 -2.450352 8 35 0 -1.480023 -2.221033 -2.449878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.464295 0.000000 3 Cl 2.269294 2.269395 0.000000 4 Cl 2.269431 2.269305 3.811444 0.000000 5 Cl 2.133085 4.071621 3.558902 3.558665 0.000000 6 Cl 4.071738 2.133044 3.558760 3.558886 4.881156 7 Br 4.206235 2.270687 3.681249 3.681155 6.154999 8 Br 2.270643 4.206428 3.681205 3.681423 3.612684 6 7 8 6 Cl 0.000000 7 Br 3.612776 0.000000 8 Br 6.155177 5.087583 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 1.232105 0.425938 0.000054 2 13 0 -1.232190 0.426000 -0.000017 3 17 0 -0.000004 0.429512 1.905727 4 17 0 -0.000103 0.429703 -1.905717 5 17 0 2.440466 2.183754 -0.000193 6 17 0 -2.440690 2.183670 0.000274 7 35 0 -2.543695 -1.427638 -0.000113 8 35 0 2.543888 -1.427450 0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5429708 0.2849061 0.2300718 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 1725.5817257403 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= 6.65D-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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000003 0.000008 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) = -7469.47882601 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.062718701 -0.062742750 -0.001143283 2 13 0.062723749 0.062737060 -0.001171978 3 17 0.013282568 -0.013275512 0.000628443 4 17 -0.013289060 0.013277976 0.000620964 5 17 0.007629553 0.007637261 -0.001698286 6 17 -0.007627736 -0.007632561 -0.001690704 7 35 -0.007096390 -0.007095724 0.002233441 8 35 0.007096016 0.007094250 0.002221404 ------------------------------------------------------------------- Cartesian Forces: Max 0.062742750 RMS 0.026535792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061567431 RMS 0.023816969 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 0.08945 0.10119 0.13133 0.14458 Eigenvalues --- 0.16556 0.17088 0.17278 0.18558 0.18823 Eigenvalues --- 0.21439 0.21440 0.21496 0.21497 0.27702 Eigenvalues --- 2.17121 2.72837 2.84103 RFO step: Lambda=-6.23087186D-02 EMin= 8.88201642D-02 Quartic linear search produced a step of -0.21545. Iteration 1 RMS(Cart)= 0.12822621 RMS(Int)= 0.00996887 Iteration 2 RMS(Cart)= 0.01216645 RMS(Int)= 0.00184292 Iteration 3 RMS(Cart)= 0.00008905 RMS(Int)= 0.00184197 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00184197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28834 0.01055 -0.10221 0.05170 -0.05051 4.23783 R2 4.28860 0.01054 -0.10222 0.05170 -0.05052 4.23808 R3 4.03095 -0.00751 0.01505 -0.04000 -0.02495 4.00600 R4 4.29089 -0.00761 0.01680 -0.05860 -0.04180 4.24909 R5 4.28853 0.01054 -0.10221 0.05170 -0.05052 4.23802 R6 4.28836 0.01055 -0.10221 0.05170 -0.05051 4.23785 R7 4.03087 -0.00751 0.01505 -0.03997 -0.02492 4.00595 R8 4.29098 -0.00762 0.01679 -0.05865 -0.04186 4.24912 A1 1.99369 -0.06156 -0.03154 -0.18747 -0.22042 1.77327 A2 1.88218 0.01160 0.00818 0.02893 0.03375 1.91592 A3 1.89120 0.01293 0.00760 0.03409 0.03872 1.92993 A4 1.88191 0.01162 0.00817 0.02900 0.03380 1.91570 A5 1.89128 0.01292 0.00760 0.03406 0.03869 1.92997 A6 1.92343 0.01404 -0.00023 0.06766 0.06379 1.98722 A7 1.99370 -0.06157 -0.03154 -0.18748 -0.22042 1.77328 A8 1.88203 0.01162 0.00818 0.02899 0.03380 1.91582 A9 1.89115 0.01292 0.00759 0.03406 0.03869 1.92984 A10 1.88218 0.01161 0.00818 0.02896 0.03377 1.91595 A11 1.89113 0.01292 0.00759 0.03408 0.03871 1.92984 A12 1.92350 0.01404 -0.00023 0.06764 0.06377 1.98728 A13 1.14790 0.06156 0.03154 0.18747 0.22042 1.36832 A14 1.14789 0.06157 0.03154 0.18747 0.22042 1.36830 D1 0.00352 0.00029 -0.00033 0.00101 0.00040 0.00391 D2 2.09501 -0.01558 -0.00423 -0.05993 -0.06405 2.03097 D3 -2.10634 0.01482 0.00508 0.05580 0.06106 -2.04528 D4 -0.00352 -0.00029 0.00033 -0.00101 -0.00040 -0.00391 D5 -2.09517 0.01558 0.00421 0.05993 0.06404 -2.03113 D6 2.10630 -0.01482 -0.00508 -0.05580 -0.06105 2.04524 D7 -0.00352 -0.00029 0.00033 -0.00101 -0.00040 -0.00391 D8 -2.09527 0.01558 0.00421 0.05994 0.06405 -2.03122 D9 2.10612 -0.01481 -0.00509 -0.05576 -0.06103 2.04509 D10 0.00352 0.00029 -0.00033 0.00101 0.00040 0.00391 D11 2.09518 -0.01559 -0.00422 -0.05994 -0.06406 2.03112 D12 -2.10613 0.01482 0.00509 0.05577 0.06104 -2.04509 Item Value Threshold Converged? Maximum Force 0.061567 0.000450 NO RMS Force 0.023817 0.000300 NO Maximum Displacement 0.247538 0.001800 NO RMS Displacement 0.138469 0.001200 NO Predicted change in Energy=-3.816577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.683480 -1.424250 -0.599312 2 13 0 1.320934 0.580292 -0.599420 3 17 0 -0.910255 0.806816 -0.595255 4 17 0 1.547742 -1.650779 -0.594880 5 17 0 -1.489301 -2.230291 1.188103 6 17 0 2.126822 1.386797 1.187727 7 35 0 2.200913 1.460097 -2.472252 8 35 0 -1.563576 -2.304644 -2.471794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.834760 0.000000 3 Cl 2.242565 2.242663 0.000000 4 Cl 2.242697 2.242575 3.475849 0.000000 5 Cl 2.119882 4.357986 3.569269 3.569102 0.000000 6 Cl 4.358129 2.119858 3.569208 3.569298 5.114653 7 Br 4.488550 2.248537 3.691782 3.691708 6.374546 8 Br 2.248522 4.488768 3.691803 3.691971 3.661405 6 7 8 6 Cl 0.000000 7 Br 3.661463 0.000000 8 Br 6.374784 5.323969 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 1.417335 0.427866 0.000053 2 13 0 -1.417425 0.427894 -0.000024 3 17 0 -0.000015 0.432117 1.737924 4 17 0 -0.000094 0.432240 -1.737925 5 17 0 2.557179 2.215226 -0.000166 6 17 0 -2.557473 2.215096 0.000214 7 35 0 -2.661870 -1.444878 -0.000085 8 35 0 2.662099 -1.444676 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579912 0.2666216 0.2124578 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 1704.5543806959 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= 6.74D-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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52285130 A.U. after 13 cycles NFock= 13 Conv=0.94D-09 -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 -0.030464495 -0.030487615 0.000929773 2 13 0.030469621 0.030482113 0.000910947 3 17 0.002037076 -0.002029528 0.000329723 4 17 -0.002044382 0.002031684 0.000326782 5 17 0.004928156 0.004933539 -0.001293019 6 17 -0.004928280 -0.004931625 -0.001288167 7 35 -0.003692212 -0.003692033 0.000044252 8 35 0.003694515 0.003693465 0.000039708 ------------------------------------------------------------------- Cartesian Forces: Max 0.030487615 RMS 0.012729146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023501293 RMS 0.009828175 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=-3.82D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5276D+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 0.09013 0.10117 0.12884 0.14456 Eigenvalues --- 0.16240 0.17088 0.17675 0.18337 0.19492 Eigenvalues --- 0.19807 0.19808 0.19882 0.19882 0.25814 Eigenvalues --- 2.37302 2.66236 2.84103 RFO step: Lambda=-2.97402952D-03 EMin= 8.88201645D-02 Quartic linear search produced a step of 1.15925. Iteration 1 RMS(Cart)= 0.11489790 RMS(Int)= 0.01928324 Iteration 2 RMS(Cart)= 0.03130601 RMS(Int)= 0.00587843 Iteration 3 RMS(Cart)= 0.00038825 RMS(Int)= 0.00586569 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00586569 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00586569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23783 0.00866 -0.05855 0.02031 -0.03824 4.19959 R2 4.23808 0.00864 -0.05857 0.02031 -0.03826 4.19983 R3 4.00600 -0.00484 -0.02892 -0.02390 -0.05282 3.95318 R4 4.24909 -0.00293 -0.04846 -0.01195 -0.06041 4.18868 R5 4.23802 0.00865 -0.05856 0.02031 -0.03825 4.19977 R6 4.23785 0.00866 -0.05856 0.02031 -0.03824 4.19961 R7 4.00595 -0.00484 -0.02889 -0.02389 -0.05277 3.95318 R8 4.24912 -0.00293 -0.04852 -0.01192 -0.06044 4.18868 A1 1.77327 -0.02350 -0.25552 0.00651 -0.25352 1.51975 A2 1.91592 0.00223 0.03912 -0.01984 0.00852 1.92444 A3 1.92993 0.00329 0.04489 -0.01454 0.02074 1.95067 A4 1.91570 0.00224 0.03918 -0.01980 0.00861 1.92431 A5 1.92997 0.00328 0.04485 -0.01456 0.02070 1.95067 A6 1.98722 0.00898 0.07395 0.05566 0.11945 2.10668 A7 1.77328 -0.02350 -0.25552 0.00651 -0.25352 1.51976 A8 1.91582 0.00224 0.03918 -0.01983 0.00857 1.92439 A9 1.92984 0.00329 0.04485 -0.01452 0.02075 1.95059 A10 1.91595 0.00223 0.03915 -0.01985 0.00853 1.92448 A11 1.92984 0.00329 0.04487 -0.01451 0.02077 1.95060 A12 1.98728 0.00897 0.07393 0.05564 0.11942 2.10669 A13 1.36832 0.02350 0.25552 -0.00651 0.25353 1.62184 A14 1.36830 0.02350 0.25552 -0.00651 0.25352 1.62183 D1 0.00391 0.00015 0.00046 -0.00073 -0.00142 0.00249 D2 2.03097 -0.00818 -0.07425 -0.02802 -0.09941 1.93156 D3 -2.04528 0.00741 0.07079 0.01875 0.08783 -1.95744 D4 -0.00391 -0.00015 -0.00046 0.00073 0.00142 -0.00249 D5 -2.03113 0.00819 0.07424 0.02805 0.09944 -1.93168 D6 2.04524 -0.00741 -0.07077 -0.01874 -0.08780 1.95744 D7 -0.00391 -0.00015 -0.00046 0.00073 0.00142 -0.00249 D8 -2.03122 0.00819 0.07425 0.02809 0.09948 -1.93174 D9 2.04509 -0.00740 -0.07075 -0.01868 -0.08773 1.95736 D10 0.00391 0.00015 0.00046 -0.00073 -0.00142 0.00249 D11 2.03112 -0.00819 -0.07426 -0.02807 -0.09947 1.93166 D12 -2.04509 0.00740 0.07076 0.01869 0.08775 -1.95734 Item Value Threshold Converged? Maximum Force 0.023501 0.000450 NO RMS Force 0.009828 0.000300 NO Maximum Displacement 0.276722 0.001800 NO RMS Displacement 0.140038 0.001200 NO Predicted change in Energy=-3.013369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.820416 -1.561218 -0.602597 2 13 0 1.457863 0.717243 -0.602789 3 17 0 -0.763830 0.660389 -0.600080 4 17 0 1.401308 -1.504374 -0.599774 5 17 0 -1.529070 -2.269953 1.233615 6 17 0 2.166575 1.426481 1.233209 7 35 0 2.257088 1.516347 -2.509559 8 35 0 -1.619719 -2.360877 -2.509108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.222101 0.000000 3 Cl 2.222329 2.222421 0.000000 4 Cl 2.222452 2.222338 3.061702 0.000000 5 Cl 2.091930 4.606244 3.540472 3.540416 0.000000 6 Cl 4.606370 2.091932 3.540497 3.540532 5.226990 7 Br 4.751730 2.216552 3.674877 3.674832 6.533178 8 Br 2.216556 4.751882 3.674913 3.675018 3.744924 6 7 8 6 Cl 0.000000 7 Br 3.744941 0.000000 8 Br 6.533379 5.482928 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 1.611021 0.432587 0.000048 2 13 0 -1.611079 0.432574 -0.000034 3 17 0 -0.000004 0.435320 1.530843 4 17 0 -0.000069 0.435373 -1.530859 5 17 0 2.613369 2.268745 -0.000096 6 17 0 -2.613621 2.268627 0.000120 7 35 0 -2.741374 -1.474135 -0.000037 8 35 0 2.741553 -1.473985 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5684725 0.2568113 0.1998245 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 1696.8977211659 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= 6.80D-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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 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) = -7469.53183658 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.008440399 -0.008459162 0.002049025 2 13 0.008446312 0.008456372 0.002045141 3 17 -0.020748762 0.020755654 -0.000138041 4 17 0.020742092 -0.020753816 -0.000133333 5 17 -0.000491255 -0.000489195 0.002507382 6 17 0.000488973 0.000488542 0.002505792 7 35 0.001537252 0.001537130 -0.004419130 8 35 -0.001534213 -0.001535526 -0.004416837 ------------------------------------------------------------------- Cartesian Forces: Max 0.020755654 RMS 0.009305753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015483694 RMS 0.006647213 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= -8.99D-03 DEPred=-3.01D-03 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 1.4270D+00 1.8414D+00 Trust test= 2.98D+00 RLast= 6.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09045 0.10088 0.11482 0.15614 Eigenvalues --- 0.16388 0.17088 0.17668 0.17668 0.17757 Eigenvalues --- 0.17757 0.17943 0.20317 0.20528 0.24980 Eigenvalues --- 2.54323 2.55196 2.84103 RFO step: Lambda=-4.77371441D-03 EMin= 8.88201645D-02 Quartic linear search produced a step of -0.30364. Iteration 1 RMS(Cart)= 0.04211524 RMS(Int)= 0.00143196 Iteration 2 RMS(Cart)= 0.00161449 RMS(Int)= 0.00106279 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00106279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19959 0.01548 0.01161 0.07927 0.09088 4.29047 R2 4.19983 0.01547 0.01162 0.07927 0.09089 4.29072 R3 3.95318 0.00253 0.01604 -0.00791 0.00813 3.96131 R4 4.18868 0.00491 0.01834 0.02015 0.03849 4.22717 R5 4.19977 0.01547 0.01161 0.07927 0.09089 4.29066 R6 4.19961 0.01548 0.01161 0.07927 0.09088 4.29049 R7 3.95318 0.00253 0.01602 -0.00790 0.00812 3.96130 R8 4.18868 0.00491 0.01835 0.02016 0.03851 4.22719 A1 1.51975 0.01029 0.07698 -0.00847 0.06947 1.58922 A2 1.92444 -0.00227 -0.00259 -0.00990 -0.01053 1.91391 A3 1.95067 -0.00225 -0.00630 -0.00689 -0.01148 1.93919 A4 1.92431 -0.00227 -0.00261 -0.00986 -0.01052 1.91379 A5 1.95067 -0.00225 -0.00629 -0.00690 -0.01149 1.93919 A6 2.10668 0.00113 -0.03627 0.02942 -0.00578 2.10090 A7 1.51976 0.01029 0.07698 -0.00847 0.06947 1.58923 A8 1.92439 -0.00227 -0.00260 -0.00989 -0.01053 1.91386 A9 1.95059 -0.00225 -0.00630 -0.00687 -0.01147 1.93911 A10 1.92448 -0.00228 -0.00259 -0.00991 -0.01054 1.91394 A11 1.95060 -0.00225 -0.00631 -0.00686 -0.01147 1.93913 A12 2.10669 0.00113 -0.03626 0.02941 -0.00578 2.10091 A13 1.62184 -0.01029 -0.07698 0.00848 -0.06947 1.55238 A14 1.62183 -0.01029 -0.07698 0.00848 -0.06947 1.55236 D1 0.00249 -0.00004 0.00043 -0.00096 -0.00029 0.00220 D2 1.93156 0.00120 0.03018 -0.01551 0.01375 1.94531 D3 -1.95744 -0.00159 -0.02667 0.01073 -0.01525 -1.97270 D4 -0.00249 0.00004 -0.00043 0.00096 0.00029 -0.00220 D5 -1.93168 -0.00120 -0.03019 0.01555 -0.01373 -1.94541 D6 1.95744 0.00159 0.02666 -0.01072 0.01526 1.97270 D7 -0.00249 0.00004 -0.00043 0.00096 0.00029 -0.00220 D8 -1.93174 -0.00119 -0.03021 0.01556 -0.01373 -1.94546 D9 1.95736 0.00159 0.02664 -0.01069 0.01527 1.97263 D10 0.00249 -0.00004 0.00043 -0.00096 -0.00029 0.00220 D11 1.93166 0.00120 0.03020 -0.01554 0.01374 1.94539 D12 -1.95734 -0.00159 -0.02664 0.01070 -0.01526 -1.97261 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.006647 0.000300 NO Maximum Displacement 0.119400 0.001800 NO RMS Displacement 0.042875 0.001200 NO Predicted change in Energy=-4.779527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.805962 -1.546767 -0.599300 2 13 0 1.443408 0.702789 -0.599498 3 17 0 -0.827013 0.723556 -0.597061 4 17 0 1.464491 -1.567543 -0.596742 5 17 0 -1.519577 -2.260435 1.237988 6 17 0 2.157067 1.416955 1.237574 7 35 0 2.254193 1.513464 -2.520253 8 35 0 -1.616809 -2.357981 -2.519791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.181221 0.000000 3 Cl 2.270421 2.270517 0.000000 4 Cl 2.270549 2.270431 3.240389 0.000000 5 Cl 2.096234 4.575624 3.570889 3.570854 0.000000 6 Cl 4.575729 2.096229 3.570913 3.570939 5.200087 7 Br 4.734935 2.236932 3.717048 3.717004 6.527482 8 Br 2.236924 4.735057 3.717061 3.717166 3.760302 6 7 8 6 Cl 0.000000 7 Br 3.760320 0.000000 8 Br 6.527640 5.474736 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 1.590588 0.438382 0.000044 2 13 0 -1.590633 0.438381 -0.000034 3 17 0 0.000006 0.440854 1.620185 4 17 0 -0.000067 0.440904 -1.620204 5 17 0 2.599943 2.275608 -0.000079 6 17 0 -2.600144 2.275515 0.000106 7 35 0 -2.737296 -1.482303 -0.000028 8 35 0 2.737440 -1.482180 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5521438 0.2558089 0.2002502 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 1682.8988265773 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= 6.80D-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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53694369 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.006008510 -0.006023506 -0.001597931 2 13 0.006013730 0.006020573 -0.001605829 3 17 -0.004117979 0.004124638 -0.000353429 4 17 0.004112414 -0.004122802 -0.000353249 5 17 0.000480176 0.000481836 0.001034192 6 17 -0.000481236 -0.000481908 0.001034952 7 35 -0.001201653 -0.001201454 0.000921541 8 35 0.001203058 0.001202623 0.000919752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023506 RMS 0.003086275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004230416 RMS 0.001677251 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= -5.11D-03 DEPred=-4.78D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.4000D+00 7.2352D-01 Trust test= 1.07D+00 RLast= 2.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08904 0.09890 0.10447 0.14086 Eigenvalues --- 0.15908 0.17088 0.17260 0.18223 0.18223 Eigenvalues --- 0.18318 0.18319 0.19896 0.20279 0.24866 Eigenvalues --- 2.51696 2.59545 2.84104 RFO step: Lambda=-7.81948372D-04 EMin= 8.88201605D-02 Quartic linear search produced a step of 0.18618. Iteration 1 RMS(Cart)= 0.01245801 RMS(Int)= 0.00009028 Iteration 2 RMS(Cart)= 0.00009433 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29047 0.00423 0.01692 0.02735 0.04427 4.33474 R2 4.29072 0.00422 0.01692 0.02735 0.04427 4.33498 R3 3.96131 0.00058 0.00151 -0.00114 0.00038 3.96169 R4 4.22717 -0.00166 0.00717 -0.02999 -0.02283 4.20435 R5 4.29066 0.00422 0.01692 0.02735 0.04427 4.33493 R6 4.29049 0.00423 0.01692 0.02735 0.04427 4.33476 R7 3.96130 0.00058 0.00151 -0.00113 0.00038 3.96168 R8 4.22719 -0.00166 0.00717 -0.03001 -0.02284 4.20435 A1 1.58922 -0.00025 0.01293 -0.01514 -0.00223 1.58699 A2 1.91391 -0.00054 -0.00196 -0.00428 -0.00629 1.90762 A3 1.93919 -0.00069 -0.00214 -0.00448 -0.00667 1.93252 A4 1.91379 -0.00054 -0.00196 -0.00425 -0.00625 1.90754 A5 1.93919 -0.00069 -0.00214 -0.00449 -0.00668 1.93251 A6 2.10090 0.00204 -0.00108 0.02234 0.02121 2.12211 A7 1.58923 -0.00025 0.01293 -0.01514 -0.00223 1.58700 A8 1.91386 -0.00054 -0.00196 -0.00427 -0.00628 1.90758 A9 1.93911 -0.00069 -0.00214 -0.00447 -0.00666 1.93246 A10 1.91394 -0.00054 -0.00196 -0.00428 -0.00630 1.90765 A11 1.93913 -0.00069 -0.00214 -0.00446 -0.00665 1.93249 A12 2.10091 0.00204 -0.00108 0.02233 0.02120 2.12211 A13 1.55238 0.00025 -0.01293 0.01514 0.00223 1.55461 A14 1.55236 0.00025 -0.01293 0.01515 0.00223 1.55459 D1 0.00220 -0.00022 -0.00005 -0.00247 -0.00252 -0.00032 D2 1.94531 -0.00098 0.00256 -0.01363 -0.01106 1.93424 D3 -1.97270 0.00076 -0.00284 0.00972 0.00687 -1.96582 D4 -0.00220 0.00022 0.00005 0.00247 0.00252 0.00032 D5 -1.94541 0.00099 -0.00256 0.01365 0.01109 -1.93432 D6 1.97270 -0.00076 0.00284 -0.00971 -0.00686 1.96584 D7 -0.00220 0.00022 0.00005 0.00247 0.00252 0.00032 D8 -1.94546 0.00099 -0.00256 0.01367 0.01110 -1.93436 D9 1.97263 -0.00076 0.00284 -0.00968 -0.00683 1.96579 D10 0.00220 -0.00022 -0.00005 -0.00247 -0.00252 -0.00032 D11 1.94539 -0.00099 0.00256 -0.01365 -0.01109 1.93430 D12 -1.97261 0.00076 -0.00284 0.00969 0.00684 -1.96577 Item Value Threshold Converged? Maximum Force 0.004230 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.024380 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-4.861865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.818854 -1.559668 -0.601604 2 13 0 1.456300 0.715684 -0.601833 3 17 0 -0.837571 0.734104 -0.602244 4 17 0 1.475047 -1.578097 -0.601933 5 17 0 -1.516909 -2.257722 1.247849 6 17 0 2.154380 1.414236 1.247418 7 35 0 2.250258 1.509557 -2.522599 8 35 0 -1.612851 -2.354056 -2.522138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.217694 0.000000 3 Cl 2.293848 2.293944 0.000000 4 Cl 2.293975 2.293858 3.270240 0.000000 5 Cl 2.096434 4.593739 3.582648 3.582650 0.000000 6 Cl 4.593812 2.096430 3.582681 3.582687 5.192460 7 Br 4.746558 2.224848 3.718034 3.717999 6.526884 8 Br 2.224844 4.746637 3.718035 3.718119 3.772437 6 7 8 6 Cl 0.000000 7 Br 3.772441 0.000000 8 Br 6.526991 5.463618 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 1.608834 0.436466 0.000043 2 13 0 -1.608860 0.436462 -0.000037 3 17 0 0.000015 0.436078 1.635109 4 17 0 -0.000057 0.436110 -1.635131 5 17 0 2.596160 2.285851 -0.000048 6 17 0 -2.596299 2.285782 0.000070 7 35 0 -2.731760 -1.484227 -0.000009 8 35 0 2.731858 -1.484145 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5478388 0.2557621 0.2001901 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 1679.8568689129 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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000004 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) = -7469.53750318 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.000789066 -0.000800487 0.001291963 2 13 0.000793509 0.000798674 0.001287631 3 17 -0.000205791 0.000212013 -0.000217666 4 17 0.000200876 -0.000210360 -0.000218176 5 17 0.000345456 0.000346295 0.000460592 6 17 -0.000346057 -0.000346451 0.000461501 7 35 0.000217150 0.000217222 -0.001532787 8 35 -0.000216077 -0.000216906 -0.001533059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533059 RMS 0.000704655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478293 RMS 0.000583839 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= -5.59D-04 DEPred=-4.86D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.4000D+00 3.1237D-01 Trust test= 1.15D+00 RLast= 1.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06640 0.08882 0.10205 0.11248 0.13467 Eigenvalues --- 0.15984 0.17088 0.17178 0.18182 0.18182 Eigenvalues --- 0.18273 0.18273 0.19972 0.20326 0.25265 Eigenvalues --- 2.52621 2.59900 2.84104 RFO step: Lambda=-1.24370828D-04 EMin= 6.64031309D-02 Quartic linear search produced a step of 0.13719. Iteration 1 RMS(Cart)= 0.00841190 RMS(Int)= 0.00003776 Iteration 2 RMS(Cart)= 0.00003209 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33474 0.00044 0.00607 0.00541 0.01148 4.34623 R2 4.33498 0.00043 0.00607 0.00541 0.01148 4.34646 R3 3.96169 0.00018 0.00005 0.00025 0.00031 3.96199 R4 4.20435 0.00148 -0.00313 0.01829 0.01516 4.21950 R5 4.33493 0.00043 0.00607 0.00541 0.01148 4.34641 R6 4.33476 0.00044 0.00607 0.00541 0.01148 4.34625 R7 3.96168 0.00018 0.00005 0.00026 0.00031 3.96199 R8 4.20435 0.00148 -0.00313 0.01829 0.01516 4.21951 A1 1.58699 -0.00043 -0.00031 -0.00592 -0.00624 1.58075 A2 1.90762 -0.00030 -0.00086 -0.00221 -0.00309 1.90453 A3 1.93252 -0.00028 -0.00091 -0.00192 -0.00285 1.92967 A4 1.90754 -0.00030 -0.00086 -0.00219 -0.00307 1.90446 A5 1.93251 -0.00028 -0.00092 -0.00193 -0.00287 1.92964 A6 2.12211 0.00113 0.00291 0.00969 0.01260 2.13471 A7 1.58700 -0.00043 -0.00031 -0.00592 -0.00624 1.58076 A8 1.90758 -0.00030 -0.00086 -0.00221 -0.00309 1.90449 A9 1.93246 -0.00028 -0.00091 -0.00191 -0.00285 1.92961 A10 1.90765 -0.00030 -0.00086 -0.00222 -0.00310 1.90455 A11 1.93249 -0.00028 -0.00091 -0.00191 -0.00284 1.92964 A12 2.12211 0.00113 0.00291 0.00969 0.01260 2.13471 A13 1.55461 0.00043 0.00031 0.00592 0.00623 1.56084 A14 1.55459 0.00043 0.00031 0.00592 0.00624 1.56082 D1 -0.00032 -0.00013 -0.00035 -0.00165 -0.00199 -0.00232 D2 1.93424 -0.00066 -0.00152 -0.00658 -0.00808 1.92616 D3 -1.96582 0.00040 0.00094 0.00324 0.00417 -1.96166 D4 0.00032 0.00013 0.00035 0.00165 0.00199 0.00232 D5 -1.93432 0.00066 0.00152 0.00659 0.00810 -1.92622 D6 1.96584 -0.00040 -0.00094 -0.00323 -0.00416 1.96168 D7 0.00032 0.00013 0.00035 0.00165 0.00199 0.00232 D8 -1.93436 0.00066 0.00152 0.00660 0.00811 -1.92625 D9 1.96579 -0.00040 -0.00094 -0.00322 -0.00414 1.96165 D10 -0.00032 -0.00013 -0.00035 -0.00165 -0.00199 -0.00232 D11 1.93430 -0.00066 -0.00152 -0.00660 -0.00810 1.92620 D12 -1.96577 0.00040 0.00094 0.00322 0.00414 -1.96162 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.020065 0.001800 NO RMS Displacement 0.008403 0.001200 NO Predicted change in Energy=-6.946589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.825475 -1.566292 -0.599884 2 13 0 1.462919 0.722306 -0.600134 3 17 0 -0.837072 0.733602 -0.602824 4 17 0 1.474545 -1.577597 -0.602520 5 17 0 -1.513394 -2.254181 1.257342 6 17 0 2.150852 1.410687 1.256903 7 35 0 2.253176 1.512492 -2.533217 8 35 0 -1.615751 -2.356979 -2.532749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.236422 0.000000 3 Cl 2.299925 2.300020 0.000000 4 Cl 2.300049 2.299934 3.268824 0.000000 5 Cl 2.096596 4.600883 3.583919 3.583941 0.000000 6 Cl 4.600933 2.096594 3.583952 3.583948 5.182466 7 Br 4.763903 2.232870 3.725951 3.725923 6.537829 8 Br 2.232865 4.763949 3.725942 3.726009 3.792866 6 7 8 6 Cl 0.000000 7 Br 3.792868 0.000000 8 Br 6.537894 5.471873 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 1.618205 0.440588 0.000044 2 13 0 -1.618217 0.440586 -0.000039 3 17 0 0.000020 0.437915 1.634401 4 17 0 -0.000047 0.437933 -1.634423 5 17 0 2.591189 2.297740 -0.000030 6 17 0 -2.591276 2.297697 0.000047 7 35 0 -2.735906 -1.492412 0.000001 8 35 0 2.735967 -1.492362 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432451 0.2553462 0.1992946 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 1675.9811739584 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= 6.80D-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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000004 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) = -7469.53755384 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000124582 -0.000135392 -0.000553444 2 13 0.000129081 0.000133623 -0.000556631 3 17 0.000329443 -0.000323379 -0.000304573 4 17 -0.000333938 0.000325003 -0.000304965 5 17 0.000182901 0.000183311 -0.000027408 6 17 -0.000183320 -0.000183576 -0.000026874 7 35 -0.000509284 -0.000509147 0.000887401 8 35 0.000509701 0.000509557 0.000886493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887401 RMS 0.000410678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128685 RMS 0.000364039 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= -5.07D-05 DEPred=-6.95D-05 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.4000D+00 1.3001D-01 Trust test= 7.29D-01 RLast= 4.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05787 0.08882 0.10404 0.13250 0.15084 Eigenvalues --- 0.16061 0.17088 0.17287 0.18119 0.18119 Eigenvalues --- 0.18208 0.18208 0.20193 0.20370 0.25837 Eigenvalues --- 2.53234 2.59741 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.02363127D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78711 0.21289 Iteration 1 RMS(Cart)= 0.00271196 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34623 -0.00044 -0.00244 0.00098 -0.00147 4.34476 R2 4.34646 -0.00045 -0.00244 0.00097 -0.00147 4.34499 R3 3.96199 -0.00014 -0.00006 -0.00043 -0.00049 3.96150 R4 4.21950 -0.00113 -0.00323 -0.00382 -0.00705 4.21246 R5 4.34641 -0.00045 -0.00244 0.00097 -0.00147 4.34494 R6 4.34625 -0.00044 -0.00244 0.00097 -0.00147 4.34478 R7 3.96199 -0.00014 -0.00007 -0.00043 -0.00049 3.96149 R8 4.21951 -0.00113 -0.00323 -0.00382 -0.00705 4.21246 A1 1.58075 0.00023 0.00133 -0.00100 0.00033 1.58108 A2 1.90453 -0.00010 0.00066 -0.00104 -0.00037 1.90416 A3 1.92967 -0.00025 0.00061 -0.00153 -0.00092 1.92875 A4 1.90446 -0.00010 0.00065 -0.00103 -0.00037 1.90409 A5 1.92964 -0.00025 0.00061 -0.00154 -0.00092 1.92872 A6 2.13471 0.00039 -0.00268 0.00448 0.00180 2.13651 A7 1.58076 0.00023 0.00133 -0.00100 0.00033 1.58109 A8 1.90449 -0.00010 0.00066 -0.00104 -0.00038 1.90412 A9 1.92961 -0.00025 0.00061 -0.00153 -0.00092 1.92869 A10 1.90455 -0.00010 0.00066 -0.00104 -0.00038 1.90417 A11 1.92964 -0.00025 0.00060 -0.00152 -0.00092 1.92873 A12 2.13471 0.00039 -0.00268 0.00448 0.00180 2.13651 A13 1.56084 -0.00024 -0.00133 0.00100 -0.00033 1.56051 A14 1.56082 -0.00023 -0.00133 0.00100 -0.00033 1.56049 D1 -0.00232 -0.00018 0.00042 -0.00172 -0.00130 -0.00361 D2 1.92616 -0.00021 0.00172 -0.00334 -0.00162 1.92454 D3 -1.96166 0.00003 -0.00089 0.00060 -0.00028 -1.96194 D4 0.00232 0.00018 -0.00042 0.00172 0.00130 0.00361 D5 -1.92622 0.00021 -0.00172 0.00335 0.00163 -1.92460 D6 1.96168 -0.00003 0.00089 -0.00059 0.00029 1.96197 D7 0.00232 0.00018 -0.00042 0.00172 0.00130 0.00361 D8 -1.92625 0.00021 -0.00173 0.00335 0.00163 -1.92462 D9 1.96165 -0.00003 0.00088 -0.00059 0.00029 1.96195 D10 -0.00232 -0.00018 0.00042 -0.00172 -0.00130 -0.00361 D11 1.92620 -0.00021 0.00172 -0.00335 -0.00163 1.92457 D12 -1.96162 0.00003 -0.00088 0.00059 -0.00029 -1.96192 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.004749 0.001800 NO RMS Displacement 0.002712 0.001200 NO Predicted change in Energy=-1.187154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.824896 -1.565713 -0.600489 2 13 0 1.462339 0.721727 -0.600745 3 17 0 -0.836868 0.733399 -0.604923 4 17 0 1.474341 -1.577394 -0.604621 5 17 0 -1.510891 -2.251671 1.257868 6 17 0 2.148344 1.408174 1.257426 7 35 0 2.250741 1.510061 -2.531035 8 35 0 -1.613310 -2.354545 -2.530565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.234784 0.000000 3 Cl 2.299147 2.299241 0.000000 4 Cl 2.299270 2.299156 3.268249 0.000000 5 Cl 2.096334 4.597351 3.582589 3.582614 0.000000 6 Cl 4.597391 2.096333 3.582619 3.582613 5.175371 7 Br 4.758880 2.229140 3.721080 3.721055 6.531178 8 Br 2.229136 4.758916 3.721070 3.721131 3.791214 6 7 8 6 Cl 0.000000 7 Br 3.791213 0.000000 8 Br 6.531231 5.464986 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 1.617387 0.439472 0.000044 2 13 0 -1.617397 0.439469 -0.000040 3 17 0 0.000020 0.435308 1.634114 4 17 0 -0.000043 0.435322 -1.634136 5 17 0 2.587650 2.297752 -0.000025 6 17 0 -2.587721 2.297716 0.000041 7 35 0 -2.732468 -1.490733 0.000004 8 35 0 2.732518 -1.490692 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5438640 0.2559236 0.1997194 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 1677.4592747926 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= 6.80D-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\Isomer3.