Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8108. 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. 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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 22-Feb-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jg718\downloads\1styearlab\GJS_AlBr4_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------ GJS_Al ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al -1.45511 0.66563 0. Br -2.58177 -1.28579 -0.79667 Br 0.79821 0.66563 -0.79667 Br -2.58177 2.61706 -0.79667 Br -1.45511 0.66563 2.39 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! R4 R(1,5) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.455108 0.665635 0.000000 2 35 0 -2.581765 -1.285792 -0.796667 3 35 0 0.798205 0.665635 -0.796667 4 35 0 -2.581765 2.617061 -0.796667 5 35 0 -1.455108 0.665635 2.390000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.390000 0.000000 3 Br 2.390000 3.902854 0.000000 4 Br 2.390000 3.902854 3.902854 0.000000 5 Br 2.390000 3.902854 3.902854 3.902854 0.000000 Stoichiometry AlBr4(1-) Framework group TD[O(Al),4C3(Br)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 35 0 1.379867 1.379867 1.379867 3 35 0 -1.379867 -1.379867 1.379867 4 35 0 -1.379867 1.379867 -1.379867 5 35 0 1.379867 -1.379867 -1.379867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4204117 0.4204117 0.4204117 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1399.5380808283 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 139 RedAO= T EigKep= 3.39D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284239. 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) = -10529.6678159 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.74440-482.74420-482.74420-482.74420 -61.70805 Alpha occ. eigenvalues -- -61.70614 -61.70614 -61.70614 -56.22418 -56.22418 Alpha occ. eigenvalues -- -56.22418 -56.22412 -56.22267 -56.22267 -56.22267 Alpha occ. eigenvalues -- -56.22249 -56.22249 -56.22249 -56.22225 -56.22225 Alpha occ. eigenvalues -- -55.98596 -8.41646 -8.41589 -8.41589 -8.41589 Alpha occ. eigenvalues -- -6.36482 -6.36482 -6.36482 -6.36481 -6.35886 Alpha occ. eigenvalues -- -6.35886 -6.35886 -6.35885 -6.35885 -6.35885 Alpha occ. eigenvalues -- -6.35883 -6.35883 -4.05805 -2.61165 -2.61165 Alpha occ. eigenvalues -- -2.61165 -2.48129 -2.48129 -2.48129 -2.48129 Alpha occ. eigenvalues -- -2.47955 -2.47955 -2.47955 -2.47955 -2.47955 Alpha occ. eigenvalues -- -2.47955 -2.47955 -2.47955 -2.47479 -2.47479 Alpha occ. eigenvalues -- -2.47479 -2.47478 -2.47478 -2.47478 -2.47478 Alpha occ. eigenvalues -- -2.47478 -0.60574 -0.58966 -0.58966 -0.58966 Alpha occ. eigenvalues -- -0.27492 -0.19639 -0.19639 -0.19639 -0.15066 Alpha occ. eigenvalues -- -0.15066 -0.14518 -0.14518 -0.14518 -0.12777 Alpha occ. eigenvalues -- -0.12777 -0.12777 Alpha virt. eigenvalues -- 0.12530 0.19327 0.19327 0.19327 0.24058 Alpha virt. eigenvalues -- 0.30811 0.30811 0.30811 0.43931 0.43931 Alpha virt. eigenvalues -- 0.46061 0.46061 0.46061 0.55399 0.55399 Alpha virt. eigenvalues -- 0.55399 0.57104 0.60307 0.60307 0.60307 Alpha virt. eigenvalues -- 0.60734 0.60734 0.61483 0.61483 0.61483 Alpha virt. eigenvalues -- 0.62756 0.62756 0.62756 0.65209 0.65209 Alpha virt. eigenvalues -- 0.68191 0.68191 0.68191 0.69515 0.74594 Alpha virt. eigenvalues -- 0.74594 0.74594 0.80774 0.80774 0.80774 Alpha virt. eigenvalues -- 0.90305 0.90305 0.90305 0.90595 0.90595 Alpha virt. eigenvalues -- 0.99838 1.15396 1.15396 1.15396 1.80603 Alpha virt. eigenvalues -- 1.80603 1.80603 1.86993 2.19972 8.86512 Alpha virt. eigenvalues -- 8.86512 8.86512 8.96973 74.83071 74.83071 Alpha virt. eigenvalues -- 74.83071 77.11360 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -482.74440-482.74420-482.74420-482.74420 -61.70805 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 2 2S -0.00008 0.00000 0.00000 0.00000 -0.00068 3 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00005 0.00000 5 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 6 3S -0.00071 0.00000 0.00000 0.00000 -0.00594 7 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 9 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 10 4S 