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) = -7469.53756854 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000193623 0.000183070 0.000226700 2 13 -0.000189260 -0.000184682 0.000224409 3 17 0.000178774 -0.000172791 -0.000238803 4 17 -0.000183188 0.000174368 -0.000239085 5 17 0.000119309 0.000119665 0.000067200 6 17 -0.000119660 -0.000119854 0.000067627 7 35 -0.000064647 -0.000064570 -0.000053808 8 35 0.000065049 0.000064794 -0.000054240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239085 RMS 0.000154326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284637 RMS 0.000169625 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= -1.47D-05 DEPred=-1.19D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.5113D-02 Trust test= 1.24D+00 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05232 0.08882 0.09138 0.12970 0.16064 Eigenvalues --- 0.16299 0.17088 0.17699 0.18120 0.18121 Eigenvalues --- 0.18208 0.18208 0.19336 0.20372 0.21982 Eigenvalues --- 2.53216 2.59741 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.83929584D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44547 -0.38071 -0.06476 Iteration 1 RMS(Cart)= 0.00357305 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34476 -0.00027 0.00009 -0.00176 -0.00167 4.34308 R2 4.34499 -0.00028 0.00009 -0.00177 -0.00168 4.34331 R3 3.96150 -0.00002 -0.00020 0.00012 -0.00008 3.96141 R4 4.21246 0.00000 -0.00216 0.00095 -0.00121 4.21125 R5 4.34494 -0.00028 0.00009 -0.00177 -0.00168 4.34326 R6 4.34478 -0.00027 0.00009 -0.00176 -0.00168 4.34310 R7 3.96149 -0.00002 -0.00020 0.00012 -0.00008 3.96141 R8 4.21246 0.00000 -0.00216 0.00095 -0.00121 4.21126 A1 1.58108 0.00019 -0.00026 0.00099 0.00073 1.58181 A2 1.90416 -0.00010 -0.00037 -0.00044 -0.00081 1.90335 A3 1.92875 -0.00016 -0.00059 -0.00082 -0.00142 1.92733 A4 1.90409 -0.00010 -0.00036 -0.00043 -0.00080 1.90330 A5 1.92872 -0.00016 -0.00060 -0.00083 -0.00142 1.92729 A6 2.13651 0.00028 0.00162 0.00138 0.00299 2.13950 A7 1.58109 0.00019 -0.00026 0.00099 0.00073 1.58182 A8 1.90412 -0.00010 -0.00037 -0.00044 -0.00081 1.90331 A9 1.92869 -0.00016 -0.00059 -0.00082 -0.00141 1.92728 A10 1.90417 -0.00010 -0.00037 -0.00044 -0.00081 1.90336 A11 1.92873 -0.00016 -0.00059 -0.00082 -0.00141 1.92732 A12 2.13651 0.00028 0.00162 0.00138 0.00299 2.13950 A13 1.56051 -0.00019 0.00026 -0.00100 -0.00074 1.55977 A14 1.56049 -0.00019 0.00026 -0.00100 -0.00074 1.55975 D1 -0.00361 -0.00014 -0.00071 -0.00171 -0.00242 -0.00603 D2 1.92454 -0.00019 -0.00125 -0.00187 -0.00311 1.92143 D3 -1.96194 -0.00002 0.00014 -0.00109 -0.00095 -1.96289 D4 0.00361 0.00014 0.00071 0.00171 0.00242 0.00603 D5 -1.92460 0.00019 0.00125 0.00187 0.00312 -1.92148 D6 1.96197 0.00003 -0.00014 0.00109 0.00095 1.96292 D7 0.00361 0.00014 0.00071 0.00171 0.00242 0.00603 D8 -1.92462 0.00019 0.00125 0.00188 0.00313 -1.92149 D9 1.96195 0.00003 -0.00014 0.00110 0.00096 1.96291 D10 -0.00361 -0.00014 -0.00071 -0.00171 -0.00242 -0.00603 D11 1.92457 -0.00019 -0.00125 -0.00188 -0.00313 1.92145 D12 -1.96192 -0.00003 0.00014 -0.00110 -0.00096 -1.96288 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.008526 0.001800 NO RMS Displacement 0.003574 0.001200 NO Predicted change in Energy=-4.409238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.824026 -1.564844 -0.600516 2 13 0 1.461469 0.720858 -0.600783 3 17 0 -0.836839 0.733370 -0.607733 4 17 0 1.474309 -1.577366 -0.607434 5 17 0 -1.506397 -2.247166 1.260462 6 17 0 2.143843 1.403662 1.260016 7 35 0 2.249316 1.508645 -2.530784 8 35 0 -1.611876 -2.353122 -2.530312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.232324 0.000000 3 Cl 2.298261 2.298353 0.000000 4 Cl 2.298380 2.298269 3.268166 0.000000 5 Cl 2.096290 4.591473 3.580790 3.580821 0.000000 6 Cl 4.591498 2.096290 3.580816 3.580806 5.162635 7 Br 4.755807 2.228501 3.718001 3.717980 6.525722 8 Br 2.228499 4.755827 3.717987 3.718037 3.793722 6 7 8 6 Cl 0.000000 7 Br 3.793720 0.000000 8 Br 6.525753 5.460957 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 1.616160 0.439382 0.000045 2 13 0 -1.616164 0.439380 -0.000041 3 17 0 0.000020 0.432443 1.634073 4 17 0 -0.000037 0.432451 -1.634093 5 17 0 2.581297 2.300281 -0.000017 6 17 0 -2.581338 2.300258 0.000029 7 35 0 -2.730464 -1.490530 0.000009 8 35 0 2.730493 -1.490506 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5435504 0.2564774 0.2000125 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 1678.2529289921 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\Isomer3.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) = -7469.53757539 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000192188 0.000181902 0.000332706 2 13 -0.000188025 -0.000183433 0.000331544 3 17 0.000043405 -0.000037552 -0.000196079 4 17 -0.000047605 0.000039044 -0.000196198 5 17 0.000053529 0.000053761 0.000040542 6 17 -0.000053743 -0.000053866 0.000040788 7 35 0.000075001 0.000075029 -0.000176601 8 35 -0.000074751 -0.000074885 -0.000176702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332706 RMS 0.000150469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205985 RMS 0.000104784 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= -6.85D-06 DEPred=-4.41D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 2.4000D+00 3.1600D-02 Trust test= 1.55D+00 RLast= 1.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02881 0.07792 0.08882 0.13421 0.16067 Eigenvalues --- 0.17048 0.17088 0.17249 0.18124 0.18124 Eigenvalues --- 0.18209 0.18209 0.20373 0.20375 0.22484 Eigenvalues --- 2.53186 2.59756 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.57263505D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47070 -1.89617 0.40183 0.02365 Iteration 1 RMS(Cart)= 0.00555914 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34308 -0.00010 -0.00211 0.00039 -0.00172 4.34136 R2 4.34331 -0.00011 -0.00212 0.00038 -0.00174 4.34157 R3 3.96141 0.00000 0.00008 -0.00015 -0.00007 3.96134 R4 4.21125 0.00021 0.00087 -0.00004 0.00083 4.21208 R5 4.34326 -0.00010 -0.00211 0.00038 -0.00173 4.34153 R6 4.34310 -0.00010 -0.00211 0.00039 -0.00172 4.34138 R7 3.96141 0.00000 0.00008 -0.00015 -0.00007 3.96134 R8 4.21126 0.00021 0.00086 -0.00003 0.00083 4.21209 A1 1.58181 0.00012 0.00108 0.00042 0.00149 1.58330 A2 1.90335 -0.00005 -0.00095 -0.00010 -0.00105 1.90230 A3 1.92733 -0.00005 -0.00163 -0.00007 -0.00169 1.92564 A4 1.90330 -0.00005 -0.00095 -0.00009 -0.00104 1.90226 A5 1.92729 -0.00005 -0.00163 -0.00007 -0.00170 1.92559 A6 2.13950 0.00008 0.00334 0.00002 0.00336 2.14287 A7 1.58182 0.00012 0.00108 0.00042 0.00149 1.58331 A8 1.90331 -0.00005 -0.00096 -0.00010 -0.00105 1.90226 A9 1.92728 -0.00005 -0.00162 -0.00007 -0.00169 1.92559 A10 1.90336 -0.00005 -0.00096 -0.00010 -0.00106 1.90230 A11 1.92732 -0.00005 -0.00162 -0.00007 -0.00168 1.92563 A12 2.13950 0.00008 0.00334 0.00002 0.00336 2.14286 A13 1.55977 -0.00012 -0.00110 -0.00043 -0.00153 1.55824 A14 1.55975 -0.00012 -0.00110 -0.00043 -0.00153 1.55822 D1 -0.00603 -0.00011 -0.00296 -0.00146 -0.00442 -0.01045 D2 1.92143 -0.00012 -0.00370 -0.00142 -0.00512 1.91631 D3 -1.96289 -0.00010 -0.00137 -0.00154 -0.00291 -1.96580 D4 0.00603 0.00011 0.00296 0.00146 0.00442 0.01045 D5 -1.92148 0.00013 0.00371 0.00142 0.00513 -1.91635 D6 1.96292 0.00010 0.00138 0.00154 0.00292 1.96584 D7 0.00603 0.00011 0.00296 0.00146 0.00442 0.01045 D8 -1.92149 0.00013 0.00372 0.00142 0.00514 -1.91635 D9 1.96291 0.00010 0.00139 0.00154 0.00293 1.96584 D10 -0.00603 -0.00011 -0.00296 -0.00146 -0.00442 -0.01045 D11 1.92145 -0.00013 -0.00371 -0.00142 -0.00513 1.91631 D12 -1.96288 -0.00010 -0.00139 -0.00154 -0.00293 -1.96581 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.013388 0.001800 NO RMS Displacement 0.005563 0.001200 NO Predicted change in Energy=-3.690127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.822687 -1.563507 -0.600452 2 13 0 1.460130 0.719521 -0.600737 3 17 0 -0.837232 0.733763 -0.612749 4 17 0 1.474699 -1.577760 -0.612454 5 17 0 -1.499339 -2.240090 1.264661 6 17 0 2.136774 1.396578 1.264209 7 35 0 2.249473 1.508813 -2.530019 8 35 0 -1.612018 -2.353280 -2.529542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228540 0.000000 3 Cl 2.297349 2.297437 0.000000 4 Cl 2.297462 2.297357 3.269276 0.000000 5 Cl 2.096251 4.582299 3.578667 3.578707 0.000000 6 Cl 4.582300 2.096252 3.578687 3.578672 5.142633 7 Br 4.754003 2.228940 3.715424 3.715409 6.519775 8 Br 2.228939 4.753997 3.715404 3.715438 3.797562 6 7 8 6 Cl 0.000000 7 Br 3.797560 0.000000 8 Br 6.519771 5.461399 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 1.614273 0.439270 0.000045 2 13 0 -1.614267 0.439270 -0.000041 3 17 0 0.000022 0.427263 1.634629 4 17 0 -0.000027 0.427262 -1.634647 5 17 0 2.571319 2.304299 -0.000004 6 17 0 -2.571314 2.304299 0.000012 7 35 0 -2.730700 -1.489914 0.000015 8 35 0 2.730698 -1.489918 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5430684 0.2569490 0.2002538 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 1678.8136871795 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\Isomer3.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) = -7469.53758096 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000055587 0.000045855 0.000175178 2 13 -0.000051740 -0.000047160 0.000175289 3 17 -0.000039954 0.000045604 -0.000155542 4 17 0.000036208 -0.000044263 -0.000155459 5 17 -0.000020952 -0.000020919 -0.000003820 6 17 0.000020952 0.000020927 -0.000003857 7 35 0.000108772 0.000108733 -0.000015880 8 35 -0.000108872 -0.000108779 -0.000015909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175289 RMS 0.000085743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168869 RMS 0.000089784 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= -5.58D-06 DEPred=-3.69D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.4000D+00 5.0062D-02 Trust test= 1.51D+00 RLast= 1.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.01626 0.07285 0.08882 0.13502 0.16067 Eigenvalues --- 0.16121 0.17088 0.17453 0.18133 0.18133 Eigenvalues --- 0.18215 0.18215 0.20351 0.20376 0.29808 Eigenvalues --- 2.53116 2.59804 2.84099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.50152236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94134 -1.75691 1.06054 -0.22771 -0.01725 Iteration 1 RMS(Cart)= 0.00468399 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34136 0.00006 -0.00042 -0.00005 -0.00046 4.34090 R2 4.34157 0.00006 -0.00042 -0.00005 -0.00048 4.34110 R3 3.96134 0.00001 -0.00012 0.00010 -0.00001 3.96133 R4 4.21208 0.00009 0.00030 0.00000 0.00030 4.21239 R5 4.34153 0.00006 -0.00042 -0.00005 -0.00047 4.34105 R6 4.34138 0.00006 -0.00042 -0.00005 -0.00047 4.34091 R7 3.96134 0.00001 -0.00012 0.00010 -0.00001 3.96133 R8 4.21209 0.00009 0.00030 0.00000 0.00030 4.21238 A1 1.58330 -0.00004 0.00078 -0.00010 0.00068 1.58398 A2 1.90230 0.00004 -0.00047 0.00001 -0.00046 1.90184 A3 1.92564 0.00008 -0.00071 0.00010 -0.00062 1.92502 A4 1.90226 0.00004 -0.00047 0.00001 -0.00045 1.90181 A5 1.92559 0.00008 -0.00072 0.00010 -0.00062 1.92497 A6 2.14287 -0.00015 0.00138 -0.00011 0.00127 2.14413 A7 1.58331 -0.00004 0.00078 -0.00010 0.00067 1.58399 A8 1.90226 0.00004 -0.00047 0.00001 -0.00046 1.90180 A9 1.92559 0.00008 -0.00071 0.00010 -0.00061 1.92498 A10 1.90230 0.00004 -0.00048 0.00001 -0.00047 1.90183 A11 1.92563 0.00008 -0.00071 0.00010 -0.00061 1.92502 A12 2.14286 -0.00015 0.00138 -0.00011 0.00127 2.14413 A13 1.55824 0.00004 -0.00081 0.00009 -0.00073 1.55751 A14 1.55822 0.00004 -0.00081 0.00009 -0.00073 1.55750 D1 -0.01045 -0.00009 -0.00254 -0.00160 -0.00414 -0.01459 D2 1.91631 -0.00006 -0.00281 -0.00162 -0.00444 1.91187 D3 -1.96580 -0.00017 -0.00196 -0.00168 -0.00364 -1.96944 D4 0.01045 0.00009 0.00254 0.00160 0.00414 0.01459 D5 -1.91635 0.00006 0.00282 0.00162 0.00444 -1.91191 D6 1.96584 0.00017 0.00197 0.00168 0.00365 1.96949 D7 0.01045 0.00009 0.00254 0.00160 0.00414 0.01459 D8 -1.91635 0.00006 0.00283 0.00162 0.00445 -1.91190 D9 1.96584 0.00017 0.00197 0.00168 0.00365 1.96950 D10 -0.01045 -0.00009 -0.00254 -0.00160 -0.00414 -0.01459 D11 1.91631 -0.00006 -0.00282 -0.00162 -0.00445 1.91187 D12 -1.96581 -0.00017 -0.00197 -0.00168 -0.00365 -1.96946 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.009697 0.001800 NO RMS Displacement 0.004686 0.001200 NO Predicted change in Energy=-1.420844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.822141 -1.562965 -0.600666 2 13 0 1.459584 0.718979 -0.600960 3 17 0 -0.837492 0.734024 -0.617718 4 17 0 1.474957 -1.578021 -0.617426 5 17 0 -1.494223 -2.234964 1.267746 6 17 0 2.131651 1.391446 1.267290 7 35 0 2.251984 1.511331 -2.527915 8 35 0 -1.614521 -2.355792 -2.527435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.227002 0.000000 3 Cl 2.297104 2.297187 0.000000 4 Cl 2.297209 2.297110 3.270011 0.000000 5 Cl 2.096244 4.576332 3.577870 3.577915 0.000000 6 Cl 4.576319 2.096246 3.577887 3.577868 5.128139 7 Br 4.755611 2.229098 3.714556 3.714544 6.517349 8 Br 2.229099 4.755591 3.714533 3.714558 3.799009 6 7 8 6 Cl 0.000000 7 Br 3.799005 0.000000 8 Br 6.517327 5.468502 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 1.613506 0.438579 0.000044 2 13 0 -1.613495 0.438578 -0.000041 3 17 0 0.000022 0.421823 1.634997 4 17 0 -0.000022 0.421817 -1.635014 5 17 0 2.564085 2.306904 0.000003 6 17 0 -2.564055 2.306916 0.000002 7 35 0 -2.734260 -1.488275 0.000018 8 35 0 2.734242 -1.488293 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5431819 0.2568953 0.2002500 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 1678.8763698364 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\Isomer3.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) = -7469.53758455 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 0.000012381 0.000003301 0.000113278 2 13 -0.000009056 -0.000004523 0.000114501 3 17 -0.000045987 0.000051413 -0.000133738 4 17 0.000042656 -0.000050256 -0.000133553 5 17 -0.000049522 -0.000049619 -0.000023619 6 17 0.000049657 0.000049691 -0.000023785 7 35 0.000122838 0.000122761 0.000043248 8 35 -0.000122967 -0.000122768 0.000043669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133738 RMS 0.000078032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245855 RMS 0.000119923 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= -3.58D-06 DEPred=-1.42D-06 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 2.4000D+00 4.3404D-02 Trust test= 2.52D+00 RLast= 1.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00448 0.06870 0.08882 0.13175 0.15945 Eigenvalues --- 0.16066 0.17088 0.17570 0.18137 0.18137 Eigenvalues --- 0.18219 0.18219 0.20226 0.20376 0.36201 Eigenvalues --- 2.53083 2.59829 2.84094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.61415529D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58667 0.00000 -3.33893 2.18898 -0.43672 Iteration 1 RMS(Cart)= 0.01663252 RMS(Int)= 0.00009114 Iteration 2 RMS(Cart)= 0.00010150 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34090 0.00011 -0.00118 -0.00015 -0.00133 4.33957 R2 4.34110 0.00010 -0.00121 -0.00016 -0.00137 4.33972 R3 3.96133 0.00001 -0.00021 0.00017 -0.00003 3.96129 R4 4.21239 0.00005 0.00083 0.00000 0.00084 4.21322 R5 4.34105 0.00010 -0.00119 -0.00016 -0.00135 4.33970 R6 4.34091 0.00011 -0.00118 -0.00015 -0.00133 4.33958 R7 3.96133 0.00001 -0.00020 0.00017 -0.00003 3.96130 R8 4.21238 0.00005 0.00083 0.00000 0.00083 4.21322 A1 1.58398 -0.00012 0.00231 -0.00059 0.00166 1.58563 A2 1.90184 0.00007 -0.00114 0.00003 -0.00110 1.90074 A3 1.92502 0.00013 -0.00159 0.00033 -0.00124 1.92378 A4 1.90181 0.00007 -0.00112 0.00004 -0.00108 1.90073 A5 1.92497 0.00013 -0.00159 0.00033 -0.00125 1.92372 A6 2.14413 -0.00025 0.00289 -0.00023 0.00265 2.14679 A7 1.58399 -0.00012 0.00230 -0.00059 0.00165 1.58564 A8 1.90180 0.00007 -0.00115 0.00003 -0.00110 1.90070 A9 1.92498 0.00013 -0.00157 0.00033 -0.00123 1.92376 A10 1.90183 0.00007 -0.00116 0.00003 -0.00112 1.90072 A11 1.92502 0.00013 -0.00157 0.00033 -0.00122 1.92380 A12 2.14413 -0.00025 0.00289 -0.00023 0.00265 2.14678 A13 1.55751 0.00012 -0.00243 0.00052 -0.00198 1.55553 A14 1.55750 0.00012 -0.00242 0.00052 -0.00197 1.55552 D1 -0.01459 -0.00008 -0.00991 -0.00477 -0.01468 -0.02927 D2 1.91187 -0.00003 -0.01041 -0.00495 -0.01537 1.89651 D3 -1.96944 -0.00019 -0.00886 -0.00494 -0.01379 -1.98323 D4 0.01459 0.00008 0.00991 0.00477 0.01468 0.02927 D5 -1.91191 0.00003 0.01043 0.00495 0.01539 -1.89652 D6 1.96949 0.00019 0.00887 0.00494 0.01380 1.98328 D7 0.01459 0.00008 0.00991 0.00477 0.01468 0.02927 D8 -1.91190 0.00003 0.01045 0.00495 0.01541 -1.89649 D9 1.96950 0.00019 0.00889 0.00494 0.01382 1.98332 D10 -0.01459 -0.00008 -0.00991 -0.00477 -0.01468 -0.02927 D11 1.91187 -0.00003 -0.01044 -0.00495 -0.01540 1.89647 D12 -1.96946 -0.00019 -0.00889 -0.00495 -0.01382 -1.98328 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.033715 0.001800 NO RMS Displacement 0.016653 0.001200 NO Predicted change in Energy=-6.983537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.820638 -1.561475 -0.601643 2 13 0 1.458083 0.717487 -0.601965 3 17 0 -0.838078 0.734610 -0.635553 4 17 0 1.475535 -1.578610 -0.635267 5 17 0 -1.477245 -2.217957 1.277736 6 17 0 2.114655 1.374424 1.277271 7 35 0 2.262937 1.522304 -2.519077 8 35 0 -1.625450 -2.366746 -2.518586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.222768 0.000000 3 Cl 2.296402 2.296471 0.000000 4 Cl 2.296483 2.296405 3.271665 0.000000 5 Cl 2.096227 4.557001 3.575872 3.575927 0.000000 6 Cl 4.556947 2.096231 3.575877 3.575848 5.080054 7 Br 4.763893 2.229538 3.712738 3.712736 6.511090 8 Br 2.229542 4.763833 3.712705 3.712702 3.802127 6 7 8 6 Cl 0.000000 7 Br 3.802120 0.000000 8 Br 6.511012 5.499478 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 1.611397 0.435597 0.000038 2 13 0 -1.611372 0.435599 -0.000038 3 17 0 0.000023 0.402002 1.635828 4 17 0 -0.000005 0.401983 -1.635838 5 17 0 2.540079 2.314883 0.000023 6 17 0 -2.539974 2.314929 -0.000027 7 35 0 -2.749773 -1.481399 0.000027 8 35 0 2.749704 -1.481461 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5441827 0.2562903 0.2000475 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 1678.7866336165 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\Isomer3.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) = -7469.53759363 A.U. after 9 cycles NFock= 9 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 -0.000127373 -0.000134073 -0.000056771 2 13 0.000129104 0.000133443 -0.000053008 3 17 -0.000070530 0.000075210 -0.000074243 4 17 0.000068758 -0.000074641 -0.000073785 5 17 -0.000116850 -0.000117326 -0.000064322 6 17 0.000117388 0.000117592 -0.000064914 7 35 0.000144077 0.000143885 0.000193039 8 35 -0.000144574 -0.000144092 0.000194003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194003 RMS 0.000116904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452149 RMS 0.000217644 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= -9.09D-06 DEPred=-6.98D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.4000D+00 1.5353D-01 Trust test= 1.30D+00 RLast= 5.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00273 0.06604 0.08882 0.13203 0.15844 Eigenvalues --- 0.16063 0.17088 0.17522 0.18147 0.18148 Eigenvalues --- 0.18228 0.18228 0.20195 0.20375 0.33898 Eigenvalues --- 2.52986 2.59887 2.84075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.23612235D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34682 0.00000 0.00000 -0.81014 0.46331 Iteration 1 RMS(Cart)= 0.01731484 RMS(Int)= 0.00010031 Iteration 2 RMS(Cart)= 0.00010877 RMS(Int)= 0.00003212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33957 0.00023 -0.00044 -0.00088 -0.00132 4.33825 R2 4.33972 0.00023 -0.00046 -0.00090 -0.00137 4.33836 R3 3.96129 0.00002 0.00000 -0.00012 -0.00012 3.96117 R4 4.21322 -0.00006 0.00124 -0.00078 0.00046 4.21368 R5 4.33970 0.00023 -0.00046 -0.00089 -0.00135 4.33835 R6 4.33958 0.00023 -0.00045 -0.00088 -0.00133 4.33825 R7 3.96130 0.00002 0.00000 -0.00012 -0.00012 3.96118 R8 4.21322 -0.00006 0.00124 -0.00078 0.00046 4.21367 A1 1.58563 -0.00032 0.00099 -0.00054 0.00037 1.58600 A2 1.90074 0.00015 -0.00053 0.00031 -0.00021 1.90053 A3 1.92378 0.00026 -0.00058 0.00085 0.00029 1.92406 A4 1.90073 0.00015 -0.00052 0.00032 -0.00019 1.90054 A5 1.92372 0.00026 -0.00058 0.00085 0.00029 1.92401 A6 2.14679 -0.00045 0.00114 -0.00149 -0.00035 2.14644 A7 1.58564 -0.00032 0.00099 -0.00054 0.00036 1.58600 A8 1.90070 0.00015 -0.00053 0.00031 -0.00020 1.90049 A9 1.92376 0.00026 -0.00057 0.00086 0.00030 1.92406 A10 1.90072 0.00015 -0.00054 0.00031 -0.00022 1.90050 A11 1.92380 0.00026 -0.00057 0.00085 0.00030 1.92410 A12 2.14678 -0.00045 0.00114 -0.00149 -0.00035 2.14643 A13 1.55553 0.00032 -0.00113 0.00031 -0.00092 1.55461 A14 1.55552 0.00032 -0.00112 0.00031 -0.00091 1.55461 D1 -0.02927 -0.00004 -0.00694 -0.00798 -0.01492 -0.04418 D2 1.89651 0.00003 -0.00720 -0.00780 -0.01501 1.88150 D3 -1.98323 -0.00023 -0.00662 -0.00882 -0.01543 -1.99866 D4 0.02927 0.00004 0.00694 0.00798 0.01492 0.04419 D5 -1.89652 -0.00003 0.00721 0.00780 0.01503 -1.88149 D6 1.98328 0.00023 0.00662 0.00882 0.01542 1.99871 D7 0.02927 0.00004 0.00694 0.00798 0.01492 0.04419 D8 -1.89649 -0.00003 0.00722 0.00781 0.01504 -1.88145 D9 1.98332 0.00023 0.00663 0.00882 0.01544 1.99876 D10 -0.02927 -0.00004 -0.00694 -0.00798 -0.01492 -0.04418 D11 1.89647 0.00003 -0.00721 -0.00780 -0.01503 1.88144 D12 -1.98328 -0.00023 -0.00663 -0.00882 -0.01544 -1.99872 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.034923 0.001800 NO RMS Displacement 0.017323 0.001200 NO Predicted change in Energy=-6.377751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.819750 -1.560602 -0.602997 2 13 0 1.457198 0.716613 -0.603337 3 17 0 -0.837930 0.734462 -0.654029 4 17 0 1.475378 -1.578464 -0.653747 5 17 0 -1.461902 -2.202595 1.286283 6 17 0 2.099302 1.359053 1.285813 7 35 0 2.277277 1.536656 -2.507784 8 35 0 -1.639775 -2.381085 -2.507284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.220279 0.000000 3 Cl 2.295703 2.295757 0.000000 4 Cl 2.295759 2.295702 3.271242 0.000000 5 Cl 2.096162 4.540218 3.574977 3.575034 0.000000 6 Cl 4.540138 2.096167 3.574973 3.574938 5.036617 7 Br 4.776274 2.229780 3.712740 3.712744 6.508333 8 Br 2.229785 4.776189 3.712701 3.712678 3.801927 6 7 8 6 Cl 0.000000 7 Br 3.801920 0.000000 8 Br 6.508219 5.540035 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 1.610155 0.431687 0.000031 2 13 0 -1.610123 0.431689 -0.000033 3 17 0 0.000022 0.380981 1.635620 4 17 0 0.000008 0.380954 -1.635622 5 17 0 2.518384 2.320871 0.000036 6 17 0 -2.518233 2.320937 -0.000045 7 35 0 -2.770067 -1.472634 0.000030 8 35 0 2.769968 -1.472723 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5462442 0.2550333 0.1995490 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 1678.2752450718 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\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53760404 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000270115 -0.000274322 -0.000162938 2 13 0.000270251 0.000274355 -0.000157804 3 17 -0.000153338 0.000157243 -0.000041011 4 17 0.000153181 -0.000157252 -0.000040420 5 17 -0.000136335 -0.000137047 -0.000040043 6 17 0.000137138 0.000137453 -0.000040923 7 35 0.000122578 0.000122312 0.000241029 8 35 -0.000123360 -0.000122741 0.000242110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274355 RMS 0.000171154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467073 RMS 0.000247520 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= -1.04D-05 DEPred=-6.38D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 2.4000D+00 1.5750D-01 Trust test= 1.63D+00 RLast= 5.25D-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 --- 0.00159 0.06328 0.08882 0.13310 0.15742 Eigenvalues --- 0.16059 0.17088 0.17387 0.18150 0.18150 Eigenvalues --- 0.18232 0.18233 0.20137 0.20373 0.28232 Eigenvalues --- 2.52916 2.59888 2.84042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.71441736D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83258 3.37020 -8.39137 0.00000 4.18859 Iteration 1 RMS(Cart)= 0.04925188 RMS(Int)= 0.00080699 Iteration 2 RMS(Cart)= 0.00088546 RMS(Int)= 0.00019144 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33825 0.00034 0.00249 0.00062 0.00311 4.34136 R2 4.33836 0.00034 0.00236 0.00061 0.00298 4.34133 R3 3.96117 0.00005 0.00012 0.00011 0.00023 3.96141 R4 4.21368 -0.00012 -0.00084 0.00019 -0.00066 4.21302 R5 4.33835 0.00034 0.00241 0.00061 0.00303 4.34138 R6 4.33825 0.00034 0.00247 0.00062 0.00309 4.34134 R7 3.96118 0.00005 0.00012 0.00011 0.00023 3.96142 R8 4.21367 -0.00012 -0.00085 0.00019 -0.00066 4.21301 A1 1.58600 -0.00037 -0.00182 -0.00158 -0.00388 1.58212 A2 1.90053 0.00016 0.00152 -0.00025 0.00135 1.90188 A3 1.92406 0.00028 0.00469 -0.00003 0.00475 1.92881 A4 1.90054 0.00016 0.00156 -0.00026 0.00138 1.90192 A5 1.92401 0.00028 0.00471 -0.00003 0.00477 1.92878 A6 2.14644 -0.00047 -0.00854 0.00131 -0.00724 2.13921 A7 1.58600 -0.00037 -0.00182 -0.00158 -0.00389 1.58211 A8 1.90049 0.00017 0.00154 -0.00024 0.00137 1.90186 A9 1.92406 0.00027 0.00473 -0.00004 0.00478 1.92884 A10 1.90050 0.00017 0.00151 -0.00024 0.00134 1.90184 A11 1.92410 0.00027 0.00471 -0.00004 0.00476 1.92886 A12 2.14643 -0.00047 -0.00853 0.00131 -0.00723 2.13920 A13 1.55461 0.00037 0.00037 0.00149 0.00128 1.55589 A14 1.55461 0.00037 0.00039 0.00149 0.00129 1.55591 D1 -0.04418 -0.00001 -0.03826 -0.00208 -0.04032 -0.08451 D2 1.88150 0.00005 -0.03707 -0.00297 -0.04011 1.84139 D3 -1.99866 -0.00020 -0.04336 -0.00140 -0.04468 -2.04334 D4 0.04419 0.00001 0.03826 0.00208 0.04032 0.08451 D5 -1.88149 -0.00005 0.03710 0.00296 0.04013 -1.84136 D6 1.99871 0.00020 0.04335 0.00139 0.04466 2.04337 D7 0.04419 0.00001 0.03826 0.00208 0.04032 0.08451 D8 -1.88145 -0.00005 0.03712 0.00295 0.04014 -1.84131 D9 1.99876 0.00020 0.04337 0.00138 0.04467 2.04343 D10 -0.04418 -0.00001 -0.03826 -0.00208 -0.04032 -0.08451 D11 1.88144 0.00005 -0.03710 -0.00296 -0.04012 1.84132 D12 -1.99872 -0.00020 -0.04338 -0.00138 -0.04469 -2.04341 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.097125 0.001800 NO RMS Displacement 0.049213 0.001200 NO Predicted change in Energy=-1.463630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.821272 -1.562165 -0.607987 2 13 0 1.458728 0.718175 -0.608336 3 17 0 -0.836529 0.733064 -0.705426 4 17 0 1.473958 -1.577071 -0.705143 5 17 0 -1.426329 -2.167008 1.305776 6 17 0 2.063728 1.323461 1.305310 7 35 0 2.325138 1.584524 -2.470896 8 35 0 -1.687624 -2.428941 -2.470382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.224647 0.000000 3 Cl 2.297347 2.297358 0.000000 4 Cl 2.297333 2.297337 3.267273 0.000000 5 Cl 2.096286 4.506846 3.578158 3.578195 0.000000 6 Cl 4.506747 2.096291 3.578144 3.578106 4.935978 7 Br 4.824104 2.229430 3.719947 3.719956 6.512353 8 Br 2.229436 4.824012 3.719908 3.719860 3.794239 6 7 8 6 Cl 0.000000 7 Br 3.794236 0.000000 8 Br 6.512221 5.675400 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 1.612338 0.418352 0.000005 2 13 0 -1.612309 0.418352 -0.000013 3 17 0 0.000013 0.321242 1.633645 4 17 0 0.000026 0.321215 -1.633627 5 17 0 2.468074 2.332022 0.000042 6 17 0 -2.467904 2.332090 -0.000060 7 35 0 -2.837756 -1.444076 0.000023 8 35 0 2.837644 -1.444176 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543150 0.2497050 0.1972344 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 1674.8563689863 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000001 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) = -7469.53762741 A.U. after 12 cycles NFock= 12 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 -0.000075592 -0.000072817 -0.000065537 2 13 0.000071419 0.000074586 -0.000059911 3 17 -0.000026042 0.000027736 0.000018681 4 17 0.000030120 -0.000029312 0.000018972 5 17 -0.000013348 -0.000014230 -0.000001406 6 17 0.000014328 0.000014736 -0.000002380 7 35 -0.000021744 -0.000022055 0.000045321 8 35 0.000020859 0.000021355 0.000046262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075592 RMS 0.000040999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055057 RMS 0.000028096 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= -2.34D-05 DEPred=-1.46D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.4000D+00 4.3683D-01 Trust test= 1.60D+00 RLast= 1.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00221 0.06031 0.08882 0.11153 0.15625 Eigenvalues --- 0.16064 0.17088 0.17179 0.18122 0.18122 Eigenvalues --- 0.18217 0.18217 0.18346 0.20373 0.20731 Eigenvalues --- 2.52960 2.59741 2.83886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.22102933D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93492 -0.27128 -0.00458 0.65546 -0.31452 Iteration 1 RMS(Cart)= 0.01319836 RMS(Int)= 0.00009801 Iteration 2 RMS(Cart)= 0.00006296 RMS(Int)= 0.00008107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34136 0.00005 0.00055 0.00000 0.00055 4.34191 R2 4.34133 0.00005 0.00058 0.00000 0.00059 4.34192 R3 3.96141 0.00001 0.00003 -0.00001 0.00002 3.96143 R4 4.21302 -0.00006 -0.00030 -0.00010 -0.00040 4.21263 R5 4.34138 0.00004 0.00057 0.00000 0.00057 4.34195 R6 4.34134 0.00005 0.00055 0.00000 0.00056 4.34189 R7 3.96142 0.00001 0.00003 -0.00002 0.00002 3.96143 R8 4.21301 -0.00005 -0.00030 -0.00009 -0.00039 4.21262 A1 1.58212 -0.00004 -0.00022 0.00001 -0.00001 1.58211 A2 1.90188 0.00002 0.00021 0.00003 0.00021 1.90209 A3 1.92881 0.00001 -0.00018 -0.00003 -0.00025 1.92857 A4 1.90192 0.00002 0.00020 0.00003 0.00019 1.90211 A5 1.92878 0.00001 -0.00018 -0.00003 -0.00024 1.92854 A6 2.13921 -0.00002 0.00008 -0.00001 0.00008 2.13928 A7 1.58211 -0.00004 -0.00022 0.00001 -0.00001 1.58211 A8 1.90186 0.00002 0.00021 0.00004 0.00021 1.90207 A9 1.92884 0.00001 -0.00019 -0.00004 -0.00026 1.92858 A10 1.90184 0.00002 0.00022 0.00004 0.00023 1.90207 A11 1.92886 0.00001 -0.00019 -0.00004 -0.00027 1.92860 A12 2.13920 -0.00002 0.00008 -0.00001 0.00008 2.13928 A13 1.55589 0.00004 0.00067 -0.00002 0.00090 1.55680 A14 1.55591 0.00004 0.00067 -0.00002 0.00090 1.55681 D1 -0.08451 0.00001 0.01134 -0.00005 0.01129 -0.07322 D2 1.84139 0.00002 0.01150 -0.00001 0.01152 1.85291 D3 -2.04334 0.00002 0.01165 -0.00002 0.01160 -2.03175 D4 0.08451 -0.00001 -0.01134 0.00005 -0.01129 0.07322 D5 -1.84136 -0.00002 -0.01152 0.00001 -0.01154 -1.85290 D6 2.04337 -0.00002 -0.01165 0.00002 -0.01160 2.03177 D7 0.08451 -0.00001 -0.01134 0.00005 -0.01129 0.07322 D8 -1.84131 -0.00002 -0.01153 0.00000 -0.01156 -1.85286 D9 2.04343 -0.00002 -0.01166 0.00001 -0.01162 2.03181 D10 -0.08451 0.00001 0.01134 -0.00005 0.01129 -0.07322 D11 1.84132 0.00002 0.01152 0.00000 0.01155 1.85287 D12 -2.04341 0.00002 0.01167 -0.00001 0.01162 -2.03179 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.026581 0.001800 NO RMS Displacement 0.013196 0.001200 NO Predicted change in Energy=-1.841770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.821948 -1.562829 -0.606911 2 13 0 1.459401 0.718840 -0.607235 3 17 0 -0.836674 0.733210 -0.691364 4 17 0 1.474110 -1.577214 -0.691077 5 17 0 -1.438284 -2.178990 1.299640 6 17 0 2.075700 1.335456 1.299184 7 35 0 2.314571 1.573939 -2.479912 8 35 0 -1.677077 -2.418374 -2.479407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226541 0.000000 3 Cl 2.297639 2.297661 0.000000 4 Cl 2.297644 2.297631 3.267687 0.000000 5 Cl 2.096297 4.519974 3.578678 3.578704 0.000000 6 Cl 4.519913 2.096300 3.578673 3.578644 4.969850 7 Br 4.815101 2.229222 3.719688 3.719688 6.515628 8 Br 2.229225 4.815043 3.719658 3.719631 3.794143 6 7 8 6 Cl 0.000000 7 Br 3.794141 0.000000 8 Br 6.515545 5.645513 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 1.613280 0.421473 0.000010 2 13 0 -1.613261 0.421473 -0.000015 3 17 0 0.000013 0.337334 1.633850 4 17 0 0.000013 0.337317 -1.633837 5 17 0 2.484979 2.327936 0.000024 6 17 0 -2.484871 2.327980 -0.000036 7 35 0 -2.822792 -1.451082 0.000016 8 35 0 2.822721 -1.451145 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526318 0.2506055 0.1975883 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 1675.2092810233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000004 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) = -7469.53762834 A.U. after 8 cycles NFock= 8 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 0.000004729 0.000005471 0.000006898 2 13 -0.000007452 -0.000004193 0.000010404 3 17 0.000007471 -0.000005345 -0.000008369 4 17 -0.000004753 0.000004197 -0.000008183 5 17 -0.000002440 -0.000002948 0.000001743 6 17 0.000003040 0.000003278 0.000001150 7 35 0.000007027 0.000006831 -0.000002101 8 35 -0.000007622 -0.000007291 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010404 RMS 0.000005759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010868 RMS 0.000006347 Search for a local minimum. Step number 18 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.38D-07 DEPred=-1.84D-07 R= 5.09D+00 Trust test= 5.09D+00 RLast= 3.98D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00200 0.06427 0.08882 0.09251 0.13596 Eigenvalues --- 0.15837 0.16064 0.17088 0.17664 0.18122 Eigenvalues --- 0.18122 0.18216 0.18216 0.20320 0.20373 Eigenvalues --- 2.53011 2.59748 2.83940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.00188487D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79636 0.22292 -0.03608 -0.00484 0.02164 Iteration 1 RMS(Cart)= 0.00297927 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34191 0.00000 0.00000 -0.00001 -0.00001 4.34190 R2 4.34192 0.00000 -0.00001 -0.00001 -0.00002 4.34190 R3 3.96143 0.00000 0.00000 0.00001 0.00002 3.96144 R4 4.21263 0.00001 0.00004 -0.00001 0.00004 4.21266 R5 4.34195 0.00000 -0.00001 -0.00001 -0.00002 4.34193 R6 4.34189 0.00000 0.00000 -0.00001 -0.00001 4.34188 R7 3.96143 0.00000 0.00000 0.00001 0.00001 3.96145 R8 4.21262 0.00001 0.00004 -0.00001 0.00004 4.21265 A1 1.58211 -0.00001 -0.00012 -0.00003 -0.00013 1.58198 A2 1.90209 0.00000 0.00001 0.00001 0.00002 1.90211 A3 1.92857 0.00001 0.00016 -0.00001 0.00015 1.92872 A4 1.90211 0.00000 0.00001 0.00000 0.00002 1.90212 A5 1.92854 0.00001 0.00016 -0.00001 0.00016 1.92870 A6 2.13928 -0.00001 -0.00021 0.00002 -0.00019 2.13909 A7 1.58211 -0.00001 -0.00012 -0.00003 -0.00013 1.58198 A8 1.90207 0.00000 0.00001 0.00001 0.00002 1.90209 A9 1.92858 0.00001 0.00017 -0.00001 0.00015 1.92873 A10 1.90207 0.00001 0.00001 0.00002 0.00002 1.90209 A11 1.92860 0.00001 0.00017 -0.00002 0.00015 1.92874 A12 2.13928 -0.00001 -0.00021 0.00002 -0.00019 2.13909 A13 1.55680 0.00001 -0.00010 0.00003 -0.00006 1.55674 A14 1.55681 0.00001 -0.00010 0.00002 -0.00006 1.55675 D1 -0.07322 0.00000 -0.00251 -0.00002 -0.00253 -0.07575 D2 1.85291 0.00000 -0.00253 -0.00003 -0.00256 1.85035 D3 -2.03175 -0.00001 -0.00267 0.00000 -0.00267 -2.03441 D4 0.07322 0.00000 0.00251 0.00002 0.00253 0.07575 D5 -1.85290 0.00000 0.00254 0.00002 0.00256 -1.85034 D6 2.03177 0.00001 0.00267 0.00000 0.00267 2.03443 D7 0.07322 0.00000 0.00251 0.00002 0.00253 0.07575 D8 -1.85286 0.00000 0.00254 0.00001 0.00255 -1.85031 D9 2.03181 0.00001 0.00267 -0.00001 0.00266 2.03447 D10 -0.07322 0.00000 -0.00251 -0.00002 -0.00253 -0.07575 D11 1.85287 0.00000 -0.00254 -0.00001 -0.00255 1.85032 D12 -2.03179 -0.00001 -0.00267 0.00001 -0.00266 -2.03445 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006004 0.001800 NO RMS Displacement 0.002979 0.001200 NO Predicted change in Energy=-8.956067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.821908 -1.562792 -0.607181 2 13 0 1.459363 0.718803 -0.607500 3 17 0 -0.836596 0.733133 -0.694541 4 17 0 1.474031 -1.577138 -0.694252 5 17 0 -1.435810 -2.176520 1.300948 6 17 0 2.073230 1.332990 1.300496 7 35 0 2.317180 1.576544 -2.477779 8 35 0 -1.679690 -2.420983 -2.477275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226433 0.000000 3 Cl 2.297634 2.297653 0.000000 4 Cl 2.297635 2.297626 3.267469 0.000000 5 Cl 2.096305 4.517421 3.578704 3.578723 0.000000 6 Cl 4.517368 2.096308 3.578700 3.578673 4.962864 7 Br 4.817514 2.229241 3.719890 3.719889 6.515305 8 Br 2.229244 4.817464 3.719864 3.719839 3.793970 6 7 8 6 Cl 0.000000 7 Br 3.793968 0.000000 8 Br 6.515234 5.652892 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 1.613224 0.420725 0.000008 2 13 0 -1.613209 0.420725 -0.000013 3 17 0 0.000011 0.333676 1.633742 4 17 0 0.000012 0.333661 -1.633727 5 17 0 2.481478 2.328768 0.000020 6 17 0 -2.481386 2.328806 -0.000032 7 35 0 -2.826477 -1.449435 0.000013 8 35 0 2.826415 -1.449489 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5530638 0.2503520 0.1974819 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 1675.0765831596 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer3.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) = -7469.53762844 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 -0.000000988 0.000000099 0.000001001 2 13 -0.000001934 0.000001207 0.000004087 3 17 0.000002500 -0.000000598 -0.000002049 4 17 0.000000387 -0.000000643 -0.000001929 5 17 -0.000000132 -0.000000556 0.000000056 6 17 0.000000641 0.000000844 -0.000000447 7 35 -0.000000072 -0.000000242 -0.000000644 8 35 -0.000000403 -0.000000111 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004087 RMS 0.000001312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002233 RMS 0.000001039 Search for a local minimum. Step number 19 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 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.21D-08 DEPred=-8.96D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.96D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00195 0.06480 0.08727 0.08882 0.13936 Eigenvalues --- 0.15900 0.16060 0.17088 0.17587 0.18120 Eigenvalues --- 0.18121 0.18215 0.18215 0.20286 0.20374 Eigenvalues --- 2.53006 2.59738 2.83927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.08348696D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.25703 -0.22921 -0.03311 0.00484 0.00046 Iteration 1 RMS(Cart)= 0.00013110 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34190 0.00000 0.00000 0.00000 0.00000 4.34190 R2 4.34190 0.00000 0.00000 0.00000 0.00000 4.34190 R3 3.96144 0.00000 0.00000 0.00000 0.00000 3.96144 R4 4.21266 0.00000 0.00000 0.00000 0.00000 4.21266 R5 4.34193 0.00000 0.00000 0.00000 0.00000 4.34193 R6 4.34188 0.00000 0.00000 0.00000 0.00000 4.34188 R7 3.96145 0.00000 0.00000 0.00000 0.00000 3.96145 R8 4.21265 0.00000 0.00000 0.00000 0.00000 4.21266 A1 1.58198 0.00000 -0.00001 0.00000 -0.00001 1.58197 A2 1.90211 0.00000 0.00000 0.00000 0.00001 1.90212 A3 1.92872 0.00000 0.00001 0.00000 0.00000 1.92872 A4 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A5 1.92870 0.00000 0.00001 0.00000 0.00001 1.92870 A6 2.13909 0.00000 -0.00001 0.00000 -0.00001 2.13909 A7 1.58198 0.00000 -0.00001 0.00000 -0.00001 1.58197 A8 1.90209 0.00000 0.00000 0.00001 0.00001 1.90210 A9 1.92873 0.00000 0.00001 -0.00001 0.00000 1.92872 A10 1.90209 0.00000 0.00000 0.00001 0.00001 1.90210 A11 1.92874 0.00000 0.00001 -0.00001 0.00000 1.92874 A12 2.13909 0.00000 -0.00001 0.00000 -0.00001 2.13908 A13 1.55674 0.00000 0.00000 0.00000 0.00000 1.55674 A14 1.55675 0.00000 0.00000 0.00000 0.00000 1.55675 D1 -0.07575 0.00000 -0.00012 -0.00001 -0.00012 -0.07587 D2 1.85035 0.00000 -0.00012 -0.00001 -0.00012 1.85023 D3 -2.03441 0.00000 -0.00012 -0.00001 -0.00013 -2.03454 D4 0.07575 0.00000 0.00012 0.00001 0.00012 0.07587 D5 -1.85034 0.00000 0.00012 0.00000 0.00012 -1.85022 D6 2.03443 0.00000 0.00012 0.00000 0.00012 2.03456 D7 0.07575 0.00000 0.00012 0.00001 0.00012 0.07587 D8 -1.85031 0.00000 0.00011 0.00000 0.00011 -1.85020 D9 2.03447 0.00000 0.00012 0.00000 0.00011 2.03458 D10 -0.07575 0.00000 -0.00012 -0.00001 -0.00012 -0.07587 D11 1.85032 0.00000 -0.00012 0.00000 -0.00011 1.85020 D12 -2.03445 0.00000 -0.00012 0.00000 -0.00012 -2.03457 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.911122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2976 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0963 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2292 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2977 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2976 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0963 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2292 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.6409 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.9829 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5073 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.9837 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5061 -DE/DX = 0.0 ! ! A6 A(5,1,8) 122.561 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.6407 -DE/DX = 0.0 ! ! A8 A(3,2,6) 108.9819 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5079 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.9817 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5088 -DE/DX = 0.0 ! ! A12 A(6,2,7) 122.5609 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.1944 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.195 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -4.3401 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 106.0175 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -116.5634 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 4.3401 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -106.0167 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 116.5645 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 4.3401 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -106.0151 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 116.5663 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -4.3401 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 106.0153 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -116.5654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.821908 -1.562792 -0.607181 2 13 0 1.459363 0.718803 -0.607500 3 17 0 -0.836596 0.733133 -0.694541 4 17 0 1.474031 -1.577138 -0.694252 5 17 0 -1.435810 -2.176520 1.300948 6 17 0 2.073230 1.332990 1.300496 7 35 0 2.317180 1.576544 -2.477779 8 35 0 -1.679690 -2.420983 -2.477275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226433 0.000000 3 Cl 2.297634 2.297653 0.000000 4 Cl 2.297635 2.297626 3.267469 0.000000 5 Cl 2.096305 4.517421 3.578704 3.578723 0.000000 6 Cl 4.517368 2.096308 3.578700 3.578673 4.962864 7 Br 4.817514 2.229241 3.719890 3.719889 6.515305 8 Br 2.229244 4.817464 3.719864 3.719839 3.793970 6 7 8 6 Cl 0.000000 7 Br 3.793968 0.000000 8 Br 6.515234 5.652892 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 1.613224 0.420725 0.000008 2 13 0 -1.613209 0.420725 -0.000013 3 17 0 0.000011 0.333676 1.633742 4 17 0 0.000012 0.333661 -1.633727 5 17 0 2.481478 2.328768 0.000020 6 17 0 -2.481386 2.328806 -0.000032 7 35 0 -2.826477 -1.449435 0.000013 8 35 0 2.826415 -1.449489 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5530638 0.2503520 0.1974819 ********************************************************************** 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 -- -482.92897-482.92885-101.60407-101.60406-101.54976 Alpha occ. eigenvalues -- -101.54976 -61.89193 -61.89084 -56.40826 -56.40823 Alpha occ. eigenvalues -- -56.40646 -56.40641 -56.40638 -56.40637 -56.16932 Alpha occ. eigenvalues -- -56.16932 -9.52445 -9.52443 -9.46839 -9.46838 Alpha occ. eigenvalues -- -8.60085 -8.60051 -7.28318 -7.28316 -7.28244 Alpha occ. eigenvalues -- -7.28244 -7.27894 -7.27891 -7.22876 -7.22876 Alpha occ. eigenvalues -- -7.22413 -7.22413 -7.22394 -7.22393 -6.54968 Alpha occ. eigenvalues -- -6.54967 -6.54306 -6.54306 -6.54281 -6.54280 Alpha occ. eigenvalues -- -4.24704 -4.24704 -2.80158 -2.80158 -2.80079 Alpha occ. eigenvalues -- -2.80076 -2.79891 -2.79890 -2.66616 -2.66616 Alpha occ. eigenvalues -- -2.66418 -2.66418 -2.66398 -2.66397 -2.65871 Alpha occ. eigenvalues -- -2.65871 -2.65870 -2.65870 -0.90350 -0.88088 Alpha occ. eigenvalues -- -0.83089 -0.82932 -0.78337 -0.78260 -0.50465 Alpha occ. eigenvalues -- -0.50298 -0.45681 -0.42996 -0.42178 -0.40741 Alpha occ. eigenvalues -- -0.40605 -0.39471 -0.38643 -0.37077 -0.34869 Alpha occ. eigenvalues -- -0.34769 -0.34456 -0.34408 -0.32265 -0.32262 Alpha occ. eigenvalues -- -0.31972 -0.31821 Alpha virt. eigenvalues -- -0.05292 -0.03719 -0.02565 0.01806 0.02269 Alpha virt. eigenvalues -- 0.03194 0.03601 0.05693 0.08106 0.11862 Alpha virt. eigenvalues -- 0.12839 0.14890 0.14952 0.17321 0.17695 Alpha virt. eigenvalues -- 0.19309 0.26173 0.29400 0.29771 0.31337 Alpha virt. eigenvalues -- 0.31790 0.32819 0.34121 0.36554 0.37493 Alpha virt. eigenvalues -- 0.38645 0.38878 0.41352 0.41811 0.43366 Alpha virt. eigenvalues -- 0.44217 0.44284 0.44673 0.46513 0.46561 Alpha virt. eigenvalues -- 0.47785 0.50238 0.51802 0.52826 0.54311 Alpha virt. eigenvalues -- 0.54421 0.54479 0.55363 0.55774 0.56269 Alpha virt. eigenvalues -- 0.57628 0.57731 0.61212 0.61445 0.64255 Alpha virt. eigenvalues -- 0.64739 0.65135 0.65444 0.65875 0.67014 Alpha virt. eigenvalues -- 0.70787 0.72531 0.75467 0.80656 0.82533 Alpha virt. eigenvalues -- 0.84774 0.85303 0.86404 0.86544 0.86876 Alpha virt. eigenvalues -- 0.89635 0.90068 0.91733 0.96129 0.96289 Alpha virt. eigenvalues -- 0.96552 0.96746 1.01158 1.02271 1.09204 Alpha virt. eigenvalues -- 1.09724 1.10419 1.15180 1.26195 1.26504 Alpha virt. eigenvalues -- 1.67540 1.73074 2.04448 2.05001 4.20712 Alpha virt. eigenvalues -- 4.23713 4.27671 4.27949 8.73306 8.79552 Alpha virt. eigenvalues -- 75.69517 76.89326 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92897-482.92885-101.60407-101.60406-101.54976 1 1 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00000 0.00003 -0.00001 -0.00001 -0.00002 3 2PX -0.00002 0.00000 0.00001 0.00001 0.00000 4 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S 0.00025 -0.00027 -0.00003 -0.00002 0.00013 7 3PX 0.00002 0.00008 -0.00006 -0.00004 0.00002 8 3PY 0.00001 0.00001 -0.00001 0.00000 0.00008 9 3PZ 0.00000 0.00000 -0.00005 0.00007 0.00000 10 4S -0.00286 0.00197 -0.00012 -0.00009 -0.00018 11 4PX -0.00042 0.00054 0.00003 0.00002 -0.00008 12 4PY 0.00261 -0.00114 0.00001 0.00000 -0.00023 13 4PZ 0.00000 0.00000 0.00007 -0.00009 0.00000 14 5XX -0.00006 0.00005 0.00005 0.00004 -0.00004 15 5YY 0.00005 -0.00001 -0.00001 -0.00001 0.00001 16 5ZZ -0.00006 0.00007 0.00006 0.00004 -0.00005 17 5XY -0.00005 0.00008 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00000 0.00006 -0.00007 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S 0.00000 0.00003 -0.00001 -0.00001 0.00000 22 2PX -0.00002 0.00000 -0.00001 -0.00001 0.00000 23 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 25 3S -0.00026 -0.00026 -0.00003 -0.00002 0.00001 26 3PX 0.00002 -0.00009 0.00006 0.00004 0.00002 27 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00005 0.00007 0.00000 29 4S 0.00290 0.00191 -0.00012 -0.00009 -0.00008 30 4PX -0.00043 -0.00053 -0.00003 -0.00002 -0.00005 31 4PY -0.00263 -0.00108 0.00001 0.00000 0.00007 32 4PZ 0.00000 0.00000 0.00007 -0.00009 0.00000 33 5XX 0.00007 0.00005 0.00005 0.00004 0.00001 34 5YY -0.00005 -0.00001 -0.00001 -0.00001 0.00000 35 5ZZ 0.00006 0.00007 0.00006 0.00004 0.00000 36 5XY -0.00005 -0.00008 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00006 0.00007 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 39 3 Cl 1S 0.00000 0.00000 0.13265 0.98712 -0.00001 40 2S 0.00000 0.00002 0.00202 0.01504 0.00000 41 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 43 2PZ 0.00000 -0.00001 -0.00001 -0.00004 0.00000 44 3S 0.00000 0.00011 -0.00280 -0.02086 -0.00001 45 3PX -0.00008 0.00000 0.00000 0.00000 0.00001 46 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00007 0.00001 0.00003 -0.00001 48 4S -0.00001 -0.00064 0.00023 0.00167 0.00003 49 4PX 0.00060 -0.00001 0.00000 0.00000 -0.00001 50 4PY 0.00000 0.00033 0.00000 0.00000 0.00001 51 4PZ 0.00000 0.00000 -0.00001 0.00002 0.00001 52 5XX 0.00000 0.00000 0.00101 0.00747 0.00001 53 5YY 0.00000 0.00003 0.00101 0.00750 0.00000 54 5ZZ 0.00000 0.00002 0.00099 0.00747 0.00001 55 5XY -0.00005 0.00000 0.00000 0.00000 0.00000 56 5XZ -0.00003 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.98712 -0.13265 -0.00001 59 2S 0.00000 0.00002 0.01504 -0.00202 0.00000 60 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00001 0.00004 0.00000 0.00000 63 3S 0.00000 0.00011 -0.02086 0.00280 -0.00001 64 3PX -0.00008 0.00000 0.00000 0.00000 0.00001 65 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 66 3PZ 0.00000 -0.00007 -0.00004 0.00000 0.00001 67 4S -0.00001 -0.00064 0.00167 -0.00022 0.00003 68 4PX 0.00060 -0.00001 0.00000 0.00000 -0.00001 69 4PY 0.00000 0.00033 0.00000 0.00000 0.00001 70 4PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 71 5XX 0.00000 0.00000 0.00747 -0.00099 0.00001 72 5YY 0.00000 0.00003 0.00750 -0.00100 0.00000 73 5ZZ 0.00000 0.00002 0.00746 -0.00102 0.00001 74 5XY -0.00005 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00003 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00002 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.99521 78 2S 0.00003 0.00000 0.00000 0.00000 0.01514 79 2PX 0.00001 -0.00001 0.00000 0.00000 -0.00002 80 2PY 0.00000 0.00001 0.00000 0.00000 -0.00004 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00004 0.00003 -0.00001 -0.00001 -0.02104 83 3PX -0.00006 0.00008 -0.00001 -0.00001 0.00003 84 3PY 0.00003 -0.00003 -0.00001 -0.00001 0.00005 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00057 -0.00012 0.00002 0.00001 0.00184 87 4PX 0.00026 -0.00023 0.00001 0.00001 -0.00004 88 4PY -0.00019 0.00025 0.00000 0.00000 -0.00006 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00005 0.00002 0.00001 0.00000 0.00752 91 5YY 0.00010 -0.00003 0.00001 0.00001 0.00750 92 5ZZ 0.00007 -0.00001 0.00001 0.00000 0.00753 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 0.00001 -0.03969 97 2S -0.00003 0.00000 0.00000 0.00000 -0.00060 98 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00003 0.00003 -0.00001 -0.00001 0.00084 102 3PX -0.00006 -0.00008 0.00001 0.00001 0.00000 103 3PY -0.00003 -0.00003 -0.00001 -0.00001 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00056 -0.00013 0.00002 0.00001 -0.00008 106 4PX 0.00026 0.00022 -0.00001 -0.00001 0.00002 107 4PY 0.00019 0.00025 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX -0.00005 0.00002 0.00001 0.00000 -0.00030 110 5YY -0.00010 -0.00003 0.00001 0.00001 -0.00030 111 5ZZ -0.00007 -0.00001 0.00001 0.00000 -0.00030 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 0.71081 0.69611 0.00000 0.00000 0.00000 116 2S 0.02337 0.02271 -0.00001 -0.00001 -0.00001 117 3S -0.03193 -0.03069 0.00002 0.00002 0.00002 118 4S -0.03219 -0.03093 0.00003 0.00002 0.00001 119 5S -0.01587 -0.01614 0.00002 0.00002 -0.00003 120 6S -0.02195 -0.01826 0.00003 0.00002 0.00014 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 -0.00005 -0.00005 0.00000 0.00000 0.00000 125 8PY -0.00007 -0.00005 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00028 0.00024 0.00001 0.00001 -0.00001 128 9PY 0.00035 0.00028 0.00001 0.00001 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX -0.00090 -0.00061 -0.00001 -0.00001 0.00002 131 10PY -0.00102 -0.00075 0.00001 0.00000 0.00001 132 10PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 166 167 168 169 170 166 11XY 1.98202 167 11XZ 0.00000 1.98255 168 11YZ 0.00000 0.00000 1.98228 169 12XX 0.00000 0.00000 0.00000 0.08611 170 12YY 0.00000 0.00000 0.00000 0.02775 0.08973 171 12ZZ 0.00000 0.00000 0.00000 0.02738 0.02763 172 12XY 0.00867 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00827 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00840 0.00000 0.00000 171 172 173 174 171 12ZZ 0.08303 172 12XY 0.00000 0.00297 173 12XZ 0.00000 0.00000 0.00169 174 12YZ 0.00000 0.00000 0.00000 0.00263 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99023 3 2PX 1.98737 4 2PY 1.98861 5 2PZ 1.98732 6 3S 0.87213 7 3PX 0.41340 8 3PY 0.50668 9 3PZ 0.32806 10 4S -0.04365 11 4PX 0.09029 12 4PY 0.05111 13 4PZ 0.06750 14 5XX 0.01705 15 5YY 0.06026 16 5ZZ -0.01415 17 5XY 0.08158 18 5XZ 0.07699 19 5YZ 0.04693 20 2 Al 1S 1.99884 21 2S 1.99023 22 2PX 1.98737 23 2PY 1.98861 24 2PZ 1.98732 25 3S 0.87213 26 3PX 0.41340 27 3PY 0.50668 28 3PZ 0.32805 29 4S -0.04365 30 4PX 0.09029 31 4PY 0.05111 32 4PZ 0.06750 33 5XX 0.01705 34 5YY 0.06026 35 5ZZ -0.01415 36 5XY 0.08158 37 5XZ 0.07699 38 5YZ 0.04693 39 3 Cl 1S 1.99865 40 2S 1.98851 41 2PX 1.99011 42 2PY 1.99201 43 2PZ 1.99084 44 3S 1.45640 45 3PX 1.17164 46 3PY 1.30764 47 3PZ 1.20281 48 4S 0.53796 49 4PX 0.45260 50 4PY 0.61835 51 4PZ 0.47728 52 5XX -0.00395 53 5YY -0.02386 54 5ZZ -0.00653 55 5XY 0.00074 56 5XZ 0.00701 57 5YZ 0.00167 58 4 Cl 1S 1.99865 59 2S 1.98851 60 2PX 1.99011 61 2PY 1.99201 62 2PZ 1.99084 63 3S 1.45640 64 3PX 1.17164 65 3PY 1.30764 66 3PZ 1.20282 67 4S 0.53796 68 4PX 0.45260 69 4PY 0.61835 70 4PZ 0.47728 71 5XX -0.00395 72 5YY -0.02386 73 5ZZ -0.00653 74 5XY 0.00074 75 5XZ 0.00701 76 5YZ 0.00167 77 5 Cl 1S 1.99864 78 2S 1.98843 79 2PX 1.99136 80 2PY 1.99030 81 2PZ 1.99172 82 3S 1.45730 83 3PX 1.24348 84 3PY 1.14272 85 3PZ 1.25909 86 4S 0.53756 87 4PX 0.57017 88 4PY 0.41945 89 4PZ 0.63761 90 5XX -0.01762 91 5YY -0.00224 92 5ZZ -0.02042 93 5XY 0.00396 94 5XZ 0.00043 95 5YZ 0.00167 96 6 Cl 1S 1.99864 97 2S 1.98843 98 2PX 1.99136 99 2PY 1.99030 100 2PZ 1.99172 101 3S 1.45729 102 3PX 1.24349 103 3PY 1.14272 104 3PZ 1.25909 105 4S 0.53756 106 4PX 0.57017 107 4PY 0.41945 108 4PZ 0.63761 109 5XX -0.01762 110 5YY -0.00224 111 5ZZ -0.02042 112 5XY 0.00396 113 5XZ 0.00043 114 5YZ 0.00167 115 7 Br 1S 2.00285 116 2S 2.19083 117 3S 