0.00671 0.00000 0.00000 0.00000 0.05736 11 4PX 0.00000 0.00189 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00189 0.00000 13 4PZ 0.00000 0.00000 0.00189 0.00000 0.00000 14 5XX -0.00003 0.00000 0.00000 0.00000 -0.00031 15 5YY -0.00003 0.00000 0.00000 0.00000 -0.00031 16 5ZZ -0.00003 0.00000 0.00000 0.00000 -0.00031 17 5XY 0.00000 0.00000 -0.00013 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 19 5YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 20 2 Br 1S 0.49746 0.49742 0.49742 0.49742 -0.21047 21 2S 0.01635 0.01612 0.01612 0.01612 0.58502 22 3S -0.02232 -0.02159 -0.02159 -0.02159 -0.14451 23 4S -0.02254 -0.02173 -0.02173 -0.02173 -0.20374 24 5S -0.01099 -0.01171 -0.01171 -0.01171 -0.09283 25 6S -0.01555 -0.01167 -0.01167 -0.01167 -0.13236 26 7PX -0.00001 0.00000 -0.00001 -0.00001 -0.00014 27 7PY -0.00001 -0.00001 -0.00001 0.00000 -0.00014 28 7PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00014 29 8PX 0.00003 0.00001 0.00003 0.00003 0.00025 30 8PY 0.00003 0.00003 0.00003 0.00001 0.00025 31 8PZ 0.00003 0.00003 0.00001 0.00003 0.00025 32 9PX -0.00018 -0.00005 -0.00016 -0.00016 -0.00154 33 9PY -0.00018 -0.00016 -0.00016 -0.00005 -0.00154 34 9PZ -0.00018 -0.00016 -0.00005 -0.00016 -0.00154 35 10PX 0.00072 0.00003 0.00042 0.00042 0.00618 36 10PY 0.00072 0.00042 0.00042 0.00003 0.00618 37 10PZ 0.00072 0.00042 0.00003 0.00042 0.00618 38 11XX 0.02156 0.02072 0.02074 0.02074 0.18505 39 11YY 0.02156 0.02074 0.02074 0.02072 0.18505 40 11ZZ 0.02156 0.02074 0.02072 0.02074 0.18505 41 11XY 0.00001 0.00000 0.00000 0.00000 0.00006 42 11XZ 0.00001 0.00000 0.00000 0.00000 0.00006 43 11YZ 0.00001 0.00000 0.00000 0.00000 0.00006 44 12XX 0.00661 0.00583 0.00573 0.00573 0.05607 45 12YY 0.00661 0.00573 0.00573 0.00583 0.05607 46 12ZZ 0.00661 0.00573 0.00583 0.00573 0.05607 47 12XY -0.00006 -0.00002 0.00000 -0.00002 -0.00051 48 12XZ -0.00006 -0.00002 -0.00002 0.00000 -0.00051 49 12YZ -0.00006 0.00000 -0.00002 -0.00002 -0.00051 50 3 Br 1S 0.49746 -0.49742 0.49742 -0.49742 -0.21047 51 2S 0.01635 -0.01612 0.01612 -0.01612 0.58502 52 3S -0.02232 0.02159 -0.02159 0.02159 -0.14451 53 4S -0.02254 0.02173 -0.02173 0.02173 -0.20374 54 5S -0.01099 0.01171 -0.01171 0.01171 -0.09283 55 6S -0.01555 0.01167 -0.01167 0.01167 -0.13236 56 7PX 0.00001 0.00000 0.00001 -0.00001 0.00014 57 7PY 0.00001 -0.00001 0.00001 0.00000 0.00014 58 7PZ -0.00001 0.00001 0.00000 0.00001 -0.00014 59 8PX -0.00003 0.00001 -0.00003 0.00003 -0.00025 60 8PY -0.00003 0.00003 -0.00003 0.00001 -0.00025 61 8PZ 0.00003 -0.00003 0.00001 -0.00003 0.00025 62 9PX 0.00018 -0.00005 0.00016 -0.00016 0.00154 63 9PY 0.00018 -0.00016 0.00016 -0.00005 0.00154 64 9PZ -0.00018 0.00016 -0.00005 0.00016 -0.00154 65 10PX -0.00072 0.00003 -0.00042 0.00042 -0.00618 66 10PY -0.00072 0.00042 -0.00042 0.00003 -0.00618 67 10PZ 0.00072 -0.00042 0.00003 -0.00042 0.00618 68 11XX 0.02156 -0.02072 0.02074 -0.02074 0.18505 69 11YY 0.02156 -0.02074 0.02074 -0.02072 0.18505 70 11ZZ 0.02156 -0.02074 0.02072 -0.02074 0.18505 71 11XY 0.00001 0.00000 0.00000 0.00000 0.00006 72 11XZ -0.00001 0.00000 0.00000 0.00000 -0.00006 73 11YZ -0.00001 0.00000 0.00000 0.00000 -0.00006 74 12XX 0.00661 -0.00583 0.00573 -0.00573 0.05607 75 12YY 0.00661 -0.00573 0.00573 -0.00583 0.05607 76 12ZZ 0.00661 -0.00573 0.00583 -0.00573 0.05607 77 12XY -0.00006 0.00002 0.00000 0.00002 -0.00051 78 12XZ 0.00006 -0.00002 0.00002 0.00000 0.00051 79 12YZ 0.00006 0.00000 0.00002 -0.00002 0.00051 80 4 Br 1S 0.49746 -0.49742 -0.49742 0.49742 -0.21047 81 2S 0.01635 -0.01612 -0.01612 0.01612 0.58502 82 3S -0.02232 0.02159 0.02159 -0.02159 -0.14451 83 4S -0.02254 0.02173 0.02173 -0.02173 -0.20374 84 5S -0.01099 0.01171 0.01171 -0.01171 -0.09283 85 6S -0.01555 0.01167 0.01167 -0.01167 -0.13236 86 7PX 0.00001 0.00000 -0.00001 0.00001 0.00014 87 7PY -0.00001 0.00001 0.00001 0.00000 -0.00014 88 7PZ 0.00001 -0.00001 0.00000 0.00001 0.00014 89 8PX -0.00003 0.00001 0.00003 -0.00003 -0.00025 90 8PY 0.00003 -0.00003 -0.00003 0.00001 0.00025 91 8PZ -0.00003 0.00003 0.00001 -0.00003 -0.00025 92 9PX 0.00018 -0.00005 -0.00016 0.00016 0.00154 93 9PY -0.00018 0.00016 0.00016 -0.00005 -0.00154 94 9PZ 0.00018 -0.00016 -0.00005 0.00016 0.00154 95 10PX -0.00072 0.00003 0.00042 -0.00042 -0.00618 96 10PY 0.00072 -0.00042 -0.00042 0.00003 0.00618 97 10PZ -0.00072 0.00042 0.00003 -0.00042 -0.00618 98 11XX 0.02156 -0.02072 -0.02074 0.02074 0.18505 99 11YY 0.02156 -0.02074 -0.02074 0.02072 0.18505 100 11ZZ 0.02156 -0.02074 -0.02072 0.02074 0.18505 101 11XY -0.00001 0.00000 0.00000 0.00000 -0.00006 102 11XZ 0.00001 0.00000 0.00000 0.00000 0.00006 103 11YZ -0.00001 0.00000 0.00000 0.00000 -0.00006 104 12XX 0.00661 -0.00583 -0.00573 0.00573 0.05607 105 12YY 0.00661 -0.00573 -0.00573 0.00583 0.05607 106 12ZZ 0.00661 -0.00573 -0.00583 0.00573 0.05607 107 12XY 0.00006 -0.00002 0.00000 0.00002 0.00051 108 12XZ -0.00006 0.00002 0.00002 0.00000 -0.00051 109 12YZ 0.00006 0.00000 -0.00002 0.00002 0.00051 110 5 Br 1S 0.49746 0.49742 -0.49742 -0.49742 -0.21047 111 2S 0.01635 0.01612 -0.01612 -0.01612 0.58502 112 3S -0.02232 -0.02159 0.02159 0.02159 -0.14451 113 4S -0.02254 -0.02173 0.02173 0.02173 -0.20374 114 5S -0.01099 -0.01171 0.01171 0.01171 -0.09283 115 6S -0.01555 -0.01167 0.01167 0.01167 -0.13236 116 7PX -0.00001 0.00000 0.00001 0.00001 -0.00014 117 7PY 0.00001 0.00001 -0.00001 0.00000 0.00014 118 7PZ 0.00001 0.00001 0.00000 -0.00001 0.00014 119 8PX 0.00003 0.00001 -0.00003 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0.00000 0.00000 122 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 10PX -0.00002 0.00010 0.00000 0.00000 0.00000 126 10PY -0.00002 0.00010 0.00000 0.00000 0.00000 127 10PZ 0.00000 0.00000 0.00002 0.00002 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 -0.00967 129 11YY 0.00000 0.00000 0.00000 0.00000 -0.00967 130 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00967 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 135 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 136 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 4.74309 112 3S -1.87490 1.99829 113 4S -1.78852 2.62039 4.45534 114 5S -0.09299 0.04538 -0.00461 0.97042 115 6S -0.06898 0.08085 0.16404 0.56856 0.63230 116 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 11XX 0.58814 -0.72310 -1.22248 -0.09224 -0.10085 129 11YY 0.58814 -0.72310 -1.22248 -0.09224 -0.10085 130 11ZZ 0.58814 -0.72310 -1.22248 -0.09224 -0.10085 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00174 -0.00979 -0.05052 -0.01969 -0.07258 135 12YY 0.00174 -0.00979 -0.05052 -0.01969 -0.07258 136 12ZZ 0.00174 -0.00979 -0.05052 -0.01969 -0.07258 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 7PX 2.30360 117 7PY 0.00000 2.30360 118 7PZ 0.00000 0.00000 2.30360 119 8PX -0.30900 0.00000 0.00000 2.45648 120 8PY 0.00000 -0.30900 0.00000 0.00000 2.45648 121 8PZ 0.00000 0.00000 -0.30900 0.00000 0.00000 122 9PX 0.00165 0.00000 0.00000 -0.11468 0.00000 123 9PY 0.00000 0.00165 0.00000 0.00000 -0.11468 124 9PZ 0.00000 0.00000 0.00165 0.00000 0.00000 125 10PX 0.00086 0.00000 0.00000 -0.03726 0.00000 126 10PY 0.00000 0.00086 0.00000 0.00000 -0.03726 127 10PZ 0.00000 0.00000 0.00086 0.00000 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 8PZ 2.45648 122 9PX 0.00000 0.65457 123 9PY 0.00000 0.00000 0.65457 124 9PZ -0.11468 0.00000 0.00000 0.65457 125 10PX 0.00000 0.36834 0.00000 0.00000 0.48232 126 10PY 0.00000 0.00000 0.36834 0.00000 0.00000 127 10PZ -0.03726 0.00000 0.00000 0.36834 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 10PY 0.48232 127 10PZ 0.00000 0.48232 128 11XX 0.00000 0.00000 2.70621 129 11YY 0.00000 0.00000 -0.08907 2.70621 130 11ZZ 0.00000 0.00000 -0.08907 -0.08907 2.70621 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.05280 0.01340 0.01340 135 12YY 0.00000 0.00000 0.01340 0.05280 0.01340 136 12ZZ 0.00000 0.00000 0.01340 0.01340 0.05280 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 11XY 1.98224 132 11XZ 0.00000 1.98224 133 11YZ 0.00000 0.00000 1.98224 134 12XX 0.00000 0.00000 0.00000 0.07633 135 12YY 0.00000 0.00000 0.00000 0.02469 0.07633 136 12ZZ 0.00000 0.00000 0.00000 0.02469 0.02469 137 12XY 0.00848 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00848 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00848 0.00000 0.00000 136 137 138 139 136 12ZZ 0.07633 137 12XY 0.00000 0.00191 