0.73284 118 4S 1.66310 119 5S 1.19809 120 6S 0.70277 121 7PX 1.99708 122 7PY 1.99696 123 7PZ 1.99728 124 8PX 1.99326 125 8PY 1.99273 126 8PZ 1.99368 127 9PX 0.96754 128 9PY 0.91279 129 9PZ 0.99653 130 10PX 0.78538 131 10PY 0.68510 132 10PZ 0.89284 133 11XX 1.05636 134 11YY 1.05594 135 11ZZ 1.05674 136 11XY 1.99036 137 11XZ 1.99079 138 11YZ 1.99062 139 12XX 0.08318 140 12YY 0.09994 141 12ZZ 0.07288 142 12XY 0.01764 143 12XZ 0.01096 144 12YZ 0.01291 145 8 Br 1S 2.00285 146 2S 2.19083 147 3S 0.73284 148 4S 1.66310 149 5S 1.19809 150 6S 0.70277 151 7PX 1.99708 152 7PY 1.99696 153 7PZ 1.99728 154 8PX 1.99326 155 8PY 1.99273 156 8PZ 1.99368 157 9PX 0.96754 158 9PY 0.91279 159 9PZ 0.99653 160 10PX 0.78539 161 10PY 0.68509 162 10PZ 0.89284 163 11XX 1.05636 164 11YY 1.05594 165 11ZZ 1.05674 166 11XY 1.99036 167 11XZ 1.99079 168 11YZ 1.99062 169 12XX 0.08318 170 12YY 0.09994 171 12ZZ 0.07288 172 12XY 0.01764 173 12XZ 0.01096 174 12YZ 0.01291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273864 -0.033710 0.196949 0.196945 0.414405 -0.003898 2 Al -0.033710 11.273861 0.196942 0.196950 -0.003899 0.414404 3 Cl 0.196949 0.196942 16.891878 -0.048866 -0.019351 -0.019352 4 Cl 0.196945 0.196950 -0.048866 16.891863 -0.019350 -0.019353 5 Cl 0.414405 -0.003899 -0.019351 -0.019350 16.839490 -0.000012 6 Cl -0.003898 0.414404 -0.019352 -0.019353 -0.000012 16.839498 7 Br -0.003739 0.465741 -0.019159 -0.019159 -0.000003 -0.017664 8 Br 0.465741 -0.003739 -0.019161 -0.019161 -0.017664 -0.000003 7 8 1 Al -0.003739 0.465741 2 Al 0.465741 -0.003739 3 Cl -0.019159 -0.019161 4 Cl -0.019159 -0.019161 5 Cl -0.000003 -0.017664 6 Cl -0.017664 -0.000003 7 Br 34.733950 -0.000016 8 Br -0.000016 34.733961 Mulliken charges: 1 1 Al 0.493445 2 Al 0.493449 3 Cl -0.159880 4 Cl -0.159869 5 Cl -0.193615 6 Cl -0.193619 7 Br -0.139952 8 Br -0.139958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493445 2 Al 0.493449 3 Cl -0.159880 4 Cl -0.159869 5 Cl -0.193615 6 Cl -0.193619 7 Br -0.139952 8 Br -0.139958 Electronic spatial extent (au): = 4781.3883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.1367 Z= -0.0001 Tot= 1.1367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8434 YY= -118.5405 ZZ= -108.9130 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4111 YY= -3.1082 ZZ= 6.5193 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -93.1723 ZZZ= -0.0003 XYY= -0.0005 XXY= -39.5878 XXZ= 0.0001 XZZ= -0.0005 YZZ= -23.7979 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3264.9931 YYYY= -1460.0727 ZZZZ= -523.5060 XXXY= 0.0017 XXXZ= -0.0025 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -0.0018 ZZZY= 0.0000 XXYY= -788.3294 XXZZ= -610.5582 YYZZ= -336.9097 XXYZ= 0.0001 YYXZ= -0.0013 ZZXY= -0.0003 N-N= 1.675076583160D+03 E-N=-2.114628020030D+04 KE= 7.430276188384D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.928968 583.736862 2 O -482.928854 583.705739 3 O -101.604067 136.906416 4 O -101.604065 136.906433 5 O -101.549760 136.906799 6 O -101.549759 136.906801 7 O -61.891928 119.407477 8 O -61.890838 119.465294 9 O -56.408257 117.126648 10 O -56.408226 117.127951 11 O -56.406462 117.137357 12 O -56.406409 117.139451 13 O -56.406381 117.143084 14 O -56.406369 117.143535 15 O -56.169323 79.149923 16 O -56.169316 79.150766 17 O -9.524453 21.541658 18 O -9.524430 21.542236 19 O -9.468388 21.543897 20 O -9.468382 21.543972 21 O -8.600847 27.590014 22 O -8.600507 27.599289 23 O -7.283183 20.531688 24 O -7.283159 20.536181 25 O -7.282443 20.540433 26 O -7.282439 20.542399 27 O -7.278944 20.545076 28 O -7.278911 20.550668 29 O -7.228762 20.537702 30 O -7.228761 20.537839 31 O -7.224133 20.549283 32 O -7.224129 20.549775 33 O -7.223938 20.547127 34 O -7.223934 20.547822 35 O -6.549676 26.129628 36 O -6.549673 26.129869 37 O -6.543064 26.145270 38 O -6.543061 26.145329 39 O -6.542805 26.142904 40 O -6.542801 26.143669 41 O -4.247039 10.772408 42 O -4.247036 10.773552 43 O -2.801579 9.815851 44 O -2.801577 9.815872 45 O -2.800794 9.808002 46 O -2.800758 9.807743 47 O -2.798908 9.806576 48 O -2.798899 9.808121 49 O -2.666162 21.384403 50 O -2.666160 21.384421 51 O -2.664180 21.394554 52 O -2.664178 21.394554 53 O -2.663977 21.394149 54 O -2.663974 21.394253 55 O -2.658710 21.403023 56 O -2.658708 21.403024 57 O -2.658704 21.402996 58 O -2.658702 21.403005 59 O -0.903501 2.897794 60 O -0.880880 3.162927 61 O -0.830885 3.065569 62 O -0.829317 3.100616 63 O -0.783370 3.748708 64 O -0.782599 3.769521 65 O -0.504652 2.049047 66 O -0.502985 2.144425 67 O -0.456806 2.094019 68 O -0.429960 2.110346 69 O -0.421775 2.211813 70 O -0.407406 2.450286 71 O -0.406053 2.339409 72 O -0.394713 2.277988 73 O -0.386426 2.410865 74 O -0.370774 2.504986 75 O -0.348694 2.206788 76 O -0.347695 2.216021 77 O -0.344556 2.275207 78 O -0.344080 2.297258 79 O -0.322652 2.408985 80 O -0.322624 2.390266 81 O -0.319716 2.415659 82 O -0.318211 2.448820 83 V -0.052917 2.398581 84 V -0.037191 2.677141 85 V -0.025647 1.505056 86 V 0.018064 1.251618 87 V 0.022689 1.670975 88 V 0.031936 1.641154 89 V 0.036013 1.492712 90 V 0.056932 1.315277 91 V 0.081057 1.170998 92 V 0.118624 1.090362 93 V 0.128390 1.433272 94 V 0.148899 1.212402 95 V 0.149523 1.488442 96 V 0.173206 1.543313 97 V 0.176947 1.502349 98 V 0.193086 1.138728 99 V 0.261730 1.495101 100 V 0.293995 1.568860 101 V 0.297712 2.082852 102 V 0.313372 1.944039 103 V 0.317895 1.814386 104 V 0.328185 1.642846 105 V 0.341210 1.923461 106 V 0.365539 2.078053 107 V 0.374934 1.409700 108 V 0.386453 1.910945 109 V 0.388782 2.302015 110 V 0.413517 1.922566 111 V 0.418109 2.324277 112 V 0.433662 2.178604 113 V 0.442175 2.292257 114 V 0.442842 2.213889 115 V 0.446728 2.361831 116 V 0.465133 2.117743 117 V 0.465607 2.887139 118 V 0.477845 2.546380 119 V 0.502379 2.375496 120 V 0.518023 2.450766 121 V 0.528263 2.410627 122 V 0.543108 2.496627 123 V 0.544209 2.689367 124 V 0.544792 2.900592 125 V 0.553631 2.419721 126 V 0.557745 2.469339 127 V 0.562687 2.585834 128 V 0.576278 2.289070 129 V 0.577312 3.105502 130 V 0.612115 2.551465 131 V 0.614450 3.081819 132 V 0.642552 3.322604 133 V 0.647390 3.165805 134 V 0.651346 2.732886 135 V 0.654437 3.113539 136 V 0.658750 2.704081 137 V 0.670139 2.898765 138 V 0.707872 3.045763 139 V 0.725308 2.843988 140 V 0.754665 2.635457 141 V 0.806562 2.698955 142 V 0.825330 2.638797 143 V 0.847739 2.730408 144 V 0.853026 2.622543 145 V 0.864037 2.639408 146 V 0.865442 2.640429 147 V 0.868761 2.652389 148 V 0.896349 2.798208 149 V 0.900677 2.807845 150 V 0.917330 2.769663 151 V 0.961289 2.665059 152 V 0.962889 2.928183 153 V 0.965517 2.670354 154 V 0.967465 3.032110 155 V 1.011581 2.898807 156 V 1.022713 2.898469 157 V 1.092042 3.127937 158 V 1.097236 2.790832 159 V 1.104188 3.167764 160 V 1.151797 2.937908 161 V 1.261947 3.169135 162 V 1.265038 3.170645 163 V 1.675405 6.579315 164 V 1.730738 6.613611 165 V 2.044481 6.206702 166 V 2.050012 6.104542 167 V 4.207115 14.881980 168 V 4.237130 14.816359 169 V 4.276710 14.825508 170 V 4.279494 14.812877 171 V 8.733055 33.734396 172 V 8.795520 33.920707 173 V 75.695168 347.333003 174 V 76.893262 351.998625 Total kinetic energy from orbitals= 7.430276188384D+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 -55.45022 2 Al 1 S Cor( 2S) 1.99946 -4.93064 3 Al 1 S Val( 3S) 0.62075 -0.22104 4 Al 1 S Ryd( 4S) 0.00097 0.17186 5 Al 1 S Ryd( 5S) 0.00001 1.97333 6 Al 1 px Cor( 2p) 1.99992 -2.79790 7 Al 1 px Val( 3p) 0.32202 -0.05076 8 Al 1 px Ryd( 4p) 0.00542 0.17030 9 Al 1 py Cor( 2p) 1.99996 -2.79498 10 Al 1 py Val( 3p) 0.34873 -0.03229 11 Al 1 py Ryd( 4p) 0.00834 0.17304 12 Al 1 pz Cor( 2p) 1.99992 -2.79960 13 Al 1 pz Val( 3p) 0.30033 -0.05837 14 Al 1 pz Ryd( 4p) 0.00421 0.14703 15 Al 1 dxy Ryd( 3d) 0.01365 0.51516 16 Al 1 dxz Ryd( 3d) 0.01133 0.51021 17 Al 1 dyz Ryd( 3d) 0.00907 0.41730 18 Al 1 dx2y2 Ryd( 3d) 0.01551 0.48570 19 Al 1 dz2 Ryd( 3d) 0.00489 0.47544 20 Al 2 S Cor( 1S) 2.00000 -55.45023 21 Al 2 S Cor( 2S) 1.99946 -4.93063 22 Al 2 S Val( 3S) 0.62075 -0.22104 23 Al 2 S Ryd( 4S) 0.00097 0.17186 24 Al 2 S Ryd( 5S) 0.00001 1.97333 25 Al 2 px Cor( 2p) 1.99992 -2.79790 26 Al 2 px Val( 3p) 0.32202 -0.05076 27 Al 2 px Ryd( 4p) 0.00542 0.17030 28 Al 2 py Cor( 2p) 1.99996 -2.79498 29 Al 2 py Val( 3p) 0.34873 -0.03229 30 Al 2 py Ryd( 4p) 0.00834 0.17304 31 Al 2 pz Cor( 2p) 1.99992 -2.79960 32 Al 2 pz Val( 3p) 0.30033 -0.05838 33 Al 2 pz Ryd( 4p) 0.00421 0.14703 34 Al 2 dxy Ryd( 3d) 0.01365 0.51516 35 Al 2 dxz Ryd( 3d) 0.01133 0.51021 36 Al 2 dyz Ryd( 3d) 0.00907 0.41730 37 Al 2 dx2y2 Ryd( 3d) 0.01551 0.48570 38 Al 2 dz2 Ryd( 3d) 0.00489 0.47544 39 Cl 3 S Cor( 1S) 2.00000 -100.50935 40 Cl 3 S Cor( 2S) 1.99979 -10.28391 41 Cl 3 S Val( 3S) 1.86797 -1.12274 42 Cl 3 S Ryd( 4S) 0.00063 0.72599 43 Cl 3 S Ryd( 5S) 0.00001 4.20440 44 Cl 3 px Cor( 2p) 1.99994 -7.27824 45 Cl 3 px Val( 3p) 1.76720 -0.40816 46 Cl 3 px Ryd( 4p) 0.00017 0.66339 47 Cl 3 py Cor( 2p) 1.99999 -7.27441 48 Cl 3 py Val( 3p) 1.95252 -0.39084 49 Cl 3 py Ryd( 4p) 0.00013 0.53046 50 Cl 3 pz Cor( 2p) 1.99997 -7.27770 51 Cl 3 pz Val( 3p) 1.83905 -0.41718 52 Cl 3 pz Ryd( 4p) 0.00024 0.53798 53 Cl 3 dxy Ryd( 3d) 0.00030 0.82177 54 Cl 3 dxz Ryd( 3d) 0.00335 0.98223 55 Cl 3 dyz Ryd( 3d) 0.00120 0.81861 56 Cl 3 dx2y2 Ryd( 3d) 0.00046 0.87224 57 Cl 3 dz2 Ryd( 3d) 0.00193 0.84526 58 Cl 4 S Cor( 1S) 2.00000 -100.50935 59 Cl 4 S Cor( 2S) 1.99979 -10.28391 60 Cl 4 S Val( 3S) 1.86797 -1.12275 61 Cl 4 S Ryd( 4S) 0.00063 0.72599 62 Cl 4 S Ryd( 5S) 0.00001 4.20440 63 Cl 4 px Cor( 2p) 1.99994 -7.27824 64 Cl 4 px Val( 3p) 1.76720 -0.40816 65 Cl 4 px Ryd( 4p) 0.00017 0.66339 66 Cl 4 py Cor( 2p) 1.99999 -7.27441 67 Cl 4 py Val( 3p) 1.95252 -0.39085 68 Cl 4 py Ryd( 4p) 0.00013 0.53046 69 Cl 4 pz Cor( 2p) 1.99997 -7.27770 70 Cl 4 pz Val( 3p) 1.83905 -0.41718 71 Cl 4 pz Ryd( 4p) 0.00024 0.53797 72 Cl 4 dxy Ryd( 3d) 0.00030 0.82176 73 Cl 4 dxz Ryd( 3d) 0.00335 0.98224 74 Cl 4 dyz Ryd( 3d) 0.00120 0.81861 75 Cl 4 dx2y2 Ryd( 3d) 0.00046 0.87224 76 Cl 4 dz2 Ryd( 3d) 0.00193 0.84526 77 Cl 5 S Cor( 1S) 2.00000 -100.47662 78 Cl 5 S Cor( 2S) 1.99978 -10.19447 79 Cl 5 S Val( 3S) 1.88737 -1.08700 80 Cl 5 S Ryd( 4S) 0.00018 0.70492 81 Cl 5 S Ryd( 5S) 0.00002 4.25632 82 Cl 5 px Cor( 2p) 1.99998 -7.22076 83 Cl 5 px Val( 3p) 1.89796 -0.34187 84 Cl 5 px Ryd( 4p) 0.00037 0.59000 85 Cl 5 py Cor( 2p) 1.99995 -7.22360 86 Cl 5 py Val( 3p) 1.77520 -0.36431 87 Cl 5 py Ryd( 4p) 0.00114 0.51669 88 Cl 5 pz Cor( 2p) 1.99999 -7.22020 89 Cl 5 pz Val( 3p) 1.92519 -0.33753 90 Cl 5 pz Ryd( 4p) 0.00036 0.51492 91 Cl 5 dxy Ryd( 3d) 0.00198 0.97466 92 Cl 5 dxz Ryd( 3d) 0.00024 0.86369 93 Cl 5 dyz Ryd( 3d) 0.00103 0.88704 94 Cl 5 dx2y2 Ryd( 3d) 0.00182 0.95925 95 Cl 5 dz2 Ryd( 3d) 0.00081 0.91726 96 Cl 6 S Cor( 1S) 2.00000 -100.47662 97 Cl 6 S Cor( 2S) 1.99978 -10.19446 98 Cl 6 S Val( 3S) 1.88737 -1.08699 99 Cl 6 S Ryd( 4S) 0.00018 0.70493 100 Cl 6 S Ryd( 5S) 0.00002 4.25633 101 Cl 6 px Cor( 2p) 1.99998 -7.22076 102 Cl 6 px Val( 3p) 1.89797 -0.34186 103 Cl 6 px Ryd( 4p) 0.00037 0.59000 104 Cl 6 py Cor( 2p) 1.99995 -7.22360 105 Cl 6 py Val( 3p) 1.77519 -0.36431 106 Cl 6 py Ryd( 4p) 0.00114 0.51669 107 Cl 6 pz Cor( 2p) 1.99999 -7.22020 108 Cl 6 pz Val( 3p) 1.92520 -0.33753 109 Cl 6 pz Ryd( 4p) 0.00036 0.51492 110 Cl 6 dxy Ryd( 3d) 0.00198 0.97465 111 Cl 6 dxz Ryd( 3d) 0.00024 0.86369 112 Cl 6 dyz Ryd( 3d) 0.00103 0.88704 113 Cl 6 dx2y2 Ryd( 3d) 0.00182 0.95926 114 Cl 6 dz2 Ryd( 3d) 0.00081 0.91727 115 Br 7 S Cor( 1S) 2.00000 -476.56998 116 Br 7 S Cor( 2S) 1.99992 -68.05920 117 Br 7 S Cor( 3S) 1.99979 -8.33302 118 Br 7 S Val( 4S) 1.88563 -1.14604 119 Br 7 S Ryd( 6S) 0.00021 19.40286 120 Br 7 S Ryd( 5S) 0.00018 0.57773 121 Br 7 S Ryd( 8S) 0.00000 45.00089 122 Br 7 S Ryd( 7S) 0.00000 21.82829 123 Br 7 px Cor( 2p) 1.99999 -55.10213 124 Br 7 px Cor( 3p) 1.99995 -7.84344 125 Br 7 px Val( 4p) 1.84784 -0.32326 126 Br 7 px Ryd( 5p) 0.00033 0.74029 127 Br 7 py Cor( 2p) 1.99999 -55.10286 128 Br 7 py Cor( 3p) 1.99992 -7.84570 129 Br 7 py Val( 4p) 1.75243 -0.33482 130 Br 7 py Ryd( 5p) 0.00066 0.77039 131 Br 7 pz Cor( 2p) 2.00000 -55.10157 132 Br 7 pz Cor( 3p) 1.99998 -7.84200 133 Br 7 pz Val( 4p) 1.91227 -0.31637 134 Br 7 pz Ryd( 5p) 0.00020 0.55750 135 Br 7 dxy Cor( 3d) 1.99996 -2.66408 136 Br 7 dxy Ryd( 4d) 0.00240 0.69863 137 Br 7 dxz Cor( 3d) 1.99999 -2.66037 138 Br 7 dxz Ryd( 4d) 0.00076 0.47836 139 Br 7 dyz Cor( 3d) 1.99999 -2.66250 140 Br 7 dyz Ryd( 4d) 0.00176 0.51482 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66399 142 Br 7 dx2y2 Ryd( 4d) 0.00243 0.58240 143 Br 7 dz2 Cor( 3d) 1.99998 -2.66065 144 Br 7 dz2 Ryd( 4d) 0.00076 0.54769 145 Br 8 S Cor( 1S) 2.00000 -476.56998 146 Br 8 S Cor( 2S) 1.99992 -68.05921 147 Br 8 S Cor( 3S) 1.99979 -8.33300 148 Br 8 S Val( 4S) 1.88563 -1.14603 149 Br 8 S Ryd( 6S) 0.00021 19.40274 150 Br 8 S Ryd( 5S) 0.00018 0.57788 151 Br 8 S Ryd( 8S) 0.00000 45.00037 152 Br 8 S Ryd( 7S) 0.00000 21.82880 153 Br 8 px Cor( 2p) 1.99999 -55.10214 154 Br 8 px Cor( 3p) 1.99995 -7.84343 155 Br 8 px Val( 4p) 1.84785 -0.32326 156 Br 8 px Ryd( 5p) 0.00033 0.74029 157 Br 8 py Cor( 2p) 1.99999 -55.10286 158 Br 8 py Cor( 3p) 1.99992 -7.84569 159 Br 8 py Val( 4p) 1.75242 -0.33482 160 Br 8 py Ryd( 5p) 0.00066 0.77041 161 Br 8 pz Cor( 2p) 2.00000 -55.10157 162 Br 8 pz Cor( 3p) 1.99998 -7.84198 163 Br 8 pz Val( 4p) 1.91227 -0.31637 164 Br 8 pz Ryd( 5p) 0.00020 0.55750 165 Br 8 dxy Cor( 3d) 1.99996 -2.66408 166 Br 8 dxy Ryd( 4d) 0.00240 0.69862 167 Br 8 dxz Cor( 3d) 1.99999 -2.66036 168 Br 8 dxz Ryd( 4d) 0.00076 0.47836 169 Br 8 dyz Cor( 3d) 1.99999 -2.66250 170 Br 8 dyz Ryd( 4d) 0.00176 0.51482 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.66398 172 Br 8 dx2y2 Ryd( 4d) 0.00243 0.58241 173 Br 8 dz2 Cor( 3d) 1.99998 -2.66065 174 Br 8 dz2 Ryd( 4d) 0.00076 0.54769 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 1.33551 9.99925 1.59183 0.07340 11.66449 Al 2 1.33551 9.99925 1.59183 0.07340 11.66449 Cl 3 -0.43484 9.99969 7.42674 0.00841 17.43484 Cl 4 -0.43484 9.99969 7.42674 0.00841 17.43484 Cl 5 -0.49336 9.99970 7.48573 0.00794 17.49336 Cl 6 -0.49336 9.99970 7.48573 0.00794 17.49336 Br 7 -0.40731 27.99945 7.39817 0.00969 35.40731 Br 8 -0.40732 27.99945 7.39817 0.00969 35.40732 ======================================================================= * Total * 0.00000 115.99618 47.80493 0.19889 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80493 ( 99.5936% of 48) Natural Minimal Basis 163.80111 ( 99.8787% of 164) Natural Rydberg Basis 0.19889 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.97)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( 1.89)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.89)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) 1.90 162.96570 1.03430 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99615 ( 99.997% of 116) Valence Lewis 46.96955 ( 97.853% of 48) ================== ============================ Total Lewis 162.96570 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84557 ( 0.516% of 164) Rydberg non-Lewis 0.18873 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03430 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96830) BD ( 1)Al 1 -Cl 3 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 0.0002 0.6894 0.0483 0.0082 -0.1494 -0.0095 0.0874 0.0446 ( 88.01%) 0.9381*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 -0.5241 0.0048 0.0016 -0.0305 -0.0021 0.0101 0.0177 2. (1.96830) BD ( 1)Al 1 -Cl 4 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 -0.0002 -0.6894 -0.0483 0.0082 0.1494 0.0095 0.0874 0.0446 ( 88.01%) 0.9381*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 0.5241 -0.0048 0.0016 0.0305 0.0021 0.0101 0.0177 3. (1.97652) BD ( 1)Al 1 -Cl 5 ( 17.24%) 0.4152*Al 1 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 -0.3827 -0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 -0.1021 0.0000 0.0000 0.1048 0.0723 ( 82.76%) 0.9097*Cl 5 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 0.3522 -0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0237 0.0209 4. (1.97156) BD ( 1)Al 1 -Br 8 ( 20.26%) 0.4501*Al 1 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 0.0001 0.4833 0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 -0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 79.74%) 0.8930*Br 8 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 -0.4764 -0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 5. (1.96830) BD ( 1)Al 2 -Cl 3 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0353 0.0026 -0.0002 -0.6894 -0.0483 0.0082 -0.1494 0.0095 -0.0874 -0.0446 ( 88.01%) 0.9381*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 0.5241 -0.0048 0.0016 -0.0305 0.0021 -0.0101 -0.0177 6. (1.96830) BD ( 1)Al 2 -Cl 4 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0354 0.0026 0.0002 0.6894 0.0483 0.0082 0.1494 -0.0095 -0.0874 -0.0446 ( 88.01%) 0.9381*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 -0.5241 0.0048 0.0016 0.0305 -0.0021 -0.0101 -0.0177 7. (1.97652) BD ( 1)Al 2 -Cl 6 ( 17.24%) 0.4152*Al 2 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 0.3827 0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 0.1021 0.0000 0.0000 0.1048 0.0723 ( 82.76%) 0.9097*Cl 6 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 -0.3522 0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0237 0.0209 8. (1.97156) BD ( 1)Al 2 -Br 7 ( 20.26%) 0.4501*Al 2 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 -0.0001 -0.4834 -0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 79.74%) 0.8930*Br 7 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 0.4765 0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 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. (1.99945) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0001 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. (1.99945) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 16. (1.99992) CR ( 3)Al 2 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 17. (1.99996) 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. (1.99998) 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. (1.99998) 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 0.0001 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. (1.99995) 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 0.0000 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. (1.99992) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99998) 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. (1.99996) 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. (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 0.0002 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. (1.99998) 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. (1.99992) 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 -0.0001 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. (1.99995) 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 0.0000 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. (1.99992) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99998) 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. (1.99996) 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. (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 -0.0002 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. (1.99998) 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. (1.98251) LP ( 1)Cl 3 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7428 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0004 0.0001 0.6689 -0.0040 0.0000 0.0000 0.0012 0.0005 -0.0168 68. (1.95398) LP ( 2)Cl 3 s( 0.01%)p99.99( 99.93%)d 3.93( 0.05%) 0.0000 0.0000 0.0115 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9986 -0.0056 0.0000 -0.0451 -0.0008 0.0000 0.0000 0.0227 0.0009 0.0017 69. (1.98251) LP ( 1)Cl 4 s( 55.19%)p 0.81( 44.79%)d 0.00( 0.03%) 0.0000 -0.0002 0.7428 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0004 -0.0001 -0.6689 0.0040 0.0000 0.0000 -0.0012 0.0005 -0.0168 70. (1.95398) LP ( 2)Cl 4 s( 0.01%)p99.99( 99.93%)d 3.93( 0.05%) 0.0000 0.0000 0.0115 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9986 -0.0056 0.0000 0.0451 0.0008 0.0000 0.0000 -0.0227 0.0009 0.0017 71. (1.98408) LP ( 1)Cl 5 s( 71.17%)p 0.40( 28.82%)d 0.00( 0.02%) 0.0000 -0.0004 0.8436 0.0003 0.0013 0.0001 0.2187 -0.0030 0.0002 0.4902 -0.0079 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0000 0.0071 0.0065 72. (1.93265) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 0.9094 0.0098 0.0000 -0.4149 -0.0044 0.0000 -0.0001 0.0000 -0.0156 0.0000 0.0000 -0.0192 0.0003 73. (1.92662) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0102 -0.0224 0.0000 0.0000 74. (1.98408) LP ( 1)Cl 6 s( 71.17%)p 0.40( 28.82%)d 0.00( 0.02%) 0.0000 -0.0004 0.8436 0.0003 0.0013 -0.0001 -0.2186 0.0030 0.0002 0.4902 -0.0079 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0071 0.0065 75. (1.93265) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 -0.9094 -0.0098 0.0000 -0.4149 -0.0044 0.0000 0.0001 0.0000 0.0156 0.0000 0.0000 -0.0192 0.0003 76. (1.92662) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0102 -0.0224 0.0000 0.0000 77. (1.98213) LP ( 1)Br 7 s( 75.67%)p 0.32( 24.32%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8699 0.0044 0.0001 0.0000 0.0000 0.0000 0.0002 -0.2604 -0.0021 -0.0001 0.0002 -0.4188 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0044 78. (1.92328) LP ( 2)Br 7 s( 0.01%)p99.99( 99.87%)d10.70( 0.12%) 0.0000 0.0000 0.0000 0.0105 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8388 0.0063 0.0000 0.0000 0.5432 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0320 0.0000 0.0012 79. (1.91484) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0002 0.0194 -0.0003 0.0297 0.0000 0.0000 0.0000 0.0000 80. (1.98214) LP ( 1)Br 8 s( 75.67%)p 0.32( 24.32%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8699 0.0044 0.0001 0.0000 0.0000 0.0000 -0.0002 0.2603 0.0021 -0.0001 0.0002 -0.4188 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0044 81. (1.92328) LP ( 2)Br 8 s( 0.01%)p99.99( 99.87%)d10.73( 0.12%) 0.0000 0.0000 0.0000 0.0105 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.8388 -0.0063 0.0000 0.0000 0.5431 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0125 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0320 0.0000 0.0012 82. (1.91484) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0002 -0.0194 -0.0003 0.0297 0.0000 0.0000 0.0000 0.0000 83. (0.02715) RY*( 1)Al 1 s( 0.09%)p99.99( 20.60%)d99.99( 79.30%) 0.0000 0.0000 0.0284 0.0074 -0.0092 0.0000 0.1931 -0.3858 0.0000 0.0564 -0.1293 0.0000 0.0000 0.0000 -0.0582 0.0000 0.0000 0.8432 0.2804 84. (0.02375) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.88%)d 3.79( 79.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2207 -0.4001 0.0000 0.8895 -0.0044 0.0000 0.0000 85. (0.01894) RY*( 3)Al 1 s( 0.06%)p99.99( 31.76%)d99.99( 68.18%) 0.0000 0.0000 0.0081 0.0220 -0.0069 0.0000 0.0473 -0.1012 0.0000 -0.1616 0.5282 0.0000 0.0000 0.0000 0.8210 0.0000 0.0000 0.0760 0.0447 86. (0.00910) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.0566 0.0000 0.0265 0.9979 0.0000 0.0000 87. (0.00455) RY*( 5)Al 1 s( 0.39%)p99.99( 70.32%)d75.52( 29.29%) 0.0000 0.0000 0.0064 0.0616 -0.0066 0.0000 -0.0041 -0.2831 0.0000 0.0275 0.7888 0.0000 0.0000 0.0000 -0.5353 0.0000 0.0000 -0.0634 0.0482 88. (0.00305) RY*( 6)Al 1 s( 4.32%)p 8.42( 36.37%)d13.74( 59.31%) 0.0000 0.0000 0.0196 0.2067 -0.0084 0.0000 0.0127 -0.5562 0.0000 -0.0076 -0.2326 0.0000 0.0000 0.0000 0.0858 0.0000 0.0000 -0.4858 0.5914 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.9122 0.0000 0.4043 -0.0628 0.0000 0.0000 90. (0.00179) RY*( 8)Al 1 s( 7.48%)p 4.98( 37.28%)d 7.38( 55.24%) 0.0000 0.0000 -0.0185 0.2719 0.0231 0.0000 -0.0537 -0.5896 0.0000 -0.0107 -0.1487 0.0000 0.0000 0.0000 0.0602 0.0000 0.0000 -0.0308 -0.7402 91. (0.00061) RY*( 9)Al 1 s( 87.87%)p 0.12( 10.36%)d 0.02( 1.77%) 0.0000 0.0000 -0.0044 0.9372 -0.0158 0.0000 0.0322 0.3185 0.0000 0.0120 0.0315 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.1078 0.0752 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 93. (0.02715) RY*( 1)Al 2 s( 0.09%)p99.99( 20.60%)d99.99( 79.30%) 0.0000 0.0000 0.0284 0.0074 -0.0092 0.0000 -0.1931 0.3858 0.0000 0.0565 -0.1293 0.0000 0.0000 0.0000 0.0582 -0.0001 0.0000 0.8432 0.2804 94. (0.02375) RY*( 2)Al 2 s( 0.00%)p 1.00( 20.88%)d 3.79( 79.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2207 0.4001 0.0000 0.8895 0.0044 0.0001 0.0000 95. (0.01894) RY*( 3)Al 2 s( 0.06%)p99.99( 31.76%)d99.99( 68.18%) 0.0000 0.0000 0.0081 0.0220 -0.0069 0.0000 -0.0473 0.1013 0.0000 -0.1615 0.5282 0.0000 0.0000 0.0000 -0.8210 0.0000 0.0000 0.0759 0.0447 96. (0.00910) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.0566 0.0000 -0.0265 0.9979 0.0000 0.0000 97. (0.00455) RY*( 5)Al 2 s( 0.39%)p99.99( 70.32%)d75.52( 29.29%) 0.0000 0.0000 0.0064 0.0616 -0.0067 0.0000 0.0041 0.2831 0.0000 0.0275 0.7888 0.0000 0.0000 0.0000 0.5353 0.0000 0.0000 -0.0633 0.0482 98. (0.00305) RY*( 6)Al 2 s( 4.32%)p 8.42( 36.37%)d13.74( 59.31%) 0.0000 0.0000 0.0196 0.2067 -0.0084 0.0000 -0.0127 0.5562 0.0000 -0.0076 -0.2326 0.0000 0.0000 0.0000 -0.0858 0.0000 0.0000 -0.4858 0.5914 99. (0.00197) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0228 0.9122 0.0000 -0.4043 -0.0628 0.0000 0.0000 100. (0.00179) RY*( 8)Al 2 s( 7.48%)p 4.98( 37.28%)d 7.39( 55.24%) 0.0000 0.0000 -0.0185 0.2719 0.0231 0.0000 0.0537 0.5896 0.0000 -0.0107 -0.1488 0.0000 0.0000 0.0000 -0.0602 0.0000 0.0000 -0.0308 -0.7402 101. (0.00061) RY*( 9)Al 2 s( 87.87%)p 0.12( 10.36%)d 0.02( 1.77%) 0.0000 0.0000 -0.0044 0.9372 -0.0158 0.0000 -0.0322 -0.3185 0.0000 0.0120 0.0315 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.1078 0.0752 102. (0.00001) RY*(10)Al 2 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 103. (0.00039) RY*( 1)Cl 3 s( 0.08%)p99.99( 8.72%)d99.99( 91.20%) 0.0000 0.0000 -0.0003 0.0103 0.0257 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0798 0.0000 -0.0227 -0.2835 0.0000 0.0000 0.0772 0.4451 -0.8414 104. (0.00033) RY*( 2)Cl 3 s( 81.10%)p 0.21( 17.01%)d 0.02( 1.89%) 0.0000 0.0000 0.0007 0.8933 0.1140 0.0000 0.0000 0.0000 0.0000 -0.0016 0.1512 0.0000 0.0096 -0.3836 0.0001 0.0000 -0.0318 -0.1172 0.0641 105. (0.00029) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0068 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9779 0.2065 0.0000 0.0000 0.0000 106. (0.00025) RY*( 4)Cl 3 s( 0.00%)p 1.00( 22.94%)d 3.36( 77.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0380 -0.4774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1970 0.8555 0.0000 0.0000 0.0000 107. (0.00017) RY*( 5)Cl 3 s( 0.09%)p 4.54( 0.40%)d99.99( 99.51%) 0.0000 0.0000 -0.0010 0.0297 0.0013 0.0000 0.0000 -0.0001 0.0000 0.0221 0.0591 0.0000 0.0040 -0.0006 0.0000 0.0000 0.9790 0.1209 0.1487 108. (0.00015) RY*( 6)Cl 3 s( 14.35%)p 2.97( 42.66%)d 3.00( 42.99%) 0.0000 0.0000 -0.0083 0.3754 -0.0504 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.1611 0.0000 0.0208 0.6326 0.0000 0.0000 -0.0995 0.6346 0.1313 109. (0.00015) RY*( 7)Cl 3 s( 0.00%)p 1.00( 77.13%)d 0.30( 22.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.8780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 0.4730 0.0001 0.0000 0.0000 110. (0.00006) RY*( 8)Cl 3 s( 0.41%)p99.99( 96.87%)d 6.65( 2.72%) 111. (0.00002) RY*( 9)Cl 3 s( 8.02%)p 3.89( 31.21%)d 7.58( 60.78%) 112. (0.00000) RY*(10)Cl 3 s( 95.95%)p 0.03( 3.30%)d 0.01( 0.75%) 113. (0.00039) RY*( 1)Cl 4 s( 0.08%)p99.99( 8.72%)d99.99( 91.20%) 0.0000 0.0000 -0.0003 0.0102 0.0257 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0798 0.0000 0.0227 0.2834 0.0000 0.0000 -0.0772 0.4451 -0.8414 114. (0.00033) RY*( 2)Cl 4 s( 81.10%)p 0.21( 17.01%)d 0.02( 1.88%) 0.0000 0.0000 0.0007 0.8933 0.1140 0.0000 0.0000 0.0000 0.0000 -0.0016 0.1512 0.0000 -0.0096 0.3836 0.0002 0.0000 0.0318 -0.1172 0.0640 115. (0.00029) RY*( 3)Cl 4 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0068 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9779 0.2065 0.0000 0.0000 0.0000 116. (0.00025) RY*( 4)Cl 4 s( 0.00%)p 1.00( 22.94%)d 3.36( 77.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0380 0.4774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1970 0.8555 0.0000 0.0000 0.0000 117. (0.00017) RY*( 5)Cl 4 s( 0.09%)p 4.54( 0.40%)d99.99( 99.51%) 0.0000 0.0000 -0.0010 0.0297 0.0013 0.0000 0.0000 -0.0003 0.0000 0.0221 0.0592 0.0000 -0.0040 0.0006 0.0000 0.0001 -0.9790 0.1209 0.1487 118. (0.00015) RY*( 6)Cl 4 s( 14.35%)p 2.97( 42.65%)d 3.00( 42.99%) 0.0000 0.0000 -0.0083 0.3754 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.1611 0.0000 -0.0208 -0.6326 0.0000 0.0000 0.0996 0.6346 0.1313 119. (0.00015) RY*( 7)Cl 4 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.8781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 -0.4729 -0.0003 0.0000 0.0000 120. (0.00006) RY*( 8)Cl 4 s( 0.41%)p99.99( 96.87%)d 6.65( 2.72%) 121. (0.00002) RY*( 9)Cl 4 s( 8.02%)p 3.89( 31.21%)d 7.58( 60.78%) 122. (0.00000) RY*(10)Cl 4 s( 95.95%)p 0.03( 3.30%)d 0.01( 0.75%) 123. (0.00025) RY*( 1)Cl 5 s( 59.90%)p 0.04( 2.13%)d 0.63( 37.97%) 0.0000 0.0000 0.0014 0.7738 -0.0175 0.0000 0.0118 -0.1170 0.0000 -0.0122 -0.0857 0.0000 0.0000 0.0000 0.3905 0.0000 0.0000 0.4514 0.1529 124. (0.00013) RY*( 2)Cl 5 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0070 0.7653 -0.0001 0.2598 0.5888 0.0001 0.0001 125. (0.00014) RY*( 3)Cl 5 s( 17.14%)p 2.06( 35.34%)d 2.77( 47.53%) 0.0000 0.0000 0.0005 0.4130 0.0279 0.0000 -0.0138 -0.4794 0.0000 0.0014 -0.3512 0.0000 0.0000 0.0000 -0.2895 0.0000 0.0000 -0.6210 -0.0766 126. (0.00011) RY*( 4)Cl 5 s( 1.36%)p34.00( 46.20%)d38.60( 52.44%) 0.0000 0.0000 -0.0124 0.0920 -0.0705 0.0000 0.0238 -0.1686 0.0000 0.0391 0.6569 0.0000 0.0000 0.0001 0.4815 0.0000 0.0001 -0.3583 -0.4053 127. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 38.55%)d 1.59( 61.45%) 128. (0.00004) RY*( 6)Cl 5 s( 7.62%)p 9.58( 73.00%)d 2.54( 19.38%) 129. (0.00002) RY*( 7)Cl 5 s( 16.79%)p 2.35( 39.40%)d 2.61( 43.81%) 130. (0.00000) RY*( 8)Cl 5 s( 95.16%)p 0.04( 3.76%)d 0.01( 1.07%) 131. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 2.93%)d33.17( 97.07%) 132. (0.00000) RY*(10)Cl 5 s( 2.06%)p 0.20( 0.41%)d47.41( 97.54%) 133. (0.00025) RY*( 1)Cl 6 s( 59.90%)p 0.04( 2.13%)d 0.63( 37.97%) 0.0000 0.0000 0.0014 0.7738 -0.0175 0.0000 -0.0118 0.1170 0.0000 -0.0122 -0.0856 0.0000 0.0000 0.0000 -0.3906 0.0000 0.0000 0.4514 0.1529 134. (0.00013) RY*( 2)Cl 6 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0070 0.7653 -0.0001 -0.2598 0.5889 -0.0001 -0.0001 135. (0.00014) RY*( 3)Cl 6 s( 17.14%)p 2.06( 35.33%)d 2.77( 47.53%) 0.0000 0.0000 0.0005 0.4131 0.0279 0.0000 0.0138 0.4794 0.0000 0.0014 -0.3512 0.0000 0.0000 0.0000 0.2896 0.0000 0.0000 -0.6209 -0.0766 136. (0.00011) RY*( 4)Cl 6 s( 1.36%)p33.99( 46.20%)d38.58( 52.44%) 0.0000 0.0000 -0.0124 0.0920 -0.0705 0.0000 -0.0238 0.1686 0.0000 0.0391 0.6568 0.0000 0.0000 -0.0001 -0.4814 0.0000 -0.0001 -0.3584 -0.4053 137. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 38.56%)d 1.59( 61.44%) 138. (0.00004) RY*( 6)Cl 6 s( 7.61%)p 9.59( 73.01%)d 2.55( 19.38%) 139. (0.00002) RY*( 7)Cl 6 s( 16.78%)p 2.35( 39.40%)d 2.61( 43.81%) 140. (0.00000) RY*( 8)Cl 6 s( 95.16%)p 0.04( 3.76%)d 0.01( 1.08%) 141. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 2.93%)d33.17( 97.07%) 142. (0.00000) RY*(10)Cl 6 s( 2.06%)p 0.20( 0.40%)d47.40( 97.54%) 143. (0.00028) RY*( 1)Br 7 s( 58.69%)p 0.42( 24.73%)d 0.28( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.7659 -0.0079 0.0000 0.0000 0.0000 -0.0108 -0.4791 0.0000 0.0000 0.0085 -0.1327 0.0000 0.0000 0.0000 0.0000 0.0000 0.3145 0.0000 0.0000 0.0000 0.0000 0.0000 0.2341 0.0000 0.1098 144. (0.00021) RY*( 2)Br 7 s( 1.85%)p 8.50( 15.75%)d44.48( 82.40%) 0.0000 0.0000 0.0000 -0.0145 -0.0450 0.0942 -0.0850 -0.0140 0.0000 0.0000 -0.0171 0.0356 0.0000 0.0000 -0.0412 0.3927 0.0000 0.0000 0.0000 0.0000 0.0000 0.5569 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5387 0.0000 -0.4729 145. (0.00013) RY*( 3)Br 7 s( 1.07%)p34.91( 37.19%)d57.95( 61.74%) 0.0000 0.0000 0.0000 0.0041 0.0973 0.0337 -0.0050 -0.0005 0.0000 0.0000 0.0302 -0.3478 0.0000 0.0000 -0.0032 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2971 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7266 0.0000 0.0339 146. (0.00009) RY*( 4)Br 7 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 147. (0.00005) RY*( 5)Br 7 s( 0.00%)p 1.00( 84.32%)d 0.19( 15.68%) 148. (0.00005) RY*( 6)Br 7 s( 44.57%)p 0.58( 25.99%)d 0.66( 29.44%) 149. (0.00003) RY*( 7)Br 7 s( 31.64%)p 2.05( 64.75%)d 0.11( 3.61%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 151. (0.00000) RY*( 9)Br 7 s( 96.10%)p 0.02( 1.50%)d 0.02( 2.40%) 152. (0.00000) RY*(10)Br 7 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.03%) 153. (0.00001) RY*(11)Br 7 s( 53.54%)p 0.49( 26.40%)d 0.37( 20.06%) 154. (0.00001) RY*(12)Br 7 s( 12.60%)p 0.32( 3.98%)d 6.62( 83.42%) 155. (0.00028) RY*( 1)Br 8 s( 58.69%)p 0.42( 24.73%)d 0.28( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0140 0.7659 -0.0079 0.0000 0.0000 0.0000 0.0108 0.4791 0.0000 0.0000 0.0085 -0.1326 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3146 0.0000 0.0000 0.0000 0.0000 0.0000 0.2340 0.0000 0.1098 156. (0.00021) RY*( 2)Br 8 s( 1.85%)p 8.50( 15.75%)d44.50( 82.40%) 0.0000 0.0000 0.0000 -0.0145 -0.0450 0.0942 -0.0850 -0.0140 0.0000 0.0000 0.0171 -0.0357 0.0000 0.0000 -0.0412 0.3927 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5569 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5388 0.0000 -0.4729 157. (0.00013) RY*( 3)Br 8 s( 1.07%)p34.91( 37.19%)d57.96( 61.74%) 0.0000 0.0000 0.0000 0.0041 0.0973 0.0337 -0.0050 -0.0005 0.0000 0.0000 -0.0302 0.3478 0.0000 0.0000 -0.0032 -0.5001 0.0000 0.0000 0.0000 0.0000 0.0000 0.2972 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7266 0.0000 0.0339 158. (0.00009) RY*( 4)Br 8 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 159. (0.00005) RY*( 5)Br 8 s( 0.00%)p 1.00( 84.32%)d 0.19( 15.68%) 160. (0.00005) RY*( 6)Br 8 s( 44.56%)p 0.58( 25.99%)d 0.66( 29.44%) 161. (0.00003) RY*( 7)Br 8 s( 31.64%)p 2.05( 64.75%)d 0.11( 3.61%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 163. (0.00000) RY*( 9)Br 8 s( 96.10%)p 0.02( 1.50%)d 0.02( 2.40%) 164. (0.00000) RY*(10)Br 8 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.03%) 165. (0.00001) RY*(11)Br 8 s( 53.54%)p 0.49( 26.40%)d 0.37( 20.06%) 166. (0.00001) RY*(12)Br 8 s( 12.59%)p 0.32( 3.98%)d 6.62( 83.42%) 167. (0.13499) BD*( 1)Al 1 -Cl 3 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 0.0002 0.6894 0.0483 0.0082 -0.1494 -0.0095 0.0874 0.0446 ( 11.99%) -0.3463*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 -0.5241 0.0048 0.0016 -0.0305 -0.0021 0.0101 0.0177 168. (0.13499) BD*( 1)Al 1 -Cl 4 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 -0.0002 -0.6894 -0.0483 0.0082 0.1494 0.0095 0.0874 0.0446 ( 11.99%) -0.3463*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 0.5241 -0.0048 0.0016 0.0305 0.0021 0.0101 0.0177 169. (0.08030) BD*( 1)Al 1 -Cl 5 ( 82.76%) 0.9097*Al 1 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 -0.3827 -0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 -0.1021 0.0000 0.0000 0.1048 0.0723 ( 17.24%) -0.4152*Cl 5 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 0.3522 -0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0237 0.0209 170. (0.07250) BD*( 1)Al 1 -Br 8 ( 79.74%) 0.8930*Al 1 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 0.0001 0.4833 0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 -0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 20.26%) -0.4501*Br 8 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 -0.4764 -0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 171. (0.13500) BD*( 1)Al 2 -Cl 3 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0353 0.0026 -0.0002 -0.6894 -0.0483 0.0082 -0.1494 0.0095 -0.0874 -0.0446 ( 11.99%) -0.3463*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 0.5241 -0.0048 0.0016 -0.0305 0.0021 -0.0101 -0.0177 172. (0.13499) BD*( 1)Al 2 -Cl 4 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0354 0.0026 0.0002 0.6894 0.0483 0.0082 0.1494 -0.0095 -0.0874 -0.0446 ( 11.99%) -0.3463*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 -0.5241 0.0048 0.0016 0.0305 -0.0021 -0.0101 -0.0177 173. (0.08030) BD*( 1)Al 2 -Cl 6 ( 82.76%) 0.9097*Al 2 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 0.3827 0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 0.1021 0.0000 0.0000 0.1048 0.0723 ( 17.24%) -0.4152*Cl 6 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 -0.3522 0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0237 0.0209 174. (0.07249) BD*( 1)Al 2 -Br 7 ( 79.74%) 0.8930*Al 2 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 -0.0001 -0.4834 -0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 20.26%) -0.4501*Br 7 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 0.4765 0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 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 44.7 183.1 37.0 183.9 7.7 126.3 2.3 9.1 2. BD ( 1)Al 1 -Cl 4 135.3 183.1 143.0 183.9 7.7 53.7 2.3 9.1 3. BD ( 1)Al 1 -Cl 5 90.0 65.5 90.0 62.2 3.3 -- -- -- 4. BD ( 1)Al 1 -Br 8 90.0 303.0 90.0 305.9 2.9 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.7 356.9 37.0 356.1 7.7 126.3 177.7 9.1 6. BD ( 1)Al 2 -Cl 4 135.3 356.9 143.0 356.1 7.7 53.7 177.7 9.1 7. BD ( 1)Al 2 -Cl 6 90.0 114.5 90.0 117.8 3.3 -- -- -- 8. BD ( 1)Al 2 -Br 7 90.0 237.0 90.0 234.1 2.9 -- -- -- 67. LP ( 1)Cl 3 -- -- 1.8 270.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 92.6 270.0 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 178.2 270.0 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 87.4 270.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 65.9 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 335.5 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 114.1 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 204.5 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 78. LP ( 2)Br 7 -- -- 90.0 147.1 -- -- -- -- 79. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.0 32.9 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 44.7 183.1 37.0 183.9 7.7 126.3 2.3 9.1 168. BD*( 1)Al 1 -Cl 4 135.3 183.1 143.0 183.9 7.7 53.7 2.3 9.1 171. BD*( 1)Al 2 -Cl 3 44.7 356.9 37.0 356.1 7.7 126.3 177.7 9.1 172. BD*( 1)Al 2 -Cl 4 135.3 356.9 143.0 356.1 7.7 53.7 177.7 9.1 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 / 84. RY*( 2)Al 1 0.52 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.82 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.21 0.78 0.028 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.02 0.75 0.025 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.92 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.28 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 7 0.82 0.75 0.022 2. BD ( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 0.52 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.82 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.21 0.78 0.028 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.02 0.75 0.025 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.28 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 0.92 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 7 0.82 0.75 0.022 3. BD ( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 0.54 1.12 0.022 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 0.58 1.10 0.023 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.91 0.75 0.035 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.90 0.75 0.035 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 8 0.73 0.80 0.022 4. BD ( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 1.39 1.06 0.034 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.84 0.71 0.033 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.84 0.71 0.033 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 0.80 0.80 0.023 5. BD ( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 0.52 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.92 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.28 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Br 8 0.82 0.75 0.022 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.82 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 6 1.21 0.78 0.028 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 7 1.02 0.75 0.025 6. BD ( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 0.52 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.28 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 0.92 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Br 8 0.82 0.75 0.022 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.82 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 6 1.21 0.78 0.028 6. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 7 1.02 0.75 0.025 7. BD ( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 0.54 1.12 0.022 7. BD ( 1)Al 2 -Cl 6 / 95. RY*( 3)Al 2 0.58 1.10 0.023 7. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 3 1.91 0.75 0.035 7. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 4 1.91 0.75 0.035 7. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 7 0.73 0.80 0.022 8. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 1.39 1.06 0.034 8. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.84 0.71 0.033 8. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 1.84 0.71 0.033 8. BD ( 1)Al 2 -Br 7 /173. BD*( 1)Al 2 -Cl 6 0.80 0.80 0.023 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.93 4.97 0.063 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 0.93 4.97 0.063 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.93 4.97 0.063 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.93 4.97 0.063 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.73 10.68 0.080 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.73 10.68 0.080 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.73 10.68 0.080 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.73 10.68 0.080 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 1.09 10.60 0.097 30. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 1.25 10.58 0.103 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 1.09 10.60 0.097 35. CR ( 2)Cl 6 / 95. RY*( 3)Al 2 1.25 10.58 0.103 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 2.87 68.44 0.397 40. CR ( 2)Br 7 / 97. RY*( 5)Al 2 0.98 68.32 0.231 41. CR ( 3)Br 7 / 95. RY*( 3)Al 2 0.87 8.71 0.078 41. CR ( 3)Br 7 /173. BD*( 1)Al 2 -Cl 6 0.53 8.45 0.061 54. CR ( 2)Br 8 / 85. RY*( 3)Al 1 2.87 68.44 0.397 54. CR ( 2)Br 8 / 87. RY*( 5)Al 1 0.98 68.32 0.231 55. CR ( 3)Br 8 / 85. RY*( 3)Al 1 0.87 8.71 0.078 55. CR ( 3)Br 8 /169. BD*( 1)Al 1 -Cl 5 0.53 8.45 0.061 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.51 1.21 0.022 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.00 1.20 0.031 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.51 1.21 0.022 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 1.00 1.20 0.031 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.98 0.51 0.035 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.42 0.48 0.031 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Cl 6 2.98 0.51 0.035 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 7 2.42 0.48 0.031 69. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.51 1.21 0.022 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 1.00 1.20 0.031 69. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 0.51 1.21 0.022 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 1.00 1.20 0.031 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.98 0.51 0.035 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.42 0.48 0.031 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Cl 6 2.98 0.51 0.035 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 7 2.42 0.48 0.031 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 1.29 1.29 0.037 71. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 1.41 1.26 0.038 71. LP ( 1)Cl 5 / 87. RY*( 5)Al 1 0.56 1.14 0.023 71. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.59 1.20 0.024 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Br 8 1.15 0.97 0.030 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 1.53 0.74 0.030 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 1.21 0.72 0.027 72. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.55 0.59 0.016 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.97 0.37 0.030 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.97 0.37 0.030 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Br 8 6.44 0.42 0.047 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 0.97 0.73 0.024 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 2.11 0.75 0.036 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 6.17 0.37 0.043 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Cl 4 6.17 0.37 0.043 74. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 1.29 1.29 0.037 74. LP ( 1)Cl 6 / 95. RY*( 3)Al 2 1.41 1.26 0.038 74. LP ( 1)Cl 6 / 97. RY*( 5)Al 2 0.56 1.14 0.023 74. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.59 1.20 0.024 74. LP ( 1)Cl 6 /174. BD*( 1)Al 2 -Br 7 1.15 0.97 0.030 75. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 1.53 0.74 0.030 75. LP ( 2)Cl 6 / 95. RY*( 3)Al 2 1.21 0.72 0.027 75. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.55 0.59 0.016 75. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 3 2.97 0.37 0.030 75. LP ( 2)Cl 6 /172. BD*( 1)Al 2 -Cl 4 2.97 0.37 0.030 75. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 7 6.44 0.42 0.047 76. LP ( 3)Cl 6 / 94. RY*( 2)Al 2 0.97 0.73 0.024 76. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 2.11 0.75 0.036 76. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Cl 3 6.17 0.37 0.043 76. LP ( 3)Cl 6 /172. BD*( 1)Al 2 -Cl 4 6.17 0.37 0.043 77. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.11 1.34 0.058 77. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.78 1.22 0.042 77. LP ( 1)Br 7 /173. BD*( 1)Al 2 -Cl 6 1.46 1.08 0.036 78. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.54 0.72 0.039 78. LP ( 2)Br 7 / 98. RY*( 6)Al 2 0.56 0.63 0.017 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.05 0.35 0.030 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 3.05 0.35 0.030 78. LP ( 2)Br 7 /173. BD*( 1)Al 2 -Cl 6 6.57 0.43 0.047 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.49 0.71 0.029 79. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.47 0.73 0.030 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 6.57 0.35 0.043 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 4 6.57 0.35 0.043 80. LP ( 1)Br 8 / 85. RY*( 3)Al 1 3.11 1.34 0.058 80. LP ( 1)Br 8 / 87. RY*( 5)Al 1 1.78 1.22 0.042 80. LP ( 1)Br 8 /169. BD*( 1)Al 1 -Cl 5 1.46 1.08 0.036 81. LP ( 2)Br 8 / 83. RY*( 1)Al 1 2.54 0.72 0.039 81. LP ( 2)Br 8 / 88. RY*( 6)Al 1 0.56 0.63 0.017 81. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 3.05 0.35 0.030 81. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 3.05 0.35 0.030 81. LP ( 2)Br 8 /169. BD*( 1)Al 1 -Cl 5 6.57 0.43 0.047 82. LP ( 3)Br 8 / 84. RY*( 2)Al 1 1.49 0.71 0.029 82. LP ( 3)Br 8 / 86. RY*( 4)Al 1 1.47 0.73 0.030 82. LP ( 3)Br 8 /167. BD*( 1)Al 1 -Cl 3 6.57 0.35 0.043 82. LP ( 3)Br 8 /168. BD*( 1)Al 1 -Cl 4 6.57 0.35 0.043 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.28 0.37 0.068 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 3.20 0.36 0.108 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 0.93 0.55 0.077 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.98 0.08 0.034 167. BD*( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 2.96 0.05 0.035 168. BD*( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 1.28 0.37 0.068 168. BD*( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 3.20 0.36 0.108 168. BD*( 1)Al 1 -Cl 4 /119. RY*( 7)Cl 4 0.93 0.55 0.077 168. BD*( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.98 0.08 0.034 168. BD*( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 2.95 0.05 0.035 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.28 0.37 0.068 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.20 0.36 0.108 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 0.93 0.55 0.077 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 6 1.98 0.08 0.034 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 7 2.95 0.05 0.035 172. BD*( 1)Al 2 -Cl 4 / 93. RY*( 1)Al 2 1.28 0.37 0.068 172. BD*( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 3.20 0.36 0.108 172. BD*( 1)Al 2 -Cl 4 /119. RY*( 7)Cl 4 0.93 0.55 0.077 172. BD*( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 6 1.98 0.08 0.034 172. BD*( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 7 2.96 0.05 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96830 -0.66257 168(g),172(v),169(g),170(g) 171(g),174(v),84(g) 2. BD ( 1)Al 1 -Cl 4 1.96830 -0.66257 167(g),171(v),169(g),170(g) 172(g),174(v),84(g) 3. BD ( 1)Al 1 -Cl 5 1.97652 -0.71659 167(g),168(g),170(g),85(g) 83(g) 4. BD ( 1)Al 1 -Br 8 1.97156 -0.68079 168(g),167(g),85(g),169(g) 5. BD ( 1)Al 2 -Cl 3 1.96830 -0.66256 172(g),168(v),173(g),174(g) 167(g),170(v),94(g) 6. BD ( 1)Al 2 -Cl 4 1.96830 -0.66257 171(g),167(v),173(g),174(g) 168(g),170(v),94(g) 7. BD ( 1)Al 2 -Cl 6 1.97652 -0.71659 171(g),172(g),174(g),95(g) 93(g) 8. BD ( 1)Al 2 -Br 7 1.97156 -0.68079 171(g),172(g),95(g),173(g) 9. CR ( 1)Al 1 2.00000 -55.45022 10. CR ( 2)Al 1 1.99945 -4.93104 171(v),172(v) 11. CR ( 3)Al 1 1.99992 -2.79792 12. CR ( 4)Al 1 1.99996 -2.79497 13. CR ( 5)Al 1 1.99991 -2.79957 14. CR ( 1)Al 2 2.00000 -55.45023 15. CR ( 2)Al 2 1.99945 -4.93104 167(v),168(v) 16. CR ( 3)Al 2 1.99992 -2.79792 17. CR ( 4)Al 2 1.99996 -2.79498 18. CR ( 5)Al 2 1.99991 -2.79957 19. CR ( 1)Cl 3 2.00000 -100.50936 20. CR ( 2)Cl 3 1.99979 -10.28503 84(v),94(v) 21. CR ( 3)Cl 3 1.99994 -7.27822 22. CR ( 4)Cl 3 1.99999 -7.27444 23. CR ( 5)Cl 3 1.99997 -7.27770 24. CR ( 1)Cl 4 2.00000 -100.50936 25. CR ( 2)Cl 4 1.99979 -10.28503 84(v),94(v) 26. CR ( 3)Cl 4 1.99994 -7.27823 27. CR ( 4)Cl 4 1.99999 -7.27444 28. CR ( 5)Cl 4 1.99997 -7.27770 29. CR ( 1)Cl 5 2.00000 -100.47664 30. CR ( 2)Cl 5 1.99978 -10.19555 85(v),83(v) 31. CR ( 3)Cl 5 1.99998 -7.22076 32. CR ( 4)Cl 5 1.99995 -7.22358 33. CR ( 5)Cl 5 1.99999 -7.22020 34. CR ( 1)Cl 6 2.00000 -100.47664 35. CR ( 2)Cl 6 1.99978 -10.19555 95(v),93(v) 36. CR ( 3)Cl 6 1.99998 -7.22076 37. CR ( 4)Cl 6 1.99995 -7.22357 38. CR ( 5)Cl 6 1.99999 -7.22020 39. CR ( 1)Br 7 2.00000 -476.56998 40. CR ( 2)Br 7 1.99992 -68.06010 95(v),97(v) 41. CR ( 3)Br 7 1.99979 -8.33387 95(v),173(v) 42. CR ( 4)Br 7 1.99999 -55.10213 43. CR ( 5)Br 7 1.99995 -7.84343 44. CR ( 6)Br 7 1.99999 -55.10285 45. CR ( 7)Br 7 1.99992 -7.84566 46. CR ( 8)Br 7 2.00000 -55.10156 47. CR ( 9)Br 7 1.99998 -7.84199 48. CR ( 10)Br 7 1.99996 -2.66408 49. CR ( 11)Br 7 1.99999 -2.66037 50. CR ( 12)Br 7 1.99998 -2.66250 51. CR ( 13)Br 7 1.99998 -2.66399 52. CR ( 14)Br 7 1.99998 -2.66065 53. CR ( 1)Br 8 2.00000 -476.56998 54. CR ( 2)Br 8 1.99992 -68.06012 85(v),87(v) 55. CR ( 3)Br 8 1.99979 -8.33386 85(v),169(v) 56. CR ( 4)Br 8 1.99999 -55.10213 57. CR ( 5)Br 8 1.99995 -7.84342 58. CR ( 6)Br 8 1.99999 -55.10286 59. CR ( 7)Br 8 1.99992 -7.84565 60. CR ( 8)Br 8 2.00000 -55.10157 61. CR ( 9)Br 8 1.99998 -7.84198 62. CR ( 10)Br 8 1.99996 -2.66408 63. CR ( 11)Br 8 1.99999 -2.66036 64. CR ( 12)Br 8 1.99998 -2.66250 65. CR ( 13)Br 8 1.99998 -2.66398 66. CR ( 14)Br 8 1.99998 -2.66065 67. LP ( 1)Cl 3 1.98251 -0.80550 84(v),94(v),83(v),93(v) 68. LP ( 2)Cl 3 1.95398 -0.39111 169(v),173(v),170(v),174(v) 69. LP ( 1)Cl 4 1.98251 -0.80550 84(v),94(v),93(v),83(v) 70. LP ( 2)Cl 4 1.95398 -0.39111 173(v),169(v),170(v),174(v) 71. LP ( 1)Cl 5 1.98408 -0.88277 85(v),83(v),170(v),88(v) 87(v) 72. LP ( 2)Cl 5 1.93265 -0.33631 170(v),167(v),168(v),83(v) 85(v),87(v) 73. LP ( 3)Cl 5 1.92662 -0.33773 168(v),167(v),86(v),84(v) 74. LP ( 1)Cl 6 1.98408 -0.88276 95(v),93(v),174(v),98(v) 97(v) 75. LP ( 2)Cl 6 1.93265 -0.33631 174(v),172(v),171(v),93(v) 95(v),97(v) 76. LP ( 3)Cl 6 1.92662 -0.33772 171(v),172(v),96(v),94(v) 77. LP ( 1)Br 7 1.98213 -0.96238 95(v),97(v),173(v) 78. LP ( 2)Br 7 1.92328 -0.31511 173(v),172(v),171(v),93(v) 98(v) 79. LP ( 3)Br 7 1.91484 -0.31642 171(v),172(v),94(v),96(v) 80. LP ( 1)Br 8 1.98214 -0.96238 85(v),87(v),169(v) 81. LP ( 2)Br 8 1.92328 -0.31511 169(v),168(v),167(v),83(v) 88(v) 82. LP ( 3)Br 8 1.91484 -0.31642 167(v),168(v),84(v),86(v) 83. RY*( 1)Al 1 0.02715 0.40504 84. RY*( 2)Al 1 0.02375 0.39470 85. RY*( 3)Al 1 0.01894 0.38051 86. RY*( 4)Al 1 0.00910 0.41702 87. RY*( 5)Al 1 0.00455 0.25591 88. RY*( 6)Al 1 0.00305 0.31971 89. RY*( 7)Al 1 0.00197 0.21707 90. RY*( 8)Al 1 0.00179 0.33292 91. RY*( 9)Al 1 0.00061 0.20503 92. RY*( 10)Al 1 0.00001 1.96759 93. RY*( 1)Al 2 0.02715 0.40504 94. RY*( 2)Al 2 0.02375 0.39469 95. RY*( 3)Al 2 0.01894 0.38051 96. RY*( 4)Al 2 0.00910 0.41702 97. RY*( 5)Al 2 0.00455 0.25591 98. RY*( 6)Al 2 0.00305 0.31970 99. RY*( 7)Al 2 0.00197 0.21707 100. RY*( 8)Al 2 0.00179 0.33293 101. RY*( 9)Al 2 0.00061 0.20503 102. RY*( 10)Al 2 0.00001 1.96759 103. RY*( 1)Cl 3 0.00039 0.75983 104. RY*( 2)Cl 3 0.00033 0.75579 105. RY*( 3)Cl 3 0.00029 0.82751 106. RY*( 4)Cl 3 0.00025 1.05508 107. RY*( 5)Cl 3 0.00017 0.81047 108. RY*( 6)Cl 3 0.00015 0.63487 109. RY*( 7)Cl 3 0.00015 0.58319 110. RY*( 8)Cl 3 0.00006 0.55739 111. RY*( 9)Cl 3 0.00002 0.87359 112. RY*( 10)Cl 3 0.00000 4.14347 113. RY*( 1)Cl 4 0.00039 0.75984 114. RY*( 2)Cl 4 0.00033 0.75578 115. RY*( 3)Cl 4 0.00029 0.82750 116. RY*( 4)Cl 4 0.00025 1.05509 117. RY*( 5)Cl 4 0.00017 0.81046 118. RY*( 6)Cl 4 0.00015 0.63487 119. RY*( 7)Cl 4 0.00015 0.58318 120. RY*( 8)Cl 4 0.00006 0.55739 121. RY*( 9)Cl 4 0.00002 0.87358 122. RY*( 10)Cl 4 0.00000 4.14347 123. RY*( 1)Cl 5 0.00025 0.79789 124. RY*( 2)Cl 5 0.00013 0.60769 125. RY*( 3)Cl 5 0.00014 0.80566 126. RY*( 4)Cl 5 0.00011 0.72862 127. RY*( 5)Cl 5 0.00007 0.80421 128. RY*( 6)Cl 5 0.00004 0.74877 129. RY*( 7)Cl 5 0.00002 0.85905 130. RY*( 8)Cl 5 0.00000 4.12369 131. RY*( 9)Cl 5 0.00001 0.85395 132. RY*( 10)Cl 5 0.00000 0.85272 133. RY*( 1)Cl 6 0.00025 0.79790 134. RY*( 2)Cl 6 0.00013 0.60770 135. RY*( 3)Cl 6 0.00014 0.80565 136. RY*( 4)Cl 6 0.00011 0.72863 137. RY*( 5)Cl 6 0.00007 0.80420 138. RY*( 6)Cl 6 0.00004 0.74878 139. RY*( 7)Cl 6 0.00002 0.85907 140. RY*( 8)Cl 6 0.00000 4.12369 141. RY*( 9)Cl 6 0.00001 0.85395 142. RY*( 10)Cl 6 0.00000 0.85272 143. RY*( 1)Br 7 0.00028 0.73192 144. RY*( 2)Br 7 0.00021 0.88416 145. RY*( 3)Br 7 0.00013 0.55034 146. RY*( 4)Br 7 0.00009 0.54614 147. RY*( 5)Br 7 0.00005 0.53407 148. RY*( 6)Br 7 0.00005 4.07708 149. RY*( 7)Br 7 0.00003 4.30544 150. RY*( 8)Br 7 0.00002 0.47049 151. RY*( 9)Br 7 0.00000 42.54564 152. RY*( 10)Br 7 0.00000 21.87515 153. RY*( 11)Br 7 0.00001 11.30913 154. RY*( 12)Br 7 0.00001 3.86808 155. RY*( 1)Br 8 0.00028 0.73197 156. RY*( 2)Br 8 0.00021 0.88410 157. RY*( 3)Br 8 0.00013 0.55034 158. RY*( 4)Br 8 0.00009 0.54613 159. RY*( 5)Br 8 0.00005 0.53408 160. RY*( 6)Br 8 0.00005 4.07805 161. RY*( 7)Br 8 0.00003 4.30436 