138 12XZ 0.00000 0.00000 0.00191 139 12YZ 0.00000 0.00000 0.00000 0.00191 Gross orbital populations: 1 1 1 Al 1S 1.99886 2 2S 1.99010 3 2PX 1.98778 4 2PY 1.98778 5 2PZ 1.98778 6 3S 0.86879 7 3PX 0.37546 8 3PY 0.37546 9 3PZ 0.37546 10 4S 0.04395 11 4PX 0.12512 12 4PY 0.12512 13 4PZ 0.12512 14 5XX -0.00417 15 5YY -0.00417 16 5ZZ -0.00417 17 5XY 0.06035 18 5XZ 0.06035 19 5YZ 0.06035 20 2 Br 1S 2.00277 21 2S 2.18844 22 3S 0.73545 23 4S 1.66655 24 5S 1.16978 25 6S 0.78706 26 7PX 1.99714 27 7PY 1.99714 28 7PZ 1.99714 29 8PX 1.99326 30 8PY 1.99326 31 8PZ 1.99326 32 9PX 0.94846 33 9PY 0.94846 34 9PZ 0.94846 35 10PX 0.86819 36 10PY 0.86819 37 10PZ 0.86819 38 11XX 1.05550 39 11YY 1.05550 40 11ZZ 1.05550 41 11XY 1.99059 42 11XZ 1.99059 43 11YZ 1.99059 44 12XX 0.07246 45 12YY 0.07246 46 12ZZ 0.07246 47 12XY 0.01311 48 12XZ 0.01311 49 12YZ 0.01311 50 3 Br 1S 2.00277 51 2S 2.18844 52 3S 0.73545 53 4S 1.66655 54 5S 1.16978 55 6S 0.78706 56 7PX 1.99714 57 7PY 1.99714 58 7PZ 1.99714 59 8PX 1.99326 60 8PY 1.99326 61 8PZ 1.99326 62 9PX 0.94846 63 9PY 0.94846 64 9PZ 0.94846 65 10PX 0.86819 66 10PY 0.86819 67 10PZ 0.86819 68 11XX 1.05550 69 11YY 1.05550 70 11ZZ 1.05550 71 11XY 1.99059 72 11XZ 1.99059 73 11YZ 1.99059 74 12XX 0.07246 75 12YY 0.07246 76 12ZZ 0.07246 77 12XY 0.01311 78 12XZ 0.01311 79 12YZ 0.01311 80 4 Br 1S 2.00277 81 2S 2.18844 82 3S 0.73545 83 4S 1.66655 84 5S 1.16978 85 6S 0.78706 86 7PX 1.99714 87 7PY 1.99714 88 7PZ 1.99714 89 8PX 1.99326 90 8PY 1.99326 91 8PZ 1.99326 92 9PX 0.94846 93 9PY 0.94846 94 9PZ 0.94846 95 10PX 0.86819 96 10PY 0.86819 97 10PZ 0.86819 98 11XX 1.05550 99 11YY 1.05550 100 11ZZ 1.05550 101 11XY 1.99059 102 11XZ 1.99059 103 11YZ 1.99059 104 12XX 0.07246 105 12YY 0.07246 106 12ZZ 0.07246 107 12XY 0.01311 108 12XZ 0.01311 109 12YZ 0.01311 110 5 Br 1S 2.00277 111 2S 2.18844 112 3S 0.73545 113 4S 1.66655 114 5S 1.16978 115 6S 0.78706 116 7PX 1.99714 117 7PY 1.99714 118 7PZ 1.99714 119 8PX 1.99326 120 8PY 1.99326 121 8PZ 1.99326 122 9PX 0.94846 123 9PY 0.94846 124 9PZ 0.94846 125 10PX 0.86819 126 10PY 0.86819 127 10PZ 0.86819 128 11XX 1.05550 129 11YY 1.05550 130 11ZZ 1.05550 131 11XY 1.99059 132 11XZ 1.99059 133 11YZ 1.99059 134 12XX 0.07246 135 12YY 0.07246 136 12ZZ 0.07246 137 12XY 0.01311 138 12XZ 0.01311 139 12YZ 0.01311 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.188924 0.336601 0.336601 0.336601 0.336601 2 Br 0.336601 35.091679 -0.020704 -0.020704 -0.020704 3 Br 0.336601 -0.020704 35.091679 -0.020704 -0.020704 4 Br 0.336601 -0.020704 -0.020704 35.091679 -0.020704 5 Br 0.336601 -0.020704 -0.020704 -0.020704 35.091679 Mulliken charges: 1 1 Al 0.464670 2 Br -0.366168 3 Br -0.366168 4 Br -0.366168 5 Br -0.366168 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.464670 2 Br -0.366168 3 Br -0.366168 4 Br -0.366168 5 Br -0.366168 Electronic spatial extent (au): = 3078.3291 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7881 YY= -99.7881 ZZ= -99.7881 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -10.9246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.2360 YYYY= -998.2360 ZZZZ= -998.2360 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -335.7577 XXZZ= -335.7577 YYZZ= -335.7577 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.399538080828D+03 E-N=-2.793850104291D+04 KE= 1.046505935654D+04 Symmetry A KE= 2.735286396856D+03 Symmetry B1 KE= 2.576590986560D+03 Symmetry B2 KE= 2.576590986560D+03 Symmetry B3 KE= 2.576590986560D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.744400 583.736157 2 (T2)--O -482.744199 583.679110 3 (T2)--O -482.744199 583.679110 4 (T2)--O -482.744199 583.679110 5 (A1)--O -61.708050 119.408139 6 (T2)--O -61.706144 119.514406 7 (T2)--O -61.706144 119.514406 8 (T2)--O -61.706144 119.514406 9 (T2)--O -56.224183 117.131048 10 (T2)--O -56.224183 117.131048 11 (T2)--O -56.224183 117.131048 12 (A1)--O -56.224124 117.133201 13 (T2)--O -56.222667 117.136143 14 (T2)--O -56.222667 117.136143 15 (T2)--O -56.222667 117.136143 16 (T1)--O -56.222485 117.143449 17 (T1)--O -56.222485 117.143449 18 (T1)--O -56.222485 117.143449 19 (E)--O -56.222252 117.152710 20 (E)--O -56.222252 117.152710 21 (A1)--O -55.985963 79.152111 