162. RY*( 8)Br 8 0.00002 0.47050 163. RY*( 9)Br 8 0.00000 42.54468 164. RY*( 10)Br 8 0.00000 21.87561 165. RY*( 11)Br 8 0.00001 11.30945 166. RY*( 12)Br 8 0.00001 3.86839 167. BD*( 1)Al 1 -Cl 3 0.13499 0.03418 168(g),171(g),172(v),84(g) 170(g),169(g),83(g),109(g) 168. BD*( 1)Al 1 -Cl 4 0.13499 0.03417 167(g),172(g),171(v),84(g) 170(g),169(g),83(g),119(g) 169. BD*( 1)Al 1 -Cl 5 0.08030 0.11456 170. BD*( 1)Al 1 -Br 8 0.07250 0.08836 171. BD*( 1)Al 2 -Cl 3 0.13500 0.03417 167(g),172(g),168(v),94(g) 174(g),173(g),93(g),109(g) 172. BD*( 1)Al 2 -Cl 4 0.13499 0.03418 168(g),167(v),171(g),94(g) 174(g),173(g),93(g),119(g) 173. BD*( 1)Al 2 -Cl 6 0.08030 0.11456 174. BD*( 1)Al 2 -Br 7 0.07249 0.08836 ------------------------------- Total Lewis 162.96570 ( 99.3693%) Valence non-Lewis 0.84557 ( 0.5156%) Rydberg non-Lewis 0.18873 ( 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,-0.8219084741,-1.562791891,-0.6 07181118|Al,1.4593625628,0.7188030092,-0.6074997924|Cl,-0.8365964156,0 .7331332805,-0.6945414764|Cl,1.4740314105,-1.5771375017,-0.6942524628| Cl,-1.4358095481,-2.1765202964,1.3009483468|Cl,2.0732298079,1.33298999 73,1.3004960383|Br,2.3171799494,1.5765440138,-2.4777787451|Br,-1.67969 02227,-2.4209826118,-2.4772746003||Version=EM64W-G09RevD.01|State=1-A| HF=-7469.5376284|RMSD=6.811e-009|RMSF=1.312e-006|Dipole=0.000036,-0.00 00543,-0.447212|Quadrupole=1.1559945,1.1548783,-2.3108728,-3.6915259,0 .0003262,-0.0006187|PG=C01 [X(Al2Br2Cl4)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 7 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:12:43 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\Isomer3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.8219084741,-1.562791891,-0.607181118 Al,0,1.4593625628,0.7188030092,-0.6074997924 Cl,0,-0.8365964156,0.7331332805,-0.6945414764 Cl,0,1.4740314105,-1.5771375017,-0.6942524628 Cl,0,-1.4358095481,-2.1765202964,1.3009483468 Cl,0,2.0732298079,1.3329899973,1.3004960383 Br,0,2.3171799494,1.5765440138,-2.4777787451 Br,0,-1.6796902227,-2.4209826118,-2.4772746003 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2976 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.2976 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0963 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2292 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2977 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.2976 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.0963 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.2292 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 90.6409 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 108.9829 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 110.5073 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.9837 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 110.5061 calculate D2E/DX2 analytically ! ! A6 A(5,1,8) 122.561 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 90.6407 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 108.9819 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 110.5079 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 108.9817 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 110.5088 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 122.5609 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.1944 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 89.195 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -4.3401 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 106.0175 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,2) -116.5634 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 4.3401 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -106.0167 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,2) 116.5645 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 4.3401 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,1) -106.0151 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,1) 116.5663 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) -4.3401 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,1) 106.0153 calculate D2E/DX2 analytically ! ! D12 D(7,2,4,1) -116.5654 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 -0.821908 -1.562792 -0.607181 2 13 0 1.459363 0.718803 -0.607500 3 17 0 -0.836596 0.733133 -0.694541 4 17 0 1.474031 -1.577138 -0.694252 5 17 0 -1.435810 -2.176520 1.300948 6 17 0 2.073230 1.332990 1.300496 7 35 0 2.317180 1.576544 -2.477779 8 35 0 -1.679690 -2.420983 -2.477275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226433 0.000000 3 Cl 2.297634 2.297653 0.000000 4 Cl 2.297635 2.297626 3.267469 0.000000 5 Cl 2.096305 4.517421 3.578704 3.578723 0.000000 6 Cl 4.517368 2.096308 3.578700 3.578673 4.962864 7 Br 4.817514 2.229241 3.719890 3.719889 6.515305 8 Br 2.229244 4.817464 3.719864 3.719839 3.793970 6 7 8 6 Cl 0.000000 7 Br 3.793968 0.000000 8 Br 6.515234 5.652892 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 1.613224 0.420725 0.000008 2 13 0 -1.613209 0.420725 -0.000013 3 17 0 0.000011 0.333676 1.633742 4 17 0 0.000012 0.333661 -1.633727 5 17 0 2.481478 2.328768 0.000020 6 17 0 -2.481386 2.328806 -0.000032 7 35 0 -2.826477 -1.449435 0.000013 8 35 0 2.826415 -1.449489 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5530638 0.2503520 0.1974819 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 1675.0765831596 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer3.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) = -7469.53762844 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14169147D+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= 1.09D+02 4.19D+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= 1.19D+01 6.87D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 3.35D-01 1.35D-01. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.08D-02 1.80D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.69D-05 1.35D-03. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.06D-07 6.29D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.71D-10 4.27D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 4.60D-13 1.34D-07. 1 vectors produced by pass 8 Test12= 2.79D-14 3.70D-09 XBig12= 7.31D-16 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 111.00 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 -- -482.92897-482.92885-101.60407-101.60406-101.54976 Alpha occ. eigenvalues -- -101.54976 -61.89193 -61.89084 -56.40826 -56.40823 Alpha occ. eigenvalues -- -56.40646 -56.40641 -56.40638 -56.40637 -56.16932 Alpha occ. eigenvalues -- -56.16932 -9.52445 -9.52443 -9.46839 -9.46838 Alpha occ. eigenvalues -- -8.60085 -8.60051 -7.28318 -7.28316 -7.28244 Alpha occ. eigenvalues -- -7.28244 -7.27894 -7.27891 -7.22876 -7.22876 Alpha occ. eigenvalues -- -7.22413 -7.22413 -7.22394 -7.22393 -6.54968 Alpha occ. eigenvalues -- -6.54967 -6.54306 -6.54306 -6.54281 -6.54280 Alpha occ. eigenvalues -- -4.24704 -4.24704 -2.80158 -2.80158 -2.80079 Alpha occ. eigenvalues -- -2.80076 -2.79891 -2.79890 -2.66616 -2.66616 Alpha occ. eigenvalues -- -2.66418 -2.66418 -2.66398 -2.66397 -2.65871 Alpha occ. eigenvalues -- -2.65871 -2.65870 -2.65870 -0.90350 -0.88088 Alpha occ. eigenvalues -- -0.83089 -0.82932 -0.78337 -0.78260 -0.50465 Alpha occ. eigenvalues -- -0.50298 -0.45681 -0.42996 -0.42178 -0.40741 Alpha occ. eigenvalues -- -0.40605 -0.39471 -0.38643 -0.37077 -0.34869 Alpha occ. eigenvalues -- -0.34769 -0.34456 -0.34408 -0.32265 -0.32262 Alpha occ. eigenvalues -- -0.31972 -0.31821 Alpha virt. eigenvalues -- -0.05292 -0.03719 -0.02565 0.01806 0.02269 Alpha virt. eigenvalues -- 0.03194 0.03601 0.05693 0.08106 0.11862 Alpha virt. eigenvalues -- 0.12839 0.14890 0.14952 0.17321 0.17695 Alpha virt. eigenvalues -- 0.19309 0.26173 0.29400 0.29771 0.31337 Alpha virt. eigenvalues -- 0.31790 0.32819 0.34121 0.36554 0.37493 Alpha virt. eigenvalues -- 0.38645 0.38878 0.41352 0.41811 0.43366 Alpha virt. eigenvalues -- 0.44217 0.44284 0.44673 0.46513 0.46561 Alpha virt. eigenvalues -- 0.47785 0.50238 0.51802 0.52826 0.54311 Alpha virt. eigenvalues -- 0.54421 0.54479 0.55363 0.55774 0.56269 Alpha virt. eigenvalues -- 0.57628 0.57731 0.61212 0.61445 0.64255 Alpha virt. eigenvalues -- 0.64739 0.65135 0.65444 0.65875 0.67014 Alpha virt. eigenvalues -- 0.70787 0.72531 0.75467 0.80656 0.82533 Alpha virt. eigenvalues -- 0.84774 0.85303 0.86404 0.86544 0.86876 Alpha virt. eigenvalues -- 0.89635 0.90068 0.91733 0.96129 0.96289 Alpha virt. eigenvalues -- 0.96552 0.96746 1.01158 1.02271 1.09204 Alpha virt. eigenvalues -- 1.09724 1.10419 1.15180 1.26195 1.26504 Alpha virt. eigenvalues -- 1.67540 1.73074 2.04448 2.05001 4.20712 Alpha virt. eigenvalues -- 4.23713 4.27671 4.27949 8.73306 8.79552 Alpha virt. eigenvalues -- 75.69517 76.89326 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92897-482.92885-101.60407-101.60406-101.54976 1 1 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00000 0.00003 -0.00001 -0.00001 -0.00002 3 2PX -0.00002 0.00000 0.00001 0.00001 0.00000 4 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S 0.00025 -0.00027 -0.00003 -0.00002 0.00013 7 3PX 0.00002 0.00008 -0.00006 -0.00004 0.00002 8 3PY 0.00001 0.00001 -0.00001 0.00000 0.00008 9 3PZ 0.00000 0.00000 -0.00005 0.00007 0.00000 10 4S -0.00286 0.00197 -0.00012 -0.00009 -0.00018 11 4PX -0.00042 0.00054 0.00003 0.00002 -0.00008 12 4PY 0.00261 -0.00114 0.00001 0.00000 -0.00023 13 4PZ 0.00000 0.00000 0.00007 -0.00009 0.00000 14 5XX -0.00006 0.00005 0.00005 0.00004 -0.00004 15 5YY 0.00005 -0.00001 -0.00001 -0.00001 0.00001 16 5ZZ -0.00006 0.00007 0.00006 0.00004 -0.00005 17 5XY -0.00005 0.00008 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00000 0.00006 -0.00007 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S 0.00000 0.00003 -0.00001 -0.00001 0.00000 22 2PX -0.00002 0.00000 -0.00001 -0.00001 0.00000 23 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 25 3S -0.00026 -0.00026 -0.00003 -0.00002 0.00001 26 3PX 0.00002 -0.00009 0.00006 0.00004 0.00002 27 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00005 0.00007 0.00000 29 4S 0.00290 0.00191 -0.00012 -0.00009 -0.00008 30 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4PY 0.05111 32 4PZ 0.06750 33 5XX 0.01705 34 5YY 0.06026 35 5ZZ -0.01415 36 5XY 0.08158 37 5XZ 0.07699 38 5YZ 0.04693 39 3 Cl 1S 1.99865 40 2S 1.98851 41 2PX 1.99011 42 2PY 1.99201 43 2PZ 1.99084 44 3S 1.45640 45 3PX 1.17164 46 3PY 1.30764 47 3PZ 1.20281 48 4S 0.53796 49 4PX 0.45260 50 4PY 0.61835 51 4PZ 0.47728 52 5XX -0.00395 53 5YY -0.02386 54 5ZZ -0.00653 55 5XY 0.00074 56 5XZ 0.00701 57 5YZ 0.00167 58 4 Cl 1S 1.99865 59 2S 1.98851 60 2PX 1.99011 61 2PY 1.99201 62 2PZ 1.99084 63 3S 1.45640 64 3PX 1.17164 65 3PY 1.30764 66 3PZ 1.20282 67 4S 0.53796 68 4PX 0.45260 69 4PY 0.61835 70 4PZ 0.47728 71 5XX -0.00395 72 5YY -0.02386 73 5ZZ -0.00653 74 5XY 0.00074 75 5XZ 0.00701 76 5YZ 0.00167 77 5 Cl 1S 1.99864 78 2S 1.98843 79 2PX 1.99136 80 2PY 1.99030 81 2PZ 1.99172 82 3S 1.45730 83 3PX 1.24348 84 3PY 1.14272 85 3PZ 1.25909 86 4S 0.53756 87 4PX 0.57017 88 4PY 0.41945 89 4PZ 0.63761 90 5XX -0.01762 91 5YY -0.00224 92 5ZZ -0.02042 93 5XY 0.00396 94 5XZ 0.00043 95 5YZ 0.00167 96 6 Cl 1S 1.99864 97 2S 1.98843 98 2PX 1.99136 99 2PY 1.99030 100 2PZ 1.99172 101 3S 1.45729 102 3PX 1.24349 103 3PY 1.14272 104 3PZ 1.25909 105 4S 0.53756 106 4PX 0.57017 107 4PY 0.41945 108 4PZ 0.63761 109 5XX -0.01762 110 5YY -0.00224 111 5ZZ -0.02042 112 5XY 0.00396 113 5XZ 0.00043 114 5YZ 0.00167 115 7 Br 1S 2.00285 116 2S 2.19083 117 3S 0.73284 118 4S 1.66310 119 5S 1.19809 120 6S 0.70277 121 7PX 1.99708 122 7PY 1.99696 123 7PZ 1.99728 124 8PX 1.99326 125 8PY 1.99273 126 8PZ 1.99368 127 9PX 0.96754 128 9PY 0.91279 129 9PZ 0.99653 130 10PX 0.78538 131 10PY 0.68510 132 10PZ 0.89284 133 11XX 1.05636 134 11YY 1.05594 135 11ZZ 1.05674 136 11XY 1.99036 137 11XZ 1.99079 138 11YZ 1.99062 139 12XX 0.08318 140 12YY 0.09994 141 12ZZ 0.07288 142 12XY 0.01764 143 12XZ 0.01096 144 12YZ 0.01291 145 8 Br 1S 2.00285 146 2S 2.19083 147 3S 0.73284 148 4S 1.66310 149 5S 1.19809 150 6S 0.70277 151 7PX 1.99708 152 7PY 1.99696 153 7PZ 1.99728 154 8PX 1.99326 155 8PY 1.99273 156 8PZ 1.99368 157 9PX 0.96754 158 9PY 0.91279 159 9PZ 0.99653 160 10PX 0.78539 161 10PY 0.68509 162 10PZ 0.89284 163 11XX 1.05636 164 11YY 1.05594 165 11ZZ 1.05674 166 11XY 1.99036 167 11XZ 1.99079 168 11YZ 1.99062 169 12XX 0.08318 170 12YY 0.09994 171 12ZZ 0.07288 172 12XY 0.01764 173 12XZ 0.01096 174 12YZ 0.01291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273864 -0.033710 0.196949 0.196945 0.414405 -0.003898 2 Al -0.033710 11.273862 0.196942 0.196950 -0.003899 0.414404 3 Cl 0.196949 0.196942 16.891878 -0.048866 -0.019351 -0.019352 4 Cl 0.196945 0.196950 -0.048866 16.891863 -0.019350 -0.019353 5 Cl 0.414405 -0.003899 -0.019351 -0.019350 16.839490 -0.000012 6 Cl -0.003898 0.414404 -0.019352 -0.019353 -0.000012 16.839497 7 Br -0.003739 0.465741 -0.019159 -0.019159 -0.000003 -0.017664 8 Br 0.465741 -0.003739 -0.019161 -0.019162 -0.017664 -0.000003 7 8 1 Al -0.003739 0.465741 2 Al 0.465741 -0.003739 3 Cl -0.019159 -0.019161 4 Cl -0.019159 -0.019162 5 Cl -0.000003 -0.017664 6 Cl -0.017664 -0.000003 7 Br 34.733950 -0.000016 8 Br -0.000016 34.733960 Mulliken charges: 1 1 Al 0.493444 2 Al 0.493449 3 Cl -0.159880 4 Cl -0.159869 5 Cl -0.193615 6 Cl -0.193619 7 Br -0.139952 8 Br -0.139958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493444 2 Al 0.493449 3 Cl -0.159880 4 Cl -0.159869 5 Cl -0.193615 6 Cl -0.193619 7 Br -0.139952 8 Br -0.139958 APT charges: 1 1 Al 1.773706 2 Al 1.773706 3 Cl -0.708893 4 Cl -0.708890 5 Cl -0.581461 6 Cl -0.581462 7 Br -0.483351 8 Br -0.483355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.773706 2 Al 1.773706 3 Cl -0.708893 4 Cl -0.708890 5 Cl -0.581461 6 Cl -0.581462 7 Br -0.483351 8 Br -0.483355 Electronic spatial extent (au): = 4781.3882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.1367 Z= -0.0001 Tot= 1.1367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8434 YY= -118.5405 ZZ= -108.9130 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4111 YY= -3.1082 ZZ= 6.5193 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -93.1723 ZZZ= -0.0003 XYY= -0.0005 XXY= -39.5879 XXZ= 0.0001 XZZ= -0.0005 YZZ= -23.7979 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3264.9930 YYYY= -1460.0726 ZZZZ= -523.5060 XXXY= 0.0017 XXXZ= -0.0025 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -0.0018 ZZZY= 0.0000 XXYY= -788.3293 XXZZ= -610.5582 YYZZ= -336.9097 XXYZ= 0.0001 YYXZ= -0.0013 ZZXY= -0.0003 N-N= 1.675076583160D+03 E-N=-2.114628019796D+04 KE= 7.430276186082D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.928968 583.736862 2 O -482.928854 583.705739 3 O -101.604067 136.906416 4 O -101.604065 136.906433 5 O -101.549760 136.906799 6 O -101.549759 136.906801 7 O -61.891928 119.407477 8 O -61.890838 119.465294 9 O -56.408257 117.126648 10 O -56.408226 117.127951 11 O -56.406462 117.137357 12 O -56.406409 117.139451 13 O -56.406381 117.143084 14 O -56.406369 117.143535 15 O -56.169323 79.149923 16 O -56.169317 79.150766 17 O -9.524453 21.541658 18 O -9.524430 21.542236 19 O -9.468388 21.543897 20 O -9.468382 21.543972 21 O -8.600847 27.590014 22 O -8.600507 27.599289 23 O -7.283182 20.531688 24 O -7.283159 20.536181 25 O -7.282443 20.540432 26 O -7.282439 20.542400 27 O -7.278944 20.545076 28 O -7.278911 20.550668 29 O -7.228762 20.537702 30 O -7.228761 20.537839 31 O -7.224133 20.549283 32 O -7.224129 20.549775 33 O -7.223938 20.547127 34 O -7.223933 20.547821 35 O -6.549676 26.129628 36 O -6.549673 26.129869 37 O -6.543064 26.145270 38 O -6.543061 26.145329 39 O -6.542805 26.142905 40 O -6.542801 26.143668 41 O -4.247039 10.772408 42 O -4.247037 10.773552 43 O -2.801579 9.815851 44 O -2.801577 9.815872 45 O -2.800794 9.808002 46 O -2.800758 9.807743 47 O -2.798908 9.806576 48 O -2.798899 9.808121 49 O -2.666162 21.384403 50 O -2.666160 21.384421 51 O -2.664180 21.394554 52 O -2.664178 21.394554 53 O -2.663977 21.394150 54 O -2.663974 21.394253 55 O -2.658710 21.403023 56 O -2.658708 21.403024 57 O -2.658704 21.402996 58 O -2.658702 21.403005 59 O -0.903501 2.897794 60 O -0.880880 3.162927 61 O -0.830885 3.065569 62 O -0.829317 3.100616 63 O -0.783370 3.748708 64 O -0.782599 3.769521 65 O -0.504652 2.049047 66 O -0.502985 2.144425 67 O -0.456806 2.094019 68 O -0.429960 2.110346 69 O -0.421775 2.211812 70 O -0.407406 2.450286 71 O -0.406053 2.339409 72 O -0.394713 2.277988 73 O -0.386426 2.410865 74 O -0.370774 2.504986 75 O -0.348694 2.206788 76 O -0.347695 2.216021 77 O -0.344556 2.275207 78 O -0.344080 2.297258 79 O -0.322652 2.408985 80 O -0.322624 2.390266 81 O -0.319716 2.415659 82 O -0.318211 2.448820 83 V -0.052917 2.398581 84 V -0.037191 2.677141 85 V -0.025647 1.505056 86 V 0.018064 1.251618 87 V 0.022689 1.670975 88 V 0.031936 1.641154 89 V 0.036013 1.492713 90 V 0.056932 1.315277 91 V 0.081057 1.170998 92 V 0.118624 1.090362 93 V 0.128390 1.433272 94 V 0.148899 1.212402 95 V 0.149523 1.488442 96 V 0.173206 1.543313 97 V 0.176947 1.502349 98 V 0.193086 1.138727 99 V 0.261730 1.495101 100 V 0.293995 1.568860 101 V 0.297712 2.082852 102 V 0.313372 1.944039 103 V 0.317895 1.814386 104 V 0.328185 1.642846 105 V 0.341210 1.923460 106 V 0.365539 2.078053 107 V 0.374934 1.409700 108 V 0.386453 1.910945 109 V 0.388782 2.302015 110 V 0.413517 1.922567 111 V 0.418109 2.324278 112 V 0.433662 2.178604 113 V 0.442175 2.292257 114 V 0.442841 2.213889 115 V 0.446728 2.361831 116 V 0.465133 2.117743 117 V 0.465607 2.887139 118 V 0.477845 2.546380 119 V 0.502379 2.375496 120 V 0.518023 2.450766 121 V 0.528263 2.410627 122 V 0.543108 2.496627 123 V 0.544209 2.689368 124 V 0.544792 2.900592 125 V 0.553631 2.419721 126 V 0.557745 2.469339 127 V 0.562687 2.585834 128 V 0.576278 2.289071 129 V 0.577312 3.105502 130 V 0.612115 2.551465 131 V 0.614450 3.081819 132 V 0.642552 3.322604 133 V 0.647390 3.165805 134 V 0.651346 2.732886 135 V 0.654437 3.113539 136 V 0.658750 2.704081 137 V 0.670139 2.898765 138 V 0.707872 3.045763 139 V 0.725308 2.843988 140 V 0.754665 2.635457 141 V 0.806562 2.698955 142 V 0.825330 2.638797 143 V 0.847739 2.730408 144 V 0.853026 2.622543 145 V 0.864037 2.639408 146 V 0.865442 2.640429 147 V 0.868761 2.652389 148 V 0.896349 2.798208 149 V 0.900677 2.807845 150 V 0.917330 2.769663 151 V 0.961289 2.665059 152 V 0.962889 2.928183 153 V 0.965517 2.670355 154 V 0.967465 3.032110 155 V 1.011581 2.898807 156 V 1.022713 2.898469 157 V 1.092042 3.127937 158 V 1.097236 2.790832 159 V 1.104188 3.167764 160 V 1.151797 2.937909 161 V 1.261947 3.169135 162 V 1.265038 3.170645 163 V 1.675405 6.579315 164 V 1.730738 6.613611 165 V 2.044481 6.206702 166 V 2.050012 6.104542 167 V 4.207115 14.881980 168 V 4.237130 14.816359 169 V 4.276710 14.825508 170 V 4.279494 14.812877 171 V 8.733055 33.734396 172 V 8.795520 33.920707 173 V 75.695168 347.333003 174 V 76.893262 351.998625 Total kinetic energy from orbitals= 7.430276186082D+03 Exact polarizability: 125.175 0.001 120.639 0.000 0.000 87.183 Approx polarizability: 163.580 0.001 183.330 0.000 0.000 136.335 ******************************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 -55.45022 2 Al 1 S Cor( 2S) 1.99946 -4.93064 3 Al 1 S Val( 3S) 0.62075 -0.22104 4 Al 1 S Ryd( 4S) 0.00097 0.17186 5 Al 1 S Ryd( 5S) 0.00001 1.97333 6 Al 1 px Cor( 2p) 1.99992 -2.79790 7 Al 1 px Val( 3p) 0.32202 -0.05076 8 Al 1 px Ryd( 4p) 0.00542 0.17030 9 Al 1 py Cor( 2p) 1.99996 -2.79498 10 Al 1 py Val( 3p) 0.34873 -0.03229 11 Al 1 py Ryd( 4p) 0.00834 0.17304 12 Al 1 pz Cor( 2p) 1.99992 -2.79960 13 Al 1 pz Val( 3p) 0.30033 -0.05837 14 Al 1 pz Ryd( 4p) 0.00421 0.14703 15 Al 1 dxy Ryd( 3d) 0.01365 0.51516 16 Al 1 dxz Ryd( 3d) 0.01133 0.51021 17 Al 1 dyz Ryd( 3d) 0.00907 0.41730 18 Al 1 dx2y2 Ryd( 3d) 0.01551 0.48570 19 Al 1 dz2 Ryd( 3d) 0.00489 0.47544 20 Al 2 S Cor( 1S) 2.00000 -55.45023 21 Al 2 S Cor( 2S) 1.99946 -4.93063 22 Al 2 S Val( 3S) 0.62075 -0.22104 23 Al 2 S Ryd( 4S) 0.00097 0.17186 24 Al 2 S Ryd( 5S) 0.00001 1.97333 25 Al 2 px Cor( 2p) 1.99992 -2.79790 26 Al 2 px Val( 3p) 0.32202 -0.05076 27 Al 2 px Ryd( 4p) 0.00542 0.17030 28 Al 2 py Cor( 2p) 1.99996 -2.79498 29 Al 2 py Val( 3p) 0.34873 -0.03229 30 Al 2 py Ryd( 4p) 0.00834 0.17304 31 Al 2 pz Cor( 2p) 1.99992 -2.79960 32 Al 2 pz Val( 3p) 0.30033 -0.05838 33 Al 2 pz Ryd( 4p) 0.00421 0.14703 34 Al 2 dxy Ryd( 3d) 0.01365 0.51516 35 Al 2 dxz Ryd( 3d) 0.01133 0.51021 36 Al 2 dyz Ryd( 3d) 0.00907 0.41730 37 Al 2 dx2y2 Ryd( 3d) 0.01551 0.48570 38 Al 2 dz2 Ryd( 3d) 0.00489 0.47544 39 Cl 3 S Cor( 1S) 2.00000 -100.50935 40 Cl 3 S Cor( 2S) 1.99979 -10.28391 41 Cl 3 S Val( 3S) 1.86797 -1.12274 42 Cl 3 S Ryd( 4S) 0.00063 0.72599 43 Cl 3 S Ryd( 5S) 0.00001 4.20440 44 Cl 3 px Cor( 2p) 1.99994 -7.27824 45 Cl 3 px Val( 3p) 1.76720 -0.40816 46 Cl 3 px Ryd( 4p) 0.00017 0.66339 47 Cl 3 py Cor( 2p) 1.99999 -7.27441 48 Cl 3 py Val( 3p) 1.95252 -0.39084 49 Cl 3 py Ryd( 4p) 0.00013 0.53046 50 Cl 3 pz Cor( 2p) 1.99997 -7.27770 51 Cl 3 pz Val( 3p) 1.83905 -0.41718 52 Cl 3 pz Ryd( 4p) 0.00024 0.53798 53 Cl 3 dxy Ryd( 3d) 0.00030 0.82177 54 Cl 3 dxz Ryd( 3d) 0.00335 0.98223 55 Cl 3 dyz Ryd( 3d) 0.00120 0.81861 56 Cl 3 dx2y2 Ryd( 3d) 0.00046 0.87224 57 Cl 3 dz2 Ryd( 3d) 0.00193 0.84526 58 Cl 4 S Cor( 1S) 2.00000 -100.50935 59 Cl 4 S Cor( 2S) 1.99979 -10.28391 60 Cl 4 S Val( 3S) 1.86797 -1.12275 61 Cl 4 S Ryd( 4S) 0.00063 0.72599 62 Cl 4 S Ryd( 5S) 0.00001 4.20440 63 Cl 4 px Cor( 2p) 1.99994 -7.27824 64 Cl 4 px Val( 3p) 1.76720 -0.40816 65 Cl 4 px Ryd( 4p) 0.00017 0.66339 66 Cl 4 py Cor( 2p) 1.99999 -7.27441 67 Cl 4 py Val( 3p) 1.95252 -0.39085 68 Cl 4 py Ryd( 4p) 0.00013 0.53046 69 Cl 4 pz Cor( 2p) 1.99997 -7.27770 70 Cl 4 pz Val( 3p) 1.83905 -0.41718 71 Cl 4 pz Ryd( 4p) 0.00024 0.53797 72 Cl 4 dxy Ryd( 3d) 0.00030 0.82176 73 Cl 4 dxz Ryd( 3d) 0.00335 0.98224 74 Cl 4 dyz Ryd( 3d) 0.00120 0.81861 75 Cl 4 dx2y2 Ryd( 3d) 0.00046 0.87224 76 Cl 4 dz2 Ryd( 3d) 0.00193 0.84526 77 Cl 5 S Cor( 1S) 2.00000 -100.47662 78 Cl 5 S Cor( 2S) 1.99978 -10.19447 79 Cl 5 S Val( 3S) 1.88737 -1.08700 80 Cl 5 S Ryd( 4S) 0.00018 0.70492 81 Cl 5 S Ryd( 5S) 0.00002 4.25632 82 Cl 5 px Cor( 2p) 1.99998 -7.22076 83 Cl 5 px Val( 3p) 1.89796 -0.34187 84 Cl 5 px Ryd( 4p) 0.00037 0.59000 85 Cl 5 py Cor( 2p) 1.99995 -7.22360 86 Cl 5 py Val( 3p) 1.77520 -0.36431 87 Cl 5 py Ryd( 4p) 0.00114 0.51669 88 Cl 5 pz Cor( 2p) 1.99999 -7.22020 89 Cl 5 pz Val( 3p) 1.92519 -0.33753 90 Cl 5 pz Ryd( 4p) 0.00036 0.51492 91 Cl 5 dxy Ryd( 3d) 0.00198 0.97466 92 Cl 5 dxz Ryd( 3d) 0.00024 0.86369 93 Cl 5 dyz Ryd( 3d) 0.00103 0.88704 94 Cl 5 dx2y2 Ryd( 3d) 0.00182 0.95925 95 Cl 5 dz2 Ryd( 3d) 0.00081 0.91726 96 Cl 6 S Cor( 1S) 2.00000 -100.47662 97 Cl 6 S Cor( 2S) 1.99978 -10.19446 98 Cl 6 S Val( 3S) 1.88737 -1.08699 99 Cl 6 S Ryd( 4S) 0.00018 0.70493 100 Cl 6 S Ryd( 5S) 0.00002 4.25633 101 Cl 6 px Cor( 2p) 1.99998 -7.22076 102 Cl 6 px Val( 3p) 1.89797 -0.34186 103 Cl 6 px Ryd( 4p) 0.00037 0.59000 104 Cl 6 py Cor( 2p) 1.99995 -7.22360 105 Cl 6 py Val( 3p) 1.77519 -0.36431 106 Cl 6 py Ryd( 4p) 0.00114 0.51669 107 Cl 6 pz Cor( 2p) 1.99999 -7.22020 108 Cl 6 pz Val( 3p) 1.92520 -0.33753 109 Cl 6 pz Ryd( 4p) 0.00036 0.51492 110 Cl 6 dxy Ryd( 3d) 0.00198 0.97465 111 Cl 6 dxz Ryd( 3d) 0.00024 0.86369 112 Cl 6 dyz Ryd( 3d) 0.00103 0.88704 113 Cl 6 dx2y2 Ryd( 3d) 0.00182 0.95926 114 Cl 6 dz2 Ryd( 3d) 0.00081 0.91727 115 Br 7 S Cor( 1S) 2.00000 -476.56998 116 Br 7 S Cor( 2S) 1.99992 -68.05920 117 Br 7 S Cor( 3S) 1.99979 -8.33302 118 Br 7 S Val( 4S) 1.88563 -1.14604 119 Br 7 S Ryd( 6S) 0.00021 19.40286 120 Br 7 S Ryd( 5S) 0.00018 0.57773 121 Br 7 S Ryd( 8S) 0.00000 45.00087 122 Br 7 S Ryd( 7S) 0.00000 21.82832 123 Br 7 px Cor( 2p) 1.99999 -55.10213 124 Br 7 px Cor( 3p) 1.99995 -7.84344 125 Br 7 px Val( 4p) 1.84784 -0.32326 126 Br 7 px Ryd( 5p) 0.00033 0.74029 127 Br 7 py Cor( 2p) 1.99999 -55.10286 128 Br 7 py Cor( 3p) 1.99992 -7.84570 129 Br 7 py Val( 4p) 1.75243 -0.33482 130 Br 7 py Ryd( 5p) 0.00066 0.77039 131 Br 7 pz Cor( 2p) 2.00000 -55.10157 132 Br 7 pz Cor( 3p) 1.99998 -7.84199 133 Br 7 pz Val( 4p) 1.91227 -0.31637 134 Br 7 pz Ryd( 5p) 0.00020 0.55750 135 Br 7 dxy Cor( 3d) 1.99996 -2.66408 136 Br 7 dxy Ryd( 4d) 0.00240 0.69863 137 Br 7 dxz Cor( 3d) 1.99999 -2.66037 138 Br 7 dxz Ryd( 4d) 0.00076 0.47836 139 Br 7 dyz Cor( 3d) 1.99999 -2.66250 140 Br 7 dyz Ryd( 4d) 0.00176 0.51482 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66399 142 Br 7 dx2y2 Ryd( 4d) 0.00243 0.58240 143 Br 7 dz2 Cor( 3d) 1.99998 -2.66065 144 Br 7 dz2 Ryd( 4d) 0.00076 0.54769 145 Br 8 S Cor( 1S) 2.00000 -476.56998 146 Br 8 S Cor( 2S) 1.99992 -68.05921 147 Br 8 S Cor( 3S) 1.99979 -8.33300 148 Br 8 S Val( 4S) 1.88563 -1.14603 149 Br 8 S Ryd( 6S) 0.00021 19.40274 150 Br 8 S Ryd( 5S) 0.00018 0.57788 151 Br 8 S Ryd( 8S) 0.00000 45.00039 152 Br 8 S Ryd( 7S) 0.00000 21.82878 153 Br 8 px Cor( 2p) 1.99999 -55.10214 154 Br 8 px Cor( 3p) 1.99995 -7.84343 155 Br 8 px Val( 4p) 1.84785 -0.32326 156 Br 8 px Ryd( 5p) 0.00033 0.74029 157 Br 8 py Cor( 2p) 1.99999 -55.10286 158 Br 8 py Cor( 3p) 1.99992 -7.84569 159 Br 8 py Val( 4p) 1.75242 -0.33482 160 Br 8 py Ryd( 5p) 0.00066 0.77041 161 Br 8 pz Cor( 2p) 2.00000 -55.10157 162 Br 8 pz Cor( 3p) 1.99998 -7.84198 163 Br 8 pz Val( 4p) 1.91227 -0.31637 164 Br 8 pz Ryd( 5p) 0.00020 0.55750 165 Br 8 dxy Cor( 3d) 1.99996 -2.66408 166 Br 8 dxy Ryd( 4d) 0.00240 0.69862 167 Br 8 dxz Cor( 3d) 1.99999 -2.66036 168 Br 8 dxz Ryd( 4d) 0.00076 0.47836 169 Br 8 dyz Cor( 3d) 1.99999 -2.66250 170 Br 8 dyz Ryd( 4d) 0.00176 0.51482 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.66398 172 Br 8 dx2y2 Ryd( 4d) 0.00243 0.58241 173 Br 8 dz2 Cor( 3d) 1.99998 -2.66065 174 Br 8 dz2 Ryd( 4d) 0.00076 0.54769 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 1.33551 9.99925 1.59183 0.07340 11.66449 Al 2 1.33551 9.99925 1.59183 0.07340 11.66449 Cl 3 -0.43484 9.99969 7.42674 0.00841 17.43484 Cl 4 -0.43484 9.99969 7.42674 0.00841 17.43484 Cl 5 -0.49336 9.99970 7.48573 0.00794 17.49336 Cl 6 -0.49336 9.99970 7.48573 0.00794 17.49336 Br 7 -0.40731 27.99945 7.39817 0.00969 35.40731 Br 8 -0.40732 27.99945 7.39817 0.00969 35.40732 ======================================================================= * Total * 0.00000 115.99618 47.80493 0.19889 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80493 ( 99.5936% of 48) Natural Minimal Basis 163.80111 ( 99.8787% of 164) Natural Rydberg Basis 0.19889 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.97)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( 1.89)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.89)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) 1.90 162.96570 1.03430 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99615 ( 99.997% of 116) Valence Lewis 46.96955 ( 97.853% of 48) ================== ============================ Total Lewis 162.96570 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84557 ( 0.516% of 164) Rydberg non-Lewis 0.18873 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03430 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96830) BD ( 1)Al 1 -Cl 3 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 0.0002 0.6894 0.0483 0.0082 -0.1494 -0.0095 0.0874 0.0446 ( 88.01%) 0.9381*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 -0.5241 0.0048 0.0016 -0.0305 -0.0021 0.0101 0.0177 2. (1.96830) BD ( 1)Al 1 -Cl 4 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 -0.0002 -0.6894 -0.0483 0.0082 0.1494 0.0095 0.0874 0.0446 ( 88.01%) 0.9381*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 0.5241 -0.0048 0.0016 0.0305 0.0021 0.0101 0.0177 3. (1.97652) BD ( 1)Al 1 -Cl 5 ( 17.24%) 0.4152*Al 1 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 -0.3827 -0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 -0.1021 0.0000 0.0000 0.1048 0.0723 ( 82.76%) 0.9097*Cl 5 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 0.3522 -0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0237 0.0209 4. (1.97156) BD ( 1)Al 1 -Br 8 ( 20.26%) 0.4501*Al 1 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 0.0001 0.4833 0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 -0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 79.74%) 0.8930*Br 8 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 -0.4764 -0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 5. (1.96830) BD ( 1)Al 2 -Cl 3 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0353 0.0026 -0.0002 -0.6894 -0.0483 0.0082 -0.1494 0.0095 -0.0874 -0.0446 ( 88.01%) 0.9381*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 0.5241 -0.0048 0.0016 -0.0305 0.0021 -0.0101 -0.0177 6. (1.96830) BD ( 1)Al 2 -Cl 4 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0354 0.0026 0.0002 0.6894 0.0483 0.0082 0.1494 -0.0095 -0.0874 -0.0446 ( 88.01%) 0.9381*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 -0.5241 0.0048 0.0016 0.0305 -0.0021 -0.0101 -0.0177 7. (1.97652) BD ( 1)Al 2 -Cl 6 ( 17.24%) 0.4152*Al 2 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 0.3827 0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 0.1021 0.0000 0.0000 0.1048 0.0723 ( 82.76%) 0.9097*Cl 6 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 -0.3522 0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0237 0.0209 8. (1.97156) BD ( 1)Al 2 -Br 7 ( 20.26%) 0.4501*Al 2 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 -0.0001 -0.4834 -0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 79.74%) 0.8930*Br 7 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 0.4765 0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 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. (1.99945) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0001 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. (1.99945) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 16. (1.99992) CR ( 3)Al 2 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 17. (1.99996) 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. (1.99998) 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. (1.99998) 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 0.0001 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. (1.99995) 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 0.0000 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. (1.99992) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99998) 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. (1.99996) 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. (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 0.0002 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. (1.99998) 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. (1.99992) 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 -0.0001 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. (1.99995) 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 0.0000 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. (1.99992) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99998) 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. (1.99996) 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. (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 -0.0002 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. (1.99998) 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. (1.98251) LP ( 1)Cl 3 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7428 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0004 0.0001 0.6689 -0.0040 0.0000 0.0000 0.0012 0.0005 -0.0168 68. (1.95398) LP ( 2)Cl 3 s( 0.01%)p99.99( 99.93%)d 3.93( 0.05%) 0.0000 0.0000 0.0115 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9986 -0.0056 0.0000 -0.0451 -0.0008 0.0000 0.0000 0.0227 0.0009 0.0017 69. (1.98251) LP ( 1)Cl 4 s( 55.19%)p 0.81( 44.79%)d 0.00( 0.03%) 0.0000 -0.0002 0.7428 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0004 -0.0001 -0.6689 0.0040 0.0000 0.0000 -0.0012 0.0005 -0.0168 70. (1.95398) LP ( 2)Cl 4 s( 0.01%)p99.99( 99.93%)d 3.93( 0.05%) 0.0000 0.0000 0.0115 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9986 -0.0056 0.0000 0.0451 0.0008 0.0000 0.0000 -0.0227 0.0009 0.0017 71. (1.98408) LP ( 1)Cl 5 s( 71.17%)p 0.40( 28.82%)d 0.00( 0.02%) 0.0000 -0.0004 0.8436 0.0003 0.0013 0.0001 0.2187 -0.0030 0.0002 0.4902 -0.0079 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0000 0.0071 0.0065 72. (1.93265) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 0.9094 0.0098 0.0000 -0.4149 -0.0044 0.0000 -0.0001 0.0000 -0.0156 0.0000 0.0000 -0.0192 0.0003 73. (1.92662) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0102 -0.0224 0.0000 0.0000 74. (1.98408) LP ( 1)Cl 6 s( 71.17%)p 0.40( 28.82%)d 0.00( 0.02%) 0.0000 -0.0004 0.8436 0.0003 0.0013 -0.0001 -0.2186 0.0030 0.0002 0.4902 -0.0079 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0071 0.0065 75. (1.93265) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 -0.9094 -0.0098 0.0000 -0.4149 -0.0044 0.0000 0.0001 0.0000 0.0156 0.0000 0.0000 -0.0192 0.0003 76. (1.92662) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0102 -0.0224 0.0000 0.0000 77. (1.98213) LP ( 1)Br 7 s( 75.67%)p 0.32( 24.32%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8699 0.0044 0.0001 0.0000 0.0000 0.0000 0.0002 -0.2604 -0.0021 -0.0001 0.0002 -0.4188 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0044 78. (1.92328) LP ( 2)Br 7 s( 0.01%)p99.99( 99.87%)d10.70( 0.12%) 0.0000 0.0000 0.0000 0.0105 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8388 0.0063 0.0000 0.0000 0.5432 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0320 0.0000 0.0012 79. (1.91484) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0002 0.0194 -0.0003 0.0297 0.0000 0.0000 0.0000 0.0000 80. (1.98214) LP ( 1)Br 8 s( 75.67%)p 0.32( 24.32%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8699 0.0044 0.0001 0.0000 0.0000 0.0000 -0.0002 0.2603 0.0021 -0.0001 0.0002 -0.4188 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0044 81. (1.92328) LP ( 2)Br 8 s( 0.01%)p99.99( 99.87%)d10.73( 0.12%) 0.0000 0.0000 0.0000 0.0105 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.8388 -0.0063 0.0000 0.0000 0.5431 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0125 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0320 0.0000 0.0012 82. (1.91484) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0002 -0.0194 -0.0003 0.0297 0.0000 0.0000 0.0000 0.0000 83. (0.02715) RY*( 1)Al 1 s( 0.09%)p99.99( 20.60%)d99.99( 79.30%) 0.0000 0.0000 0.0284 0.0074 -0.0092 0.0000 0.1931 -0.3858 0.0000 0.0564 -0.1293 0.0000 0.0000 0.0000 -0.0582 0.0000 0.0000 0.8432 0.2804 84. (0.02375) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.88%)d 3.79( 79.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2207 -0.4001 0.0000 0.8895 -0.0044 0.0000 0.0000 85. (0.01894) RY*( 3)Al 1 s( 0.06%)p99.99( 31.76%)d99.99( 68.18%) 0.0000 0.0000 0.0081 0.0220 -0.0069 0.0000 0.0473 -0.1012 0.0000 -0.1616 0.5282 0.0000 0.0000 0.0000 0.8210 0.0000 0.0000 0.0760 0.0447 86. (0.00910) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.0566 0.0000 0.0265 0.9979 0.0000 0.0000 87. (0.00455) RY*( 5)Al 1 s( 0.39%)p99.99( 70.32%)d75.52( 29.29%) 0.0000 0.0000 0.0064 0.0616 -0.0066 0.0000 -0.0041 -0.2831 0.0000 0.0275 0.7888 0.0000 0.0000 0.0000 -0.5353 0.0000 0.0000 -0.0634 0.0482 88. (0.00305) RY*( 6)Al 1 s( 4.32%)p 8.42( 36.37%)d13.74( 59.31%) 0.0000 0.0000 0.0196 0.2067 -0.0084 0.0000 0.0127 -0.5562 0.0000 -0.0076 -0.2326 0.0000 0.0000 0.0000 0.0858 0.0000 0.0000 -0.4858 0.5914 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.9122 0.0000 0.4043 -0.0628 0.0000 0.0000 90. (0.00179) RY*( 8)Al 1 s( 7.48%)p 4.98( 37.28%)d 7.38( 55.24%) 0.0000 0.0000 -0.0185 0.2719 0.0231 0.0000 -0.0537 -0.5896 0.0000 -0.0107 -0.1487 0.0000 0.0000 0.0000 0.0602 0.0000 0.0000 -0.0308 -0.7402 91. (0.00061) RY*( 9)Al 1 s( 87.87%)p 0.12( 10.36%)d 0.02( 1.77%) 0.0000 0.0000 -0.0044 0.9372 -0.0158 0.0000 0.0322 0.3185 0.0000 0.0120 0.0315 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.1078 0.0752 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 93. (0.02715) RY*( 1)Al 2 s( 0.09%)p99.99( 20.60%)d99.99( 79.30%) 0.0000 0.0000 0.0284 0.0074 -0.0092 0.0000 -0.1931 0.3858 0.0000 0.0565 -0.1293 0.0000 0.0000 0.0000 0.0582 -0.0001 0.0000 0.8432 0.2804 94. (0.02375) RY*( 2)Al 2 s( 0.00%)p 1.00( 20.88%)d 3.79( 79.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2207 0.4001 0.0000 0.8895 0.0044 0.0001 0.0000 95. (0.01894) RY*( 3)Al 2 s( 0.06%)p99.99( 31.76%)d99.99( 68.18%) 0.0000 0.0000 0.0081 0.0220 -0.0069 0.0000 -0.0473 0.1013 0.0000 -0.1615 0.5282 0.0000 0.0000 0.0000 -0.8210 0.0000 0.0000 0.0759 0.0447 96. (0.00910) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.0566 0.0000 -0.0265 0.9979 0.0000 0.0000 97. (0.00455) RY*( 5)Al 2 s( 0.39%)p99.99( 70.32%)d75.52( 29.29%) 0.0000 0.0000 0.0064 0.0616 -0.0067 0.0000 0.0041 0.2831 0.0000 0.0275 0.7888 0.0000 0.0000 0.0000 0.5353 0.0000 0.0000 -0.0633 0.0482 98. (0.00305) RY*( 6)Al 2 s( 4.32%)p 8.42( 36.37%)d13.74( 59.31%) 0.0000 0.0000 0.0196 0.2067 -0.0084 0.0000 -0.0127 0.5562 0.0000 -0.0076 -0.2326 0.0000 0.0000 0.0000 -0.0858 0.0000 0.0000 -0.4858 0.5914 99. (0.00197) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0228 0.9122 0.0000 -0.4043 -0.0628 0.0000 0.0000 100. (0.00179) RY*( 8)Al 2 s( 7.48%)p 4.98( 37.28%)d 7.39( 55.24%) 0.0000 0.0000 -0.0185 0.2719 0.0231 0.0000 0.0537 0.5896 0.0000 -0.0107 -0.1488 0.0000 0.0000 0.0000 -0.0602 0.0000 0.0000 -0.0308 -0.7402 101. (0.00061) RY*( 9)Al 2 s( 87.87%)p 0.12( 10.36%)d 0.02( 1.77%) 0.0000 0.0000 -0.0044 0.9372 -0.0158 0.0000 -0.0322 -0.3185 0.0000 0.0120 0.0315 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.1078 0.0752 102. (0.00001) RY*(10)Al 2 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 103. (0.00039) RY*( 1)Cl 3 s( 0.08%)p99.99( 8.72%)d99.99( 91.20%) 0.0000 0.0000 -0.0003 0.0103 0.0257 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0798 0.0000 -0.0227 -0.2835 0.0000 0.0000 0.0772 0.4451 -0.8414 104. (0.00033) RY*( 2)Cl 3 s( 81.10%)p 0.21( 17.01%)d 0.02( 1.89%) 0.0000 0.0000 0.0007 0.8933 0.1140 0.0000 0.0000 0.0000 0.0000 -0.0016 0.1512 0.0000 0.0096 -0.3836 0.0001 0.0000 -0.0318 -0.1172 0.0641 105. (0.00029) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0068 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9779 0.2065 0.0000 0.0000 0.0000 106. (0.00025) RY*( 4)Cl 3 s( 0.00%)p 1.00( 22.94%)d 3.36( 77.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0380 -0.4774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1970 0.8555 0.0000 0.0000 0.0000 107. (0.00017) RY*( 5)Cl 3 s( 0.09%)p 4.54( 0.40%)d99.99( 99.51%) 0.0000 0.0000 -0.0010 0.0297 0.0013 0.0000 0.0000 -0.0001 0.0000 0.0221 0.0591 0.0000 0.0040 -0.0006 0.0000 0.0000 0.9790 0.1209 0.1487 108. (0.00015) RY*( 6)Cl 3 s( 14.35%)p 2.97( 42.66%)d 3.00( 42.99%) 0.0000 0.0000 -0.0083 0.3754 -0.0504 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.1611 0.0000 0.0208 0.6326 0.0000 0.0000 -0.0995 0.6346 0.1313 109. (0.00015) RY*( 7)Cl 3 s( 0.00%)p 1.00( 77.13%)d 0.30( 22.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.8780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 0.4730 0.0001 0.0000 0.0000 110. (0.00006) RY*( 8)Cl 3 s( 0.41%)p99.99( 96.87%)d 6.65( 2.72%) 111. (0.00002) RY*( 9)Cl 3 s( 8.02%)p 3.89( 31.21%)d 7.58( 60.78%) 112. (0.00000) RY*(10)Cl 3 s( 95.95%)p 0.03( 3.30%)d 0.01( 0.75%) 113. (0.00039) RY*( 1)Cl 4 s( 0.08%)p99.99( 8.72%)d99.99( 91.20%) 0.0000 0.0000 -0.0003 0.0102 0.0257 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0798 0.0000 0.0227 0.2834 0.0000 0.0000 -0.0772 0.4451 -0.8414 114. (0.00033) RY*( 2)Cl 4 s( 81.10%)p 0.21( 17.01%)d 0.02( 1.88%) 0.0000 0.0000 0.0007 0.8933 0.1140 0.0000 0.0000 0.0000 0.0000 -0.0016 0.1512 0.0000 -0.0096 0.3836 0.0002 0.0000 0.0318 -0.1172 0.0640 115. (0.00029) RY*( 3)Cl 4 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0068 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9779 0.2065 0.0000 0.0000 0.0000 116. (0.00025) RY*( 4)Cl 4 s( 0.00%)p 1.00( 22.94%)d 3.36( 77.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0380 0.4774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1970 0.8555 0.0000 0.0000 0.0000 117. (0.00017) RY*( 5)Cl 4 s( 0.09%)p 4.54( 0.40%)d99.99( 99.51%) 0.0000 0.0000 -0.0010 0.0297 0.0013 0.0000 0.0000 -0.0003 0.0000 0.0221 0.0592 0.0000 -0.0040 0.0006 0.0000 0.0001 -0.9790 0.1209 0.1487 118. (0.00015) RY*( 6)Cl 4 s( 14.35%)p 2.97( 42.65%)d 3.00( 42.99%) 0.0000 0.0000 -0.0083 0.3754 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.1611 0.0000 -0.0208 -0.6326 0.0000 0.0000 0.0996 0.6346 0.1313 119. (0.00015) RY*( 7)Cl 4 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.8781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 -0.4729 -0.0003 0.0000 0.0000 120. (0.00006) RY*( 8)Cl 4 s( 0.41%)p99.99( 96.87%)d 6.65( 2.72%) 121. (0.00002) RY*( 9)Cl 4 s( 8.02%)p 3.89( 31.21%)d 7.58( 60.78%) 122. (0.00000) RY*(10)Cl 4 s( 95.95%)p 0.03( 3.30%)d 0.01( 0.75%) 123. (0.00025) RY*( 1)Cl 5 s( 59.90%)p 0.04( 2.13%)d 0.63( 37.97%) 0.0000 0.0000 0.0014 0.7738 -0.0175 0.0000 0.0118 -0.1170 0.0000 -0.0122 -0.0857 0.0000 0.0000 0.0000 0.3905 0.0000 0.0000 0.4514 0.1529 124. (0.00013) RY*( 2)Cl 5 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0070 0.7653 -0.0001 0.2598 0.5888 0.0001 0.0001 125. (0.00014) RY*( 3)Cl 5 s( 17.14%)p 2.06( 35.34%)d 2.77( 47.53%) 0.0000 0.0000 0.0005 0.4130 0.0279 0.0000 -0.0138 -0.4794 0.0000 0.0014 -0.3512 0.0000 0.0000 0.0000 -0.2895 0.0000 0.0000 -0.6210 -0.0766 126. (0.00011) RY*( 4)Cl 5 s( 1.36%)p34.00( 46.20%)d38.60( 52.44%) 0.0000 0.0000 -0.0124 0.0920 -0.0705 0.0000 0.0238 -0.1686 0.0000 0.0391 0.6569 0.0000 0.0000 0.0001 0.4815 0.0000 0.0001 -0.3583 -0.4053 127. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 38.55%)d 1.59( 61.45%) 128. (0.00004) RY*( 6)Cl 5 s( 7.62%)p 9.58( 73.00%)d 2.54( 19.38%) 129. (0.00002) RY*( 7)Cl 5 s( 16.79%)p 2.35( 39.40%)d 2.61( 43.81%) 130. (0.00000) RY*( 8)Cl 5 s( 95.16%)p 0.04( 3.76%)d 0.01( 1.07%) 131. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 2.93%)d33.17( 97.07%) 132. (0.00000) RY*(10)Cl 5 s( 2.06%)p 0.20( 0.41%)d47.41( 97.54%) 133. (0.00025) RY*( 1)Cl 6 s( 59.90%)p 0.04( 2.13%)d 0.63( 37.97%) 0.0000 0.0000 0.0014 0.7738 -0.0175 0.0000 -0.0118 0.1170 0.0000 -0.0122 -0.0856 0.0000 0.0000 0.0000 -0.3906 0.0000 0.0000 0.4514 0.1529 134. (0.00013) RY*( 2)Cl 6 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0070 0.7653 -0.0001 -0.2598 0.5889 -0.0001 -0.0001 135. (0.00014) RY*( 3)Cl 6 s( 17.14%)p 2.06( 35.33%)d 2.77( 47.53%) 0.0000 0.0000 0.0005 0.4131 0.0279 0.0000 0.0138 0.4794 0.0000 0.0014 -0.3512 0.0000 0.0000 0.0000 0.2896 0.0000 0.0000 -0.6209 -0.0766 136. (0.00011) RY*( 4)Cl 6 s( 1.36%)p33.99( 46.20%)d38.58( 52.44%) 0.0000 0.0000 -0.0124 0.0920 -0.0705 0.0000 -0.0238 0.1686 0.0000 0.0391 0.6568 0.0000 0.0000 -0.0001 -0.4814 0.0000 -0.0001 -0.3584 -0.4053 137. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 38.56%)d 1.59( 61.44%) 138. (0.00004) RY*( 6)Cl 6 s( 7.61%)p 9.59( 73.01%)d 2.55( 19.38%) 139. (0.00002) RY*( 7)Cl 6 s( 16.78%)p 2.35( 39.40%)d 2.61( 43.81%) 140. (0.00000) RY*( 8)Cl 6 s( 95.16%)p 0.04( 3.76%)d 0.01( 1.08%) 141. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 2.93%)d33.17( 97.07%) 142. (0.00000) RY*(10)Cl 6 s( 2.06%)p 0.20( 0.40%)d47.40( 97.54%) 143. (0.00028) RY*( 1)Br 7 s( 58.69%)p 0.42( 24.73%)d 0.28( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.7659 -0.0079 0.0000 0.0000 0.0000 -0.0108 -0.4791 0.0000 0.0000 0.0085 -0.1327 0.0000 0.0000 0.0000 0.0000 0.0000 0.3145 0.0000 0.0000 0.0000 0.0000 0.0000 0.2341 0.0000 0.1098 144. (0.00021) RY*( 2)Br 7 s( 1.85%)p 8.50( 15.75%)d44.48( 82.40%) 0.0000 0.0000 0.0000 -0.0145 -0.0450 0.0942 -0.0850 -0.0140 0.0000 0.0000 -0.0171 0.0356 0.0000 0.0000 -0.0412 0.3927 0.0000 0.0000 0.0000 0.0000 0.0000 0.5569 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5387 0.0000 -0.4729 145. (0.00013) RY*( 3)Br 7 s( 1.07%)p34.91( 37.19%)d57.95( 61.74%) 0.0000 0.0000 0.0000 0.0041 0.0973 0.0337 -0.0050 -0.0005 0.0000 0.0000 0.0302 -0.3478 0.0000 0.0000 -0.0032 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2971 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7266 0.0000 0.0339 146. (0.00009) RY*( 4)Br 7 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 147. (0.00005) RY*( 5)Br 7 s( 0.00%)p 1.00( 84.32%)d 0.19( 15.68%) 148. (0.00005) RY*( 6)Br 7 s( 44.57%)p 0.58( 25.99%)d 0.66( 29.44%) 149. (0.00003) RY*( 7)Br 7 s( 31.64%)p 2.05( 64.75%)d 0.11( 3.61%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 151. (0.00000) RY*( 9)Br 7 s( 96.10%)p 0.02( 1.50%)d 0.02( 2.40%) 152. (0.00000) RY*(10)Br 7 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.03%) 153. (0.00001) RY*(11)Br 7 s( 53.54%)p 0.49( 26.40%)d 0.37( 20.06%) 154. (0.00001) RY*(12)Br 7 s( 12.60%)p 0.32( 3.98%)d 6.62( 83.42%) 155. (0.00028) RY*( 1)Br 8 s( 58.69%)p 0.42( 24.73%)d 0.28( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0140 0.7659 -0.0079 0.0000 0.0000 0.0000 0.0108 0.4791 0.0000 0.0000 0.0085 -0.1326 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3146 0.0000 0.0000 0.0000 0.0000 0.0000 0.2340 0.0000 0.1098 156. (0.00021) RY*( 2)Br 8 s( 1.85%)p 8.50( 15.75%)d44.50( 82.40%) 0.0000 0.0000 0.0000 -0.0145 -0.0450 0.0942 -0.0850 -0.0140 0.0000 0.0000 0.0171 -0.0357 0.0000 0.0000 -0.0412 0.3927 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5569 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5388 0.0000 -0.4729 157. (0.00013) RY*( 3)Br 8 s( 1.07%)p34.91( 37.19%)d57.96( 61.74%) 0.0000 0.0000 0.0000 0.0041 0.0973 0.0337 -0.0050 -0.0005 0.0000 0.0000 -0.0302 0.3478 0.0000 0.0000 -0.0032 -0.5001 0.0000 0.0000 0.0000 0.0000 0.0000 0.2972 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7266 0.0000 0.0339 158. (0.00009) RY*( 4)Br 8 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 159. (0.00005) RY*( 5)Br 8 s( 0.00%)p 1.00( 84.32%)d 0.19( 15.68%) 160. (0.00005) RY*( 6)Br 8 s( 44.56%)p 0.58( 25.99%)d 0.66( 29.44%) 161. (0.00003) RY*( 7)Br 8 s( 31.64%)p 2.05( 64.75%)d 0.11( 3.61%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 163. (0.00000) RY*( 9)Br 8 s( 96.10%)p 0.02( 1.50%)d 0.02( 2.40%) 164. (0.00000) RY*(10)Br 8 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.03%) 165. (0.00001) RY*(11)Br 8 s( 53.54%)p 0.49( 26.40%)d 0.37( 20.06%) 166. (0.00001) RY*(12)Br 8 s( 12.59%)p 0.32( 3.98%)d 6.62( 83.42%) 167. (0.13499) BD*( 1)Al 1 -Cl 3 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 0.0002 0.6894 0.0483 0.0082 -0.1494 -0.0095 0.0874 0.0446 ( 11.99%) -0.3463*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 -0.5241 0.0048 0.0016 -0.0305 -0.0021 0.0101 0.0177 168. (0.13499) BD*( 1)Al 1 -Cl 4 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0353 -0.0026 -0.0002 -0.6894 -0.0483 0.0082 0.1494 0.0095 0.0874 0.0446 ( 11.99%) -0.3463*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 0.5241 -0.0048 0.0016 0.0305 0.0021 0.0101 0.0177 169. (0.08030) BD*( 1)Al 1 -Cl 5 ( 82.76%) 0.9097*Al 1 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 -0.3827 -0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 -0.1021 0.0000 0.0000 0.1048 0.0723 ( 17.24%) -0.4152*Cl 5 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 0.3522 -0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0237 0.0209 170. (0.07250) BD*( 1)Al 1 -Br 8 ( 79.74%) 0.8930*Al 1 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 0.0001 0.4833 0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 -0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 20.26%) -0.4501*Br 8 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 -0.4764 -0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 171. (0.13500) BD*( 1)Al 2 -Cl 3 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0353 0.0026 -0.0002 -0.6894 -0.0483 0.0082 -0.1494 0.0095 -0.0874 -0.0446 ( 11.99%) -0.3463*Cl 3 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 0.5241 -0.0048 0.0016 -0.0305 0.0021 -0.0101 -0.0177 172. (0.13499) BD*( 1)Al 2 -Cl 4 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0354 0.0026 0.0002 0.6894 0.0483 0.0082 0.1494 -0.0095 -0.0874 -0.0446 ( 11.99%) -0.3463*Cl 4 s( 22.40%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0291 0.0004 0.0000 -0.5241 0.0048 0.0016 0.0305 -0.0021 -0.0101 -0.0177 173. (0.08030) BD*( 1)Al 2 -Cl 6 ( 82.76%) 0.9097*Al 2 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 0.3827 0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 0.1021 0.0000 0.0000 0.1048 0.0723 ( 17.24%) -0.4152*Cl 6 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 -0.3522 0.0077 0.0000 0.7651 -0.0237 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0237 0.0209 174. (0.07249) BD*( 1)Al 2 -Br 7 ( 79.74%) 0.8930*Al 2 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 -0.0001 -0.4834 -0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0000 0.0000 0.1185 0.0000 0.0000 -0.0655 -0.0624 ( 20.26%) -0.4501*Br 7 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 0.4765 0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 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 44.7 183.1 37.0 183.9 7.7 126.3 2.3 9.1 2. BD ( 1)Al 1 -Cl 4 135.3 183.1 143.0 183.9 7.7 53.7 2.3 9.1 3. BD ( 1)Al 1 -Cl 5 90.0 65.5 90.0 62.2 3.3 -- -- -- 4. BD ( 1)Al 1 -Br 8 90.0 303.0 90.0 305.9 2.9 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.7 356.9 37.0 356.1 7.7 126.3 177.7 9.1 6. BD ( 1)Al 2 -Cl 4 135.3 356.9 143.0 356.1 7.7 53.7 177.7 9.1 7. BD ( 1)Al 2 -Cl 6 90.0 114.5 90.0 117.8 3.3 -- -- -- 8. BD ( 1)Al 2 -Br 7 90.0 237.0 90.0 234.1 2.9 -- -- -- 67. LP ( 1)Cl 3 -- -- 1.8 270.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 92.6 270.0 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 178.2 270.0 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 87.4 270.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 65.9 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 335.5 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 114.1 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 204.5 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 78. LP ( 2)Br 7 -- -- 90.0 147.1 -- -- -- -- 79. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.0 32.9 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 44.7 183.1 37.0 183.9 7.7 126.3 2.3 9.1 168. BD*( 1)Al 1 -Cl 4 135.3 183.1 143.0 183.9 7.7 53.7 2.3 9.1 171. BD*( 1)Al 2 -Cl 3 44.7 356.9 37.0 356.1 7.7 126.3 177.7 9.1 172. BD*( 1)Al 2 -Cl 4 135.3 356.9 143.0 356.1 7.7 53.7 177.7 9.1 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 / 84. RY*( 2)Al 1 0.52 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.82 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.21 0.78 0.028 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.02 0.75 0.025 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.92 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.28 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 7 0.82 0.75 0.022 2. BD ( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 0.52 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.82 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.21 0.78 0.028 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.02 0.75 0.025 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.28 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 0.92 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 7 0.82 0.75 0.022 3. BD ( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 0.54 1.12 0.022 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 0.58 1.10 0.023 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.91 0.75 0.035 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.90 0.75 0.035 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 8 0.73 0.80 0.022 4. BD ( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 1.39 1.06 0.034 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.84 0.71 0.033 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.84 0.71 0.033 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 0.80 0.80 0.023 5. BD ( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 0.52 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.92 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.28 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Br 8 0.82 0.75 0.022 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.82 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 6 1.21 0.78 0.028 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 7 1.02 0.75 0.025 6. BD ( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 0.52 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.28 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 0.92 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Br 8 0.82 0.75 0.022 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.82 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 6 1.21 0.78 0.028 6. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 7 1.02 0.75 0.025 7. BD ( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 0.54 1.12 0.022 7. BD ( 1)Al 2 -Cl 6 / 95. RY*( 3)Al 2 0.58 1.10 0.023 7. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 3 1.91 0.75 0.035 7. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 4 1.91 0.75 0.035 7. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 7 0.73 0.80 0.022 8. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 1.39 1.06 0.034 8. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.84 0.71 0.033 8. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 1.84 0.71 0.033 8. BD ( 1)Al 2 -Br 7 /173. BD*( 1)Al 2 -Cl 6 0.80 0.80 0.023 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.93 4.97 0.063 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 0.93 4.97 0.063 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.93 4.97 0.063 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.93 4.97 0.063 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.73 10.68 0.080 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.73 10.68 0.080 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.73 10.68 0.080 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.73 10.68 0.080 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 1.09 10.60 0.097 30. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 1.25 10.58 0.103 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 1.09 10.60 0.097 35. CR ( 2)Cl 6 / 95. RY*( 3)Al 2 1.25 10.58 0.103 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 2.87 68.44 0.397 40. CR ( 2)Br 7 / 97. RY*( 5)Al 2 0.98 68.32 0.231 41. CR ( 3)Br 7 / 95. RY*( 3)Al 2 0.87 8.71 0.078 41. CR ( 3)Br 7 /173. BD*( 1)Al 2 -Cl 6 0.53 8.45 0.061 54. CR ( 2)Br 8 / 85. RY*( 3)Al 1 2.87 68.44 0.397 54. CR ( 2)Br 8 / 87. RY*( 5)Al 1 0.98 68.32 0.231 55. CR ( 3)Br 8 / 85. RY*( 3)Al 1 0.87 8.71 0.078 55. CR ( 3)Br 8 /169. BD*( 1)Al 1 -Cl 5 0.53 8.45 0.061 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.51 1.21 0.022 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.00 1.20 0.031 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.51 1.21 0.022 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 1.00 1.20 0.031 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.98 0.51 0.035 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.42 0.48 0.031 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Cl 6 2.98 0.51 0.035 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 7 2.42 0.48 0.031 69. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.51 1.21 0.022 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 1.00 1.20 0.031 69. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 0.51 1.21 0.022 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 1.00 1.20 0.031 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.98 0.51 0.035 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.42 0.48 0.031 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Cl 6 2.98 0.51 0.035 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 7 2.42 0.48 0.031 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 1.29 1.29 0.037 71. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 1.41 1.26 0.038 71. LP ( 1)Cl 5 / 87. RY*( 5)Al 1 0.56 1.14 0.023 71. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.59 1.20 0.024 71. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Br 8 1.15 0.97 0.030 72. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 1.53 0.74 0.030 72. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 1.21 0.72 0.027 72. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.55 0.59 0.016 72. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.97 0.37 0.030 72. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.97 0.37 0.030 72. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Br 8 6.44 0.42 0.047 73. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 0.97 0.73 0.024 73. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 2.11 0.75 0.036 73. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 6.17 0.37 0.043 73. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Cl 4 6.17 0.37 0.043 74. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 1.29 1.29 0.037 74. LP ( 1)Cl 6 / 95. RY*( 3)Al 2 1.41 1.26 0.038 74. LP ( 1)Cl 6 / 97. RY*( 5)Al 2 0.56 1.14 0.023 74. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.59 1.20 0.024 74. LP ( 1)Cl 6 /174. BD*( 1)Al 2 -Br 7 1.15 0.97 0.030 75. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 1.53 0.74 0.030 75. LP ( 2)Cl 6 / 95. RY*( 3)Al 2 1.21 0.72 0.027 75. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.55 0.59 0.016 75. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 3 2.97 0.37 0.030 75. LP ( 2)Cl 6 /172. BD*( 1)Al 2 -Cl 4 2.97 0.37 0.030 75. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 7 6.44 0.42 0.047 76. LP ( 3)Cl 6 / 94. RY*( 2)Al 2 0.97 0.73 0.024 76. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 2.11 0.75 0.036 76. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Cl 3 6.17 0.37 0.043 76. LP ( 3)Cl 6 /172. BD*( 1)Al 2 -Cl 4 6.17 0.37 0.043 77. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.11 1.34 0.058 77. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.78 1.22 0.042 77. LP ( 1)Br 7 /173. BD*( 1)Al 2 -Cl 6 1.46 1.08 0.036 78. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.54 0.72 0.039 78. LP ( 2)Br 7 / 98. RY*( 6)Al 2 0.56 0.63 0.017 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.05 0.35 0.030 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 3.05 0.35 0.030 78. LP ( 2)Br 7 /173. BD*( 1)Al 2 -Cl 6 6.57 0.43 0.047 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.49 0.71 0.029 79. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.47 0.73 0.030 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 6.57 0.35 0.043 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 4 6.57 0.35 0.043 80. LP ( 1)Br 8 / 85. RY*( 3)Al 1 3.11 1.34 0.058 80. LP ( 1)Br 8 / 87. RY*( 5)Al 1 1.78 1.22 0.042 80. LP ( 1)Br 8 /169. BD*( 1)Al 1 -Cl 5 1.46 1.08 0.036 81. LP ( 2)Br 8 / 83. RY*( 1)Al 1 2.54 0.72 0.039 81. LP ( 2)Br 8 / 88. RY*( 6)Al 1 0.56 0.63 0.017 81. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 3.05 0.35 0.030 81. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 3.05 0.35 0.030 81. LP ( 2)Br 8 /169. BD*( 1)Al 1 -Cl 5 6.57 0.43 0.047 82. LP ( 3)Br 8 / 84. RY*( 2)Al 1 1.49 0.71 0.029 82. LP ( 3)Br 8 / 86. RY*( 4)Al 1 1.47 0.73 0.030 82. LP ( 3)Br 8 /167. BD*( 1)Al 1 -Cl 3 6.57 0.35 0.043 82. LP ( 3)Br 8 /168. BD*( 1)Al 1 -Cl 4 6.57 0.35 0.043 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.28 0.37 0.068 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 3.20 0.36 0.108 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 0.93 0.55 0.077 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.98 0.08 0.034 167. BD*( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 2.96 0.05 0.035 168. BD*( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 1.28 0.37 0.068 168. BD*( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 3.20 0.36 0.108 168. BD*( 1)Al 1 -Cl 4 /119. RY*( 7)Cl 4 0.93 0.55 0.077 168. BD*( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.98 0.08 0.034 168. BD*( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 2.95 0.05 0.035 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.28 0.37 0.068 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.20 0.36 0.108 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 0.93 0.55 0.077 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 6 1.98 0.08 0.034 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 7 2.95 0.05 0.035 172. BD*( 1)Al 2 -Cl 4 / 93. RY*( 1)Al 2 1.28 0.37 0.068 172. BD*( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 3.20 0.36 0.108 172. BD*( 1)Al 2 -Cl 4 /119. RY*( 7)Cl 4 0.93 0.55 0.077 172. BD*( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 6 1.98 0.08 0.034 172. BD*( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 7 2.96 0.05 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96830 -0.66257 168(g),172(v),169(g),170(g) 171(g),174(v),84(g) 2. BD ( 1)Al 1 -Cl 4 1.96830 -0.66257 167(g),171(v),169(g),170(g) 172(g),174(v),84(g) 3. BD ( 1)Al 1 -Cl 5 1.97652 -0.71659 167(g),168(g),170(g),85(g) 83(g) 4. BD ( 1)Al 1 -Br 8 1.97156 -0.68079 168(g),167(g),85(g),169(g) 5. BD ( 1)Al 2 -Cl 3 1.96830 -0.66256 172(g),168(v),173(g),174(g) 167(g),170(v),94(g) 6. BD ( 1)Al 2 -Cl 4 1.96830 -0.66257 171(g),167(v),173(g),174(g) 168(g),170(v),94(g) 7. BD ( 1)Al 2 -Cl 6 1.97652 -0.71659 171(g),172(g),174(g),95(g) 93(g) 8. BD ( 1)Al 2 -Br 7 1.97156 -0.68079 171(g),172(g),95(g),173(g) 9. CR ( 1)Al 1 2.00000 -55.45022 10. CR ( 2)Al 1 1.99945 -4.93104 171(v),172(v) 11. CR ( 3)Al 1 1.99992 -2.79792 12. CR ( 4)Al 1 1.99996 -2.79497 13. CR ( 5)Al 1 1.99991 -2.79957 14. CR ( 1)Al 2 2.00000 -55.45023 15. CR ( 2)Al 2 1.99945 -4.93104 167(v),168(v) 16. CR ( 3)Al 2 1.99992 -2.79792 17. CR ( 4)Al 2 1.99996 -2.79498 18. CR ( 5)Al 2 1.99991 -2.79957 19. CR ( 1)Cl 3 2.00000 -100.50936 20. CR ( 2)Cl 3 1.99979 -10.28503 84(v),94(v) 21. CR ( 3)Cl 3 1.99994 -7.27822 22. CR ( 4)Cl 3 1.99999 -7.27444 23. CR ( 5)Cl 3 1.99997 -7.27770 24. CR ( 1)Cl 4 2.00000 -100.50936 25. CR ( 2)Cl 4 1.99979 -10.28503 84(v),94(v) 26. CR ( 3)Cl 4 1.99994 -7.27823 27. CR ( 4)Cl 4 1.99999 -7.27444 28. CR ( 5)Cl 4 1.99997 -7.27770 29. CR ( 1)Cl 5 2.00000 -100.47664 30. CR ( 2)Cl 5 1.99978 -10.19555 85(v),83(v) 31. CR ( 3)Cl 5 1.99998 -7.22076 32. CR ( 4)Cl 5 1.99995 -7.22358 33. CR ( 5)Cl 5 1.99999 -7.22020 34. CR ( 1)Cl 6 2.00000 -100.47664 35. CR ( 2)Cl 6 1.99978 -10.19555 95(v),93(v) 36. CR ( 3)Cl 6 1.99998 -7.22076 37. CR ( 4)Cl 6 1.99995 -7.22357 38. CR ( 5)Cl 6 1.99999 -7.22020 39. CR ( 1)Br 7 2.00000 -476.56998 40. CR ( 2)Br 7 1.99992 -68.06010 95(v),97(v) 41. CR ( 3)Br 7 1.99979 -8.33387 95(v),173(v) 42. CR ( 4)Br 7 1.99999 -55.10213 43. CR ( 5)Br 7 1.99995 -7.84343 44. CR ( 6)Br 7 1.99999 -55.10285 45. CR ( 7)Br 7 1.99992 -7.84566 46. CR ( 8)Br 7 2.00000 -55.10156 47. CR ( 9)Br 7 1.99998 -7.84199 48. CR ( 10)Br 7 1.99996 -2.66408 49. CR ( 11)Br 7 1.99999 -2.66037 50. CR ( 12)Br 7 1.99998 -2.66250 51. CR ( 13)Br 7 1.99998 -2.66399 52. CR ( 14)Br 7 1.99998 -2.66065 53. CR ( 1)Br 8 2.00000 -476.56998 54. CR ( 2)Br 8 1.99992 -68.06012 85(v),87(v) 55. CR ( 3)Br 8 1.99979 -8.33386 85(v),169(v) 56. CR ( 4)Br 8 1.99999 -55.10213 57. CR ( 5)Br 8 1.99995 -7.84342 58. CR ( 6)Br 8 1.99999 -55.10286 59. CR ( 7)Br 8 1.99992 -7.84565 60. CR ( 8)Br 8 2.00000 -55.10157 61. CR ( 9)Br 8 1.99998 -7.84198 62. CR ( 10)Br 8 1.99996 -2.66408 63. CR ( 11)Br 8 1.99999 -2.66036 64. CR ( 12)Br 8 1.99998 -2.66250 65. CR ( 13)Br 8 1.99998 -2.66398 66. CR ( 14)Br 8 1.99998 -2.66065 67. LP ( 1)Cl 3 1.98251 -0.80550 84(v),94(v),83(v),93(v) 68. LP ( 2)Cl 3 1.95398 -0.39111 169(v),173(v),170(v),174(v) 69. LP ( 1)Cl 4 1.98251 -0.80550 84(v),94(v),93(v),83(v) 70. LP ( 2)Cl 4 1.95398 -0.39111 173(v),169(v),170(v),174(v) 71. LP ( 1)Cl 5 1.98408 -0.88277 85(v),83(v),170(v),88(v) 87(v) 72. LP ( 2)Cl 5 1.93265 -0.33631 170(v),167(v),168(v),83(v) 85(v),87(v) 73. LP ( 3)Cl 5 1.92662 -0.33773 168(v),167(v),86(v),84(v) 74. LP ( 1)Cl 6 1.98408 -0.88276 95(v),93(v),174(v),98(v) 97(v) 75. LP ( 2)Cl 6 1.93265 -0.33631 174(v),172(v),171(v),93(v) 95(v),97(v) 76. LP ( 3)Cl 6 1.92662 -0.33772 171(v),172(v),96(v),94(v) 77. LP ( 1)Br 7 1.98213 -0.96238 95(v),97(v),173(v) 78. LP ( 2)Br 7 1.92328 -0.31511 173(v),172(v),171(v),93(v) 98(v) 79. LP ( 3)Br 7 1.91484 -0.31642 171(v),172(v),94(v),96(v) 80. LP ( 1)Br 8 1.98214 -0.96238 85(v),87(v),169(v) 81. LP ( 2)Br 8 1.92328 -0.31511 169(v),168(v),167(v),83(v) 88(v) 82. LP ( 3)Br 8 1.91484 -0.31642 167(v),168(v),84(v),86(v) 83. RY*( 1)Al 1 0.02715 0.40504 84. RY*( 2)Al 1 0.02375 0.39470 85. RY*( 3)Al 1 0.01894 0.38051 86. RY*( 4)Al 1 0.00910 0.41702 87. RY*( 5)Al 1 0.00455 0.25591 88. RY*( 6)Al 1 0.00305 0.31971 89. RY*( 7)Al 1 0.00197 0.21707 90. RY*( 8)Al 1 0.00179 0.33292 91. RY*( 9)Al 1 0.00061 0.20503 92. RY*( 10)Al 1 0.00001 1.96759 93. RY*( 1)Al 2 0.02715 0.40504 94. RY*( 2)Al 2 0.02375 0.39469 95. RY*( 3)Al 2 0.01894 0.38051 96. RY*( 4)Al 2 0.00910 0.41702 97. RY*( 5)Al 2 0.00455 0.25591 98. RY*( 6)Al 2 0.00305 0.31970 99. RY*( 7)Al 2 0.00197 0.21707 100. RY*( 8)Al 2 0.00179 0.33293 101. RY*( 9)Al 2 0.00061 0.20503 102. RY*( 10)Al 2 0.00001 1.96759 103. RY*( 1)Cl 3 0.00039 0.75983 104. RY*( 2)Cl 3 0.00033 0.75579 105. RY*( 3)Cl 3 0.00029 0.82751 106. RY*( 4)Cl 3 0.00025 1.05508 107. RY*( 5)Cl 3 0.00017 0.81047 108. RY*( 6)Cl 3 0.00015 0.63487 109. RY*( 7)Cl 3 0.00015 0.58319 110. RY*( 8)Cl 3 0.00006 0.55739 111. RY*( 9)Cl 3 0.00002 0.87359 112. RY*( 10)Cl 3 0.00000 4.14347 113. RY*( 1)Cl 4 0.00039 0.75984 114. RY*( 2)Cl 4 0.00033 0.75578 115. RY*( 3)Cl 4 0.00029 0.82750 116. RY*( 4)Cl 4 0.00025 1.05509 117. RY*( 5)Cl 4 0.00017 0.81046 118. RY*( 6)Cl 4 0.00015 0.63487 119. RY*( 7)Cl 4 0.00015 0.58318 120. RY*( 8)Cl 4 0.00006 0.55739 121. RY*( 9)Cl 4 0.00002 0.87358 122. RY*( 10)Cl 4 0.00000 4.14347 123. RY*( 1)Cl 5 0.00025 0.79789 124. RY*( 2)Cl 5 0.00013 0.60769 125. RY*( 3)Cl 5 0.00014 0.80566 126. RY*( 4)Cl 5 0.00011 0.72862 127. RY*( 5)Cl 5 0.00007 0.80421 128. RY*( 6)Cl 5 0.00004 0.74877 129. RY*( 7)Cl 5 0.00002 0.85905 130. RY*( 8)Cl 5 0.00000 4.12369 131. RY*( 9)Cl 5 0.00001 0.85395 132. RY*( 10)Cl 5 0.00000 0.85272 133. RY*( 1)Cl 6 0.00025 0.79790 134. RY*( 2)Cl 6 0.00013 0.60770 135. RY*( 3)Cl 6 0.00014 0.80565 136. RY*( 4)Cl 6 0.00011 0.72863 137. RY*( 5)Cl 6 0.00007 0.80420 138. RY*( 6)Cl 6 0.00004 0.74878 139. RY*( 7)Cl 6 0.00002 0.85907 140. RY*( 8)Cl 6 0.00000 4.12369 141. RY*( 9)Cl 6 0.00001 0.85395 142. RY*( 10)Cl 6 0.00000 0.85272 143. RY*( 1)Br 7 0.00028 0.73192 144. RY*( 2)Br 7 0.00021 0.88416 145. RY*( 3)Br 7 0.00013 0.55034 146. RY*( 4)Br 7 0.00009 0.54614 147. RY*( 5)Br 7 0.00005 0.53407 148. RY*( 6)Br 7 0.00005 4.07708 149. RY*( 7)Br 7 0.00003 4.30544 150. RY*( 8)Br 7 0.00002 0.47049 151. RY*( 9)Br 7 0.00000 42.54562 152. RY*( 10)Br 7 0.00000 21.87517 153. RY*( 11)Br 7 0.00001 11.30913 154. RY*( 12)Br 7 0.00001 3.86808 155. RY*( 1)Br 8 0.00028 0.73197 156. RY*( 2)Br 8 0.00021 0.88410 157. RY*( 3)Br 8 0.00013 0.55034 158. RY*( 4)Br 8 0.00009 0.54613 159. RY*( 5)Br 8 0.00005 0.53408 160. RY*( 6)Br 8 0.00005 4.07805 161. RY*( 7)Br 8 0.00003 4.30436 162. RY*( 8)Br 8 0.00002 0.47050 163. RY*( 9)Br 8 0.00000 42.54470 164. RY*( 10)Br 8 0.00000 21.87559 165. RY*( 11)Br 8 0.00001 11.30945 166. RY*( 12)Br 8 0.00001 3.86840 167. BD*( 1)Al 1 -Cl 3 0.13499 0.03418 168(g),171(g),172(v),84(g) 170(g),169(g),83(g),109(g) 168. BD*( 1)Al 1 -Cl 4 0.13499 0.03417 167(g),172(g),171(v),84(g) 170(g),169(g),83(g),119(g) 169. BD*( 1)Al 1 -Cl 5 0.08030 0.11456 170. BD*( 1)Al 1 -Br 8 0.07250 0.08836 171. BD*( 1)Al 2 -Cl 3 0.13500 0.03417 167(g),172(g),168(v),94(g) 174(g),173(g),93(g),109(g) 172. BD*( 1)Al 2 -Cl 4 0.13499 0.03418 168(g),167(v),171(g),94(g) 174(g),173(g),93(g),119(g) 173. BD*( 1)Al 2 -Cl 6 0.08030 0.11456 174. BD*( 1)Al 2 -Br 7 0.07249 0.08836 ------------------------------- Total Lewis 162.96570 ( 99.3693%) Valence non-Lewis 0.84557 ( 0.5156%) Rydberg non-Lewis 0.18873 ( 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 --- -8.8522 -4.1887 -3.3054 -0.0088 0.0067 0.0155 Low frequencies --- 16.3776 53.7295 79.7982 Diagonal vibrational polarizability: 91.5463628 56.4480475 34.4394126 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 -- 16.3776 53.7286 79.7982 Red. masses -- 50.1988 42.3435 43.1021 Frc consts -- 0.0079 0.0720 0.1617 IR Inten -- 0.2502 0.0000 0.0053 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.09 0.00 0.00 0.00 0.12 -0.14 0.04 0.00 2 13 -0.01 0.09 0.00 0.00 0.00 -0.12 0.14 0.04 0.00 3 17 0.00 0.39 0.01 -0.11 0.00 0.00 0.00 -0.12 0.08 4 17 0.00 0.39 -0.01 0.11 0.00 0.00 0.00 -0.12 -0.08 5 17 0.39 -0.09 0.00 0.00 0.00 0.62 -0.56 0.22 0.00 6 17 -0.39 -0.09 0.00 0.00 0.00 -0.62 0.56 0.22 0.00 7 35 0.38 -0.17 0.00 0.00 0.00 0.29 0.31 -0.06 0.00 8 35 -0.38 -0.17 0.00 0.00 0.00 -0.29 -0.31 -0.06 0.00 4 5 6 A A A Frequencies -- 100.0582 108.5319 124.4757 Red. masses -- 41.4326 38.3746 38.2359 Frc consts -- 0.2444 0.2663 0.3491 IR Inten -- 0.0114 1.9143 12.2167 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 0.37 0.00 0.00 0.00 0.25 -0.29 -0.05 0.00 2 13 0.12 -0.37 0.00 0.00 0.00 0.25 -0.29 0.05 0.00 3 17 0.15 0.00 0.00 0.00 0.51 0.35 -0.31 0.00 0.00 4 17 0.15 0.00 0.00 0.00 -0.51 0.35 -0.31 0.00 0.00 5 17 0.41 0.25 0.00 0.00 0.00 -0.04 0.37 -0.36 0.00 6 17 0.41 -0.25 0.00 0.00 0.00 -0.04 0.37 0.36 0.00 7 35 -0.29 -0.14 0.00 0.00 0.00 -0.22 0.07 -0.22 0.00 8 35 -0.29 0.14 0.00 0.00 0.00 -0.22 0.07 0.22 0.00 7 8 9 A A A Frequencies -- 128.8981 160.2366 161.2419 Red. masses -- 34.1702 31.3980 40.7521 Frc consts -- 0.3345 0.4750 0.6242 IR Inten -- 5.1522 0.0000 5.4945 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.25 0.00 0.00 0.53 0.07 -0.16 0.00 2 13 0.00 0.00 0.25 0.00 0.00 -0.53 -0.07 -0.16 0.00 3 17 0.00 -0.39 0.33 -0.38 0.00 0.00 0.00 0.55 0.00 4 17 0.00 0.39 0.33 0.38 0.00 0.00 0.00 0.55 0.00 5 17 0.00 0.00 -0.42 0.00 0.00 -0.26 -0.31 0.02 0.00 6 17 0.00 0.00 -0.42 0.00 0.00 0.26 0.31 0.02 0.00 7 35 0.00 0.00 -0.05 0.00 0.00 0.10 -0.18 -0.20 0.00 8 35 0.00 0.00 -0.05 0.00 0.00 -0.10 0.18 -0.20 0.00 10 11 12 A A A Frequencies -- 195.6219 264.4301 284.4646 Red. masses -- 35.1909 31.0331 38.2596 Frc consts -- 0.7934 1.2785 1.8241 IR Inten -- 1.1115 0.0000 31.7854 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 0.18 0.00 0.00 0.00 0.50 -0.13 -0.16 0.00 2 13 -0.38 0.18 0.00 0.00 0.00 -0.50 -0.13 0.16 0.00 3 17 0.00 -0.14 -0.29 0.50 0.00 0.00 0.52 0.00 0.00 4 17 0.00 -0.14 0.29 -0.50 0.00 0.00 0.52 0.00 0.00 5 17 0.09 0.42 0.00 0.00 0.00 0.04 -0.17 -0.33 0.00 6 17 -0.09 0.42 0.00 0.00 0.00 -0.04 -0.17 0.33 0.00 7 35 -0.03 -0.19 0.00 0.00 0.00 -0.02 -0.11 -0.18 0.00 8 35 0.03 -0.19 0.00 0.00 0.00 0.02 -0.11 0.18 0.00 13 14 15 A A A Frequencies -- 311.4349 412.2731 430.1291 Red. masses -- 36.5097 29.3438 30.4903 Frc consts -- 2.0864 2.9386 3.3236 IR Inten -- 1.1647 137.1877 407.0144 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.11 0.00 0.00 0.00 0.59 0.62 -0.14 0.00 2 13 0.01 0.11 0.00 0.00 0.00 0.59 0.62 0.14 0.00 3 17 0.00 -0.05 0.63 0.00 0.02 -0.38 -0.19 0.00 0.00 4 17 0.00 -0.05 -0.63 0.00 -0.02 -0.38 -0.19 0.00 0.00 5 17 0.14 0.23 0.00 0.00 0.00 -0.04 -0.10 -0.17 0.00 6 17 -0.14 0.23 0.00 0.00 0.00 -0.04 -0.10 0.17 0.00 7 35 -0.08 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 8 35 0.08 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 16 17 18 A A A Frequencies -- 472.1619 575.6579 586.6865 Red. masses -- 29.7894 29.4665 29.3503 Frc consts -- 3.9129 5.7532 5.9522 IR Inten -- 10.8708 6.4400 296.9754 Atom AN X Y Z X Y Z X Y Z 1 13 0.63 -0.16 0.00 0.06 0.61 0.00 0.08 0.61 0.00 2 13 -0.63 -0.16 0.00 0.06 -0.61 0.00 -0.08 0.61 0.00 3 17 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.02 4 17 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 -0.02 5 17 -0.09 -0.14 0.00 -0.14 -0.31 0.00 -0.13 -0.30 0.00 6 17 0.09 -0.14 0.00 -0.14 0.31 0.00 0.13 -0.30 0.00 7 35 0.08 0.11 0.00 0.04 0.07 0.00 -0.04 -0.07 0.00 8 35 -0.08 0.11 0.00 0.04 -0.07 0.00 0.04 -0.07 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 -- 3263.170157208.816159138.76572 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) 0.02654 0.01201 0.00948 Rotational constants (GHZ): 0.55306 0.25035 0.19748 Zero-point vibrational energy 26713.8 (Joules/Mol) 6.38476 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.56 77.30 114.81 143.96 156.15 (Kelvin) 179.09 185.46 230.54 231.99 281.46 380.46 409.28 448.08 593.17 618.86 679.33 828.24 844.11 Zero-point correction= 0.010175 (Hartree/Particle) Thermal correction to Energy= 0.022634 Thermal correction to Enthalpy= 0.023578 Thermal correction to Gibbs Free Energy= -0.033801 Sum of electronic and zero-point Energies= -7469.527454 Sum of electronic and thermal Energies= -7469.514995 Sum of electronic and thermal Enthalpies= -7469.514050 Sum of electronic and thermal Free Energies= -7469.571429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.203 36.655 120.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.730 Vibrational 12.425 30.693 43.567 Vibration 1 0.593 1.986 7.031 Vibration 2 0.596 1.976 4.675 Vibration 3 0.600 1.963 3.896 Vibration 4 0.604 1.949 3.453 Vibration 5 0.606 1.942 3.295 Vibration 6 0.610 1.929 3.030 Vibration 7 0.611 1.924 2.962 Vibration 8 0.622 1.891 2.547 Vibration 9 0.622 1.890 2.535 Vibration 10 0.636 1.846 2.174 Vibration 11 0.671 1.738 1.632 Vibration 12 0.683 1.702 1.507 Vibration 13 0.700 1.652 1.355 Vibration 14 0.776 1.444 0.919 Vibration 15 0.791 1.405 0.858 Vibration 16 0.829 1.312 0.732 Vibration 17 0.932 1.084 0.493 Vibration 18 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.352505D+16 15.547165 35.798670 Total V=0 0.168742D+21 20.227223 46.574902 Vib (Bot) 0.259093D+01 0.413455 0.952016 Vib (Bot) 1 0.126496D+02 1.102078 2.537629 Vib (Bot) 2 0.384610D+01 0.585021 1.347060 Vib (Bot) 3 0.258088D+01 0.411769 0.948132 Vib (Bot) 4 0.205106D+01 0.311979 0.718357 Vib (Bot) 5 0.188770D+01 0.275932 0.635357 Vib (Bot) 6 0.164001D+01 0.214848 0.494705 Vib (Bot) 7 0.158204D+01 0.199216 0.458713 Vib (Bot) 8 0.126158D+01 0.100914 0.232363 Vib (Bot) 9 0.125332D+01 0.098063 0.225798 Vib (Bot) 10 0.102098D+01 0.009017 0.020762 Vib (Bot) 11 0.732918D+00 -0.134945 -0.310721 Vib (Bot) 12 0.674271D+00 -0.171166 -0.394123 Vib (Bot) 13 0.606660D+00 -0.217054 -0.499786 Vib (Bot) 14 0.428407D+00 -0.368143 -0.847681 Vib (Bot) 15 0.405044D+00 -0.392498 -0.903759 Vib (Bot) 16 0.356587D+00 -0.447835 -1.031177 Vib (Bot) 17 0.265860D+00 -0.575347 -1.324786 Vib (Bot) 18 0.257992D+00 -0.588394 -1.354826 Vib (V=0) 0.124026D+06 5.093513 11.728248 Vib (V=0) 1 0.131595D+02 1.119240 2.577145 Vib (V=0) 2 0.437847D+01 0.641322 1.476698 Vib (V=0) 3 0.312887D+01 0.495388 1.140672 Vib (V=0) 4 0.261113D+01 0.416828 0.959781 Vib (V=0) 5 0.245279D+01 0.389661 0.897227 Vib (V=0) 6 0.221454D+01 0.345284 0.795045 Vib (V=0) 7 0.215917D+01 0.334286 0.769723 Vib (V=0) 8 0.185705D+01 0.268823 0.618988 Vib (V=0) 9 0.184938D+01 0.267025 0.614849 Vib (V=0) 10 0.163684D+01 0.214005 0.492766 Vib (V=0) 11 0.138723D+01 0.142147 0.327306 Vib (V=0) 12 0.133943D+01 0.126920 0.292243 Vib (V=0) 13 0.128615D+01 0.109293 0.251656 Vib (V=0) 14 0.115843D+01 0.063871 0.147067 Vib (V=0) 15 0.114348D+01 0.058227 0.134072 Vib (V=0) 16 0.111413D+01 0.046935 0.108073 Vib (V=0) 17 0.106629D+01 0.027874 0.064183 Vib (V=0) 18 0.106264D+01 0.026385 0.060753 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.524858D+07 6.720042 15.473469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000966 0.000000120 0.000001017 2 13 -0.000001954 0.000001185 0.000004106 3 17 0.000002499 -0.000000598 -0.000002052 4 17 0.000000387 -0.000000643 -0.000001932 5 17 -0.000000135 -0.000000559 0.000000060 6 17 0.000000644 0.000000847 -0.000000445 7 35 -0.000000058 -0.000000229 -0.000000664 8 35 -0.000000417 -0.000000124 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004106 RMS 0.000001315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002234 RMS 0.000001039 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 --- 0.00196 0.02985 0.03521 0.04116 0.04223 Eigenvalues --- 0.05010 0.05896 0.06794 0.07363 0.07770 Eigenvalues --- 0.08736 0.09662 0.09798 0.12187 0.15691 Eigenvalues --- 0.15912 0.17359 0.17625 Angle between quadratic step and forces= 69.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014098 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34190 0.00000 0.00000 0.00001 0.00001 4.34191 R2 4.34190 0.00000 0.00000 0.00000 0.00000 4.34191 R3 3.96144 0.00000 0.00000 0.00000 0.00000 3.96144 R4 4.21266 0.00000 0.00000 0.00000 0.00000 4.21266 R5 4.34193 0.00000 0.00000 -0.00003 -0.00003 4.34191 R6 4.34188 0.00000 0.00000 0.00002 0.00002 4.34191 R7 3.96145 0.00000 0.00000 0.00000 0.00000 3.96144 R8 4.21265 0.00000 0.00000 0.00001 0.00001 4.21266 A1 1.58198 0.00000 0.00000 -0.00002 -0.00002 1.58197 A2 1.90211 0.00000 0.00000 0.00001 0.00001 1.90213 A3 1.92872 0.00000 0.00000 -0.00001 -0.00001 1.92871 A4 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A5 1.92870 0.00000 0.00000 0.00002 0.00002 1.92871 A6 2.13909 0.00000 0.00000 -0.00001 -0.00001 2.13908 A7 1.58198 0.00000 0.00000 -0.00001 -0.00001 1.58197 A8 1.90209 0.00000 0.00000 0.00003 0.00003 1.90213 A9 1.92873 0.00000 0.00000 -0.00001 -0.00001 1.92871 A10 1.90209 0.00000 0.00000 0.00004 0.00004 1.90213 A11 1.92874 0.00000 0.00000 -0.00003 -0.00003 1.92871 A12 2.13909 0.00000 0.00000 -0.00001 -0.00001 2.13908 A13 1.55674 0.00000 0.00000 0.00001 0.00001 1.55674 A14 1.55675 0.00000 0.00000 0.00000 0.00000 1.55674 D1 -0.07575 0.00000 0.00000 -0.00015 -0.00015 -0.07590 D2 1.85035 0.00000 0.00000 -0.00015 -0.00015 1.85020 D3 -2.03441 0.00000 0.00000 -0.00016 -0.00016 -2.03457 D4 0.07575 0.00000 0.00000 0.00015 0.00015 0.07590 D5 -1.85034 0.00000 0.00000 0.00014 0.00014 -1.85020 D6 2.03443 0.00000 0.00000 0.00014 0.00014 2.03457 D7 0.07575 0.00000 0.00000 0.00015 0.00015 0.07590 D8 -1.85031 0.00000 0.00000 0.00011 0.00011 -1.85020 D9 2.03447 0.00000 0.00000 0.00011 0.00011 2.03457 D10 -0.07575 0.00000 0.00000 -0.00015 -0.00015 -0.07590 D11 1.85032 0.00000 0.00000 -0.00011 -0.00011 1.85020 D12 -2.03445 0.00000 0.00000 -0.00012 -0.00012 -2.03457 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.968059D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2976 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0963 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2292 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2977 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2976 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0963 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2292 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.6409 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.9829 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5073 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.9837 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5061 -DE/DX = 0.0 ! ! A6 A(5,1,8) 122.561 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.6407 -DE/DX = 0.0 ! ! A8 A(3,2,6) 108.9819 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5079 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.9817 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5088 -DE/DX = 0.0 ! ! A12 A(6,2,7) 122.5609 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.1944 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.195 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -4.3401 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 106.0175 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -116.5634 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 4.3401 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -106.0167 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 116.5645 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 4.3401 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -106.0151 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 116.5663 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -4.3401 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 106.0153 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -116.5654 -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,-0.8219084741,-1.5627 91891,-0.607181118|Al,1.4593625628,0.7188030092,-0.6074997924|Cl,-0.83 65964156,0.7331332805,-0.6945414764|Cl,1.4740314105,-1.5771375017,-0.6 942524628|Cl,-1.4358095481,-2.1765202964,1.3009483468|Cl,2.0732298079, 1.3329899973,1.3004960383|Br,2.3171799494,1.5765440138,-2.4777787451|B r,-1.6796902227,-2.4209826118,-2.4772746003||Version=EM64W-G09RevD.01| State=1-A|HF=-7469.5376284|RMSD=2.080e-009|RMSF=1.315e-006|ZeroPoint=0 .0101748|Thermal=0.0226338|Dipole=0.000036,-0.0000544,-0.447212|Dipole Deriv=1.7272081,0.4885549,0.0446473,0.4885541,1.7273734,0.0447516,0.03 17568,0.0318592,1.8665358,1.7272162,0.4885483,-0.04479,0.4885507,1.727 3528,-0.0447281,-0.0318999,-0.0318371,1.8665488,-0.908524,-0.2172765,- 0.0074057,-0.2172778,-0.9085875,0.0075103,-0.0122129,0.012326,-0.30956 74,-0.9085223,-0.2172833,0.0074597,-0.2172807,-0.9085885,-0.0073608,0. 0122817,-0.0121626,-0.3095592,-0.4309264,-0.120192,0.1423309,-0.120183 2,-0.4309159,0.1422717,0.2079293,0.2078818,-0.8825405,-0.430925,-0.120 2244,-0.1422898,-0.1202325,-0.4310021,-0.1423779,-0.2078955,-0.207993, -0.8824591,-0.3877651,-0.151044,0.1771228,-0.1510372,-0.3877625,0.1771 013,0.2435907,0.2435769,-0.674525,-0.3877613,-0.151083,-0.1770752,-0.1 510934,-0.3878697,-0.1771682,-0.2435503,-0.2436512,-0.6744333|Polar=10 6.1764029,18.996015,106.1822358,-0.003005,0.0014024,120.6392597|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.11816155,0.03863562,0.11817515,0.00276744,0 .00279340,0.25163348,0.00660816,-0.02942957,0.00009131,0.11815548,-0.0 2942974,0.00659939,0.00008754,0.03863560,0.11817717,-0.00008356,-0.000 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0,-0.00078195,-0.00007256,0.00037474,0.02314592,0.03077963,-0.04159982 ,-0.04162036,-0.10383519,0.00191214,0.00191294,-0.00103957,-0.00223424 ,-0.00332900,-0.00044741,-0.00332938,-0.00223578,-0.00044815,-0.002088 66,-0.00209053,-0.00794454,-0.00035814,-0.00035830,-0.00008106,-0.0003 7448,-0.00037455,0.00070922,0.04807258,0.04809557,0.11308669||0.000000 97,-0.00000012,-0.00000102,0.00000195,-0.00000119,-0.00000411,-0.00000 250,0.00000060,0.00000205,-0.00000039,0.00000064,0.00000193,0.00000014 ,0.00000056,-0.00000006,-0.00000064,-0.00000085,0.00000044,0.00000006, 0.00000023,0.00000066,0.00000042,0.00000012,0.00000009|||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:14:17 2019.