22 (A1)--O -8.416463 27.592241 23 (T2)--O -8.415895 27.608183 24 (T2)--O -8.415895 27.608183 25 (T2)--O -8.415895 27.608183 26 (T2)--O -6.364815 26.133460 27 (T2)--O -6.364815 26.133460 28 (T2)--O -6.364815 26.133460 29 (A1)--O -6.364807 26.134946 30 (T2)--O -6.358862 26.142756 31 (T2)--O -6.358862 26.142756 32 (T2)--O -6.358862 26.142756 33 (T1)--O -6.358851 26.145919 34 (T1)--O -6.358851 26.145919 35 (T1)--O -6.358851 26.145919 36 (E)--O -6.358835 26.150289 37 (E)--O -6.358835 26.150289 38 (A1)--O -4.058049 10.780372 39 (T2)--O -2.611646 9.816625 40 (T2)--O -2.611646 9.816625 41 (T2)--O -2.611646 9.816625 42 (A1)--O -2.481289 21.387566 43 (T2)--O -2.481286 21.387636 44 (T2)--O -2.481286 21.387636 45 (T2)--O -2.481286 21.387636 46 (T2)--O -2.479552 21.394600 47 (T2)--O -2.479552 21.394600 48 (T2)--O -2.479552 21.394600 49 (T1)--O -2.479550 21.397286 50 (T1)--O -2.479550 21.397286 51 (T1)--O -2.479550 21.397286 52 (E)--O -2.479548 21.396276 53 (E)--O -2.479548 21.396276 54 (T1)--O -2.474786 21.402585 55 (T1)--O -2.474786 21.402585 56 (T1)--O -2.474786 21.402585 57 (E)--O -2.474785 21.402631 58 (E)--O -2.474785 21.402631 59 (T2)--O -2.474784 21.402543 60 (T2)--O -2.474784 21.402543 61 (T2)--O -2.474784 21.402543 62 (A1)--O -0.605745 3.553296 63 (T2)--O -0.589656 3.835375 64 (T2)--O -0.589656 3.835375 65 (T2)--O -0.589656 3.835375 66 (A1)--O -0.274918 2.089674 67 (T2)--O -0.196386 2.196385 68 (T2)--O -0.196386 2.196385 69 (T2)--O -0.196386 2.196385 70 (E)--O -0.150664 2.235841 71 (E)--O -0.150664 2.235841 72 (T2)--O -0.145183 2.340028 73 (T2)--O -0.145183 2.340028 74 (T2)--O -0.145183 2.340028 75 (T1)--O -0.127768 2.487957 76 (T1)--O -0.127768 2.487957 77 (T1)--O -0.127768 2.487957 78 (A1)--V 0.125299 2.752725 79 (T2)--V 0.193265 1.510539 80 (T2)--V 0.193265 1.510539 81 (T2)--V 0.193265 1.510539 82 (A1)--V 0.240579 0.893981 83 (T2)--V 0.308115 1.344169 84 (T2)--V 0.308115 1.344169 85 (T2)--V 0.308115 1.344169 86 (E)--V 0.439313 1.659691 87 (E)--V 0.439313 1.659691 88 (T2)--V 0.460611 1.946035 89 (T2)--V 0.460611 1.946035 90 (T2)--V 0.460611 1.946035 91 (T2)--V 0.553994 1.728210 92 (T2)--V 0.553994 1.728210 93 (T2)--V 0.553994 1.728210 94 (A1)--V 0.571036 2.829259 95 (T1)--V 0.603067 2.240420 96 (T1)--V 0.603067 2.240420 97 (T1)--V 0.603067 2.240420 98 (E)--V 0.607344 2.599740 99 (E)--V 0.607344 2.599740 100 (T2)--V 0.614825 2.280541 101 (T2)--V 0.614825 2.280541 102 (T2)--V 0.614825 2.280541 103 (T1)--V 0.627561 2.135040 104 (T1)--V 0.627561 2.135040 105 (T1)--V 0.627561 2.135040 106 (E)--V 0.652089 2.842191 107 (E)--V 0.652089 2.842191 108 (T2)--V 0.681910 2.735459 109 (T2)--V 0.681910 2.735459 110 (T2)--V 0.681910 2.735459 111 (A1)--V 0.695148 2.066706 112 (T1)--V 0.745937 3.408881 113 (T1)--V 0.745937 3.408881 114 (T1)--V 0.745937 3.408881 115 (T2)--V 0.807740 3.591293 116 (T2)--V 0.807740 3.591293 117 (T2)--V 0.807740 3.591293 118 (T2)--V 0.903045 2.928552 119 (T2)--V 0.903045 2.928552 120 (T2)--V 0.903045 2.928552 121 (E)--V 0.905951 2.063512 122 (E)--V 0.905951 2.063512 123 (A1)--V 0.998379 3.175600 124 (T2)--V 1.153959 2.832927 125 (T2)--V 1.153959 2.832927 126 (T2)--V 1.153959 2.832927 127 (T2)--V 1.806034 6.577974 128 (T2)--V 1.806034 6.577974 129 (T2)--V 1.806034 6.577974 130 (A1)--V 1.869929 6.662248 131 (A1)--V 2.199718 6.105328 132 (T2)--V 8.865118 33.575567 133 (T2)--V 8.865118 33.575567 134 (T2)--V 8.865118 33.575567 135 (A1)--V 8.969733 33.917634 136 (T2)--V 74.830710 343.254062 137 (T2)--V 74.830710 343.254062 138 (T2)--V 74.830710 343.254062 139 (A1)--V 77.113602 352.179560 Total kinetic energy from orbitals= 1.046505935654D+04 ******************************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: GJS_Al Storage needed: 58783 in NPA, 77756 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.83061 2 Al 1 S Cor( 2S) 1.99995 -5.18765 3 Al 1 S Val( 3S) 0.71777 -0.07078 4 Al 1 S Ryd( 4S) 0.00268 0.27045 5 Al 1 S Ryd( 5S) 0.00000 2.18702 6 Al 1 px Cor( 2p) 1.99999 -2.60955 7 Al 1 px Val( 3p) 0.35006 0.10750 8 Al 1 px Ryd( 4p) 0.01171 0.32379 9 Al 1 py Cor( 2p) 1.99999 -2.60955 10 Al 1 py Val( 3p) 0.35006 0.10750 11 Al 1 py Ryd( 4p) 0.01171 0.32379 12 Al 1 pz Cor( 2p) 1.99999 -2.60955 13 Al 1 pz Val( 3p) 0.35006 0.10750 14 Al 1 pz Ryd( 4p) 0.01171 0.32379 15 Al 1 dxy Ryd( 3d) 0.00920 0.85799 16 Al 1 dxz Ryd( 3d) 0.00920 0.85799 17 Al 1 dyz Ryd( 3d) 0.00920 0.85799 18 Al 1 dx2y2 Ryd( 3d) 0.00599 0.69369 19 Al 1 dz2 Ryd( 3d) 0.00599 0.69369 20 Br 2 S Cor( 1S) 2.00000 -476.43717 21 Br 2 S Cor( 2S) 1.99994 -67.82674 22 Br 2 S Cor( 3S) 1.99984 -8.14718 23 Br 2 S Val( 4S) 1.89879 -0.97093 24 Br 2 S Ryd( 5S) 0.00065 0.86725 25 Br 2 S Ryd( 8S) 0.00003 36.44756 26 Br 2 S Ryd( 6S) 0.00000 23.52114 27 Br 2 S Ryd( 7S) 0.00000 25.48198 28 Br 2 px Cor( 2p) 2.00000 -55.18909 29 Br 2 px Cor( 3p) 1.99997 -7.38872 30 Br 2 px Val( 4p) 1.87735 -0.14700 31 Br 2 px Ryd( 5p) 0.00025 0.84708 32 Br 2 py Cor( 2p) 2.00000 -55.18909 33 Br 2 py Cor( 3p) 1.99997 -7.38872 34 Br 2 py Val( 4p) 1.87735 -0.14700 35 Br 2 py Ryd( 5p) 0.00025 0.84708 36 Br 2 pz Cor( 2p) 2.00000 -55.18909 37 Br 2 pz Cor( 3p) 1.99997 -7.38872 38 Br 2 pz Val( 4p) 1.87735 -0.14700 39 Br 2 pz Ryd( 5p) 0.00025 0.84708 40 Br 2 dxy Cor( 3d) 1.99999 -2.47799 41 Br 2 dxy Ryd( 4d) 0.00167 0.70764 42 Br 2 dxz Cor( 3d) 1.99999 -2.47799 43 Br 2 dxz Ryd( 4d) 0.00167 0.70764 44 Br 2 dyz Cor( 3d) 1.99999 -2.47799 45 Br 2 dyz Ryd( 4d) 0.00167 0.70764 46 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47795 47 Br 2 dx2y2 Ryd( 4d) 0.00090 0.65629 48 Br 2 dz2 Cor( 3d) 1.99999 -2.47795 49 Br 2 dz2 Ryd( 4d) 0.00090 0.65629 50 Br 3 S Cor( 1S) 2.00000 -476.43717 51 Br 3 S Cor( 2S) 1.99994 -67.82674 52 Br 3 S Cor( 3S) 1.99984 -8.14718 53 Br 3 S Val( 4S) 1.89879 -0.97093 54 Br 3 S Ryd( 5S) 0.00065 0.86725 55 Br 3 S Ryd( 8S) 0.00003 36.44755 56 Br 3 S Ryd( 6S) 0.00000 23.52114 57 Br 3 S Ryd( 7S) 0.00000 25.48199 58 Br 3 px Cor( 2p) 2.00000 -55.18909 59 Br 3 px Cor( 3p) 1.99997 -7.38872 60 Br 3 px Val( 4p) 1.87735 -0.14700 61 Br 3 px Ryd( 5p) 0.00025 0.84708 62 Br 3 py Cor( 2p) 2.00000 -55.18909 63 Br 3 py Cor( 3p) 1.99997 -7.38872 64 Br 3 py Val( 4p) 1.87735 -0.14700 65 Br 3 py Ryd( 5p) 0.00025 0.84708 66 Br 3 pz Cor( 2p) 2.00000 -55.18909 67 Br 3 pz Cor( 3p) 1.99997 -7.38872 68 Br 3 pz Val( 4p) 1.87735 -0.14700 69 Br 3 pz Ryd( 5p) 0.00025 0.84708 70 Br 3 dxy Cor( 3d) 1.99999 -2.47799 71 Br 3 dxy Ryd( 4d) 0.00167 0.70764 72 Br 3 dxz Cor( 3d) 1.99999 -2.47799 73 Br 3 dxz Ryd( 4d) 0.00167 0.70764 74 Br 3 dyz Cor( 3d) 1.99999 -2.47799 75 Br 3 dyz Ryd( 4d) 0.00167 0.70764 76 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47795 77 Br 3 dx2y2 Ryd( 4d) 0.00090 0.65629 78 Br 3 dz2 Cor( 3d) 1.99999 -2.47795 79 Br 3 dz2 Ryd( 4d) 0.00090 0.65629 80 Br 4 S Cor( 1S) 2.00000 -476.43717 81 Br 4 S Cor( 2S) 1.99994 -67.82674 82 Br 4 S Cor( 3S) 1.99984 -8.14718 83 Br 4 S Val( 4S) 1.89879 -0.97093 84 Br 4 S Ryd( 5S) 0.00065 0.86725 85 Br 4 S Ryd( 8S) 0.00003 36.44755 86 Br 4 S Ryd( 6S) 0.00000 23.52114 87 Br 4 S Ryd( 7S) 0.00000 25.48199 88 Br 4 px Cor( 2p) 2.00000 -55.18909 89 Br 4 px Cor( 3p) 1.99997 -7.38872 90 Br 4 px Val( 4p) 1.87735 -0.14700 91 Br 4 px Ryd( 5p) 0.00025 0.84708 92 Br 4 py Cor( 2p) 2.00000 -55.18909 93 Br 4 py Cor( 3p) 1.99997 -7.38872 94 Br 4 py Val( 4p) 1.87735 -0.14700 95 Br 4 py Ryd( 5p) 0.00025 0.84708 96 Br 4 pz Cor( 2p) 2.00000 -55.18909 97 Br 4 pz Cor( 3p) 1.99997 -7.38872 98 Br 4 pz Val( 4p) 1.87735 -0.14700 99 Br 4 pz Ryd( 5p) 0.00025 0.84708 100 Br 4 dxy Cor( 3d) 1.99999 -2.47799 101 Br 4 dxy Ryd( 4d) 0.00167 0.70764 102 Br 4 dxz Cor( 3d) 1.99999 -2.47799 103 Br 4 dxz Ryd( 4d) 0.00167 0.70764 104 Br 4 dyz Cor( 3d) 1.99999 -2.47799 105 Br 4 dyz Ryd( 4d) 0.00167 0.70764 106 Br 4 dx2y2 Cor( 3d) 1.99999 -2.47795 107 Br 4 dx2y2 Ryd( 4d) 0.00090 0.65629 108 Br 4 dz2 Cor( 3d) 1.99999 -2.47795 109 Br 4 dz2 Ryd( 4d) 0.00090 0.65629 110 Br 5 S Cor( 1S) 2.00000 -476.43717 111 Br 5 S Cor( 2S) 1.99994 -67.82674 112 Br 5 S Cor( 3S) 1.99984 -8.14718 113 Br 5 S Val( 4S) 1.89879 -0.97093 114 Br 5 S Ryd( 5S) 0.00065 0.86725 115 Br 5 S Ryd( 8S) 0.00003 36.44755 116 Br 5 S Ryd( 6S) 0.00000 23.52113 117 Br 5 S Ryd( 7S) 0.00000 25.48199 118 Br 5 px Cor( 2p) 2.00000 -55.18909 119 Br 5 px Cor( 3p) 1.99997 -7.38872 120 Br 5 px Val( 4p) 1.87735 -0.14700 121 Br 5 px Ryd( 5p) 0.00025 0.84708 122 Br 5 py Cor( 2p) 2.00000 -55.18909 123 Br 5 py Cor( 3p) 1.99997 -7.38872 124 Br 5 py Val( 4p) 1.87735 -0.14700 125 Br 5 py Ryd( 5p) 0.00025 0.84708 126 Br 5 pz Cor( 2p) 2.00000 -55.18909 127 Br 5 pz Cor( 3p) 1.99997 -7.38872 128 Br 5 pz Val( 4p) 1.87735 -0.14700 129 Br 5 pz Ryd( 5p) 0.00025 0.84708 130 Br 5 dxy Cor( 3d) 1.99999 -2.47799 131 Br 5 dxy Ryd( 4d) 0.00167 0.70764 132 Br 5 dxz Cor( 3d) 1.99999 -2.47799 133 Br 5 dxz Ryd( 4d) 0.00167 0.70764 134 Br 5 dyz Cor( 3d) 1.99999 -2.47799 135 Br 5 dyz Ryd( 4d) 0.00167 0.70764 136 Br 5 dx2y2 Cor( 3d) 1.99999 -2.47795 137 Br 5 dx2y2 Ryd( 4d) 0.00090 0.65629 138 Br 5 dz2 Cor( 3d) 1.99999 -2.47795 139 Br 5 dz2 Ryd( 4d) 0.00090 0.65629 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.15473 9.99991 1.76796 0.07739 11.84527 Br 2 -0.53868 27.99960 7.53083 0.00825 35.53868 Br 3 -0.53868 27.99960 7.53083 0.00825 35.53868 Br 4 -0.53868 27.99960 7.53083 0.00825 35.53868 Br 5 -0.53868 27.99960 7.53083 0.00825 35.53868 ======================================================================= * Total * -1.00000 121.99833 31.89127 0.11040 154.00000 Natural Population -------------------------------------------------------- Core 121.99833 ( 99.9986% of 122) Valence 31.89127 ( 99.6602% of 32) Natural Minimal Basis 153.88960 ( 99.9283% of 154) Natural Rydberg Basis 0.11040 ( 0.0717% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.72)3p( 1.05)3d( 0.04)4p( 0.04) Br 2 [core]4S( 1.90)4p( 5.63)4d( 0.01) Br 3 [core]4S( 1.90)4p( 5.63)4d( 0.01) Br 4 [core]4S( 1.90)4p( 5.63)4d( 0.01) Br 5 [core]4S( 1.90)4p( 5.63)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) 1.90 153.41254 0.58746 61 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 121.99832 ( 99.999% of 122) Valence Lewis 31.41421 ( 98.169% of 32) ================== ============================ Total Lewis 153.41254 ( 99.619% of 154) ----------------------------------------------------- Valence non-Lewis 0.48567 ( 0.315% of 154) Rydberg non-Lewis 0.10179 ( 0.066% of 154) ================== ============================ Total non-Lewis 0.58746 ( 0.381% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97095) BD ( 1)Al 1 -Br 2 ( 17.10%) 0.4135*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 0.4912 0.0490 0.0000 0.4912 0.0490 0.0000 0.4912 0.0490 0.0797 0.0797 0.0797 0.0000 0.0000 ( 82.90%) 0.9105*Br 2 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0275 0.0000 0.0275 0.0000 0.0275 0.0000 0.0000 0.0000 0.0000 2. (1.97095) BD ( 1)Al 1 -Br 3 ( 17.10%) 0.4135*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 -0.4912 -0.0490 0.0000 -0.4912 -0.0490 0.0000 0.4912 0.0490 0.0797 -0.0797 -0.0797 0.0000 0.0000 ( 82.90%) 0.9105*Br 3 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0275 0.0000 -0.0275 0.0000 -0.0275 0.0000 0.0000 0.0000 0.0000 3. (1.97095) BD ( 1)Al 1 -Br 4 ( 17.10%) 0.4135*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 -0.4912 -0.0490 0.0000 0.4912 0.0490 0.0000 -0.4912 -0.0490 -0.0797 0.0797 -0.0797 0.0000 0.0000 ( 82.90%) 0.9105*Br 4 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 -0.0275 0.0000 0.0275 0.0000 -0.0275 0.0000 0.0000 0.0000 0.0000 4. (1.97095) BD ( 1)Al 1 -Br 5 ( 17.10%) 0.4135*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 0.4912 0.0490 0.0000 -0.4912 -0.0490 0.0000 -0.4912 -0.0490 -0.0797 -0.0797 0.0797 0.0000 0.0000 ( 82.90%) 0.9105*Br 5 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 -0.0275 0.0000 -0.0275 0.0000 0.0275 0.0000 0.0000 0.0000 0.0000 5. (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 6. (1.99995) CR ( 2)Al 1 s(100.00%) 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 7. (1.99999) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 8. (1.99999) 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 9. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99984) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 5)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 6)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99997) CR ( 7)Br 2 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 0.0001 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 17. (2.00000) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99997) CR ( 9)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 0.0000 0.0000 23. (1.99999) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 24. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99994) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99984) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 29. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99997) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 31. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99997) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 0.0000 0.0000 37. (1.99999) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 38. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99994) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99984) CR ( 3)Br 4 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (2.00000) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99997) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 43. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99997) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 45. (2.00000) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99997) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99999) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99999) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 0.0000 0.0000 51. (1.99999) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 52. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99994) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99984) CR ( 3)Br 5 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (2.00000) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99997) CR ( 5)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 6)Br 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 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 58. (1.99997) CR ( 7)Br 5 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 0.0001 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 59. (2.00000) CR ( 8)Br 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 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 60. (1.99997) CR ( 9)Br 5 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR (10)Br 5 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99999) CR (11)Br 5 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99999) CR (12)Br 5 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 0.0000 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 64. (1.99999) CR (13)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 65. (1.99999) CR (14)Br 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 66. (1.98382) LP ( 1)Br 2 s( 74.32%)p 0.35( 25.68%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8621 -0.0033 0.0014 0.0002 0.0000 0.0000 0.0001 0.2926 0.0011 0.0000 0.0001 0.2926 0.0011 0.0000 0.0001 0.2926 0.0011 0.0000 -0.0048 0.0000 -0.0048 0.0000 -0.0048 0.0000 0.0000 0.0000 0.0000 67. (1.94939) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7117 0.0036 0.0000 0.0000 0.7020 -0.0035 0.0000 0.0000 0.0096 0.0000 0.0000 0.0001 -0.0001 0.0088 0.0001 -0.0089 -0.0001 0.0199 0.0000 -0.0002 68. (1.94939) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3998 0.0020 0.0000 0.0000 -0.4164 0.0021 0.0000 -0.0001 0.8162 -0.0041 -0.0001 0.0102 0.0000 -0.0052 0.0000 -0.0050 0.0000 -0.0002 0.0001 -0.0199 69. (1.98382) LP ( 1)Br 3 s( 74.32%)p 0.35( 25.68%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8621 -0.0033 0.0014 0.0002 0.0000 0.0000 -0.0001 -0.2926 -0.0011 0.0000 -0.0001 -0.2926 -0.0011 0.0000 0.0001 0.2926 0.0011 0.0000 -0.0048 0.0000 0.0048 0.0000 0.0048 0.0000 0.0000 0.0000 0.0000 70. (1.94939) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7117 0.0036 0.0000 0.0000 0.7020 -0.0035 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0001 -0.0001 0.0088 0.0001 -0.0089 0.0001 -0.0199 0.0000 0.0002 71. (1.94939) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3998 -0.0020 0.0000 0.0000 0.4164 -0.0021 0.0000 -0.0001 0.8162 -0.0041 -0.0001 0.0102 0.0000 0.0052 0.0000 0.0050 0.0000 -0.0002 0.0001 -0.0199 72. (1.98382) LP ( 1)Br 4 s( 74.32%)p 0.35( 25.68%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8621 -0.0033 0.0014 0.0002 0.0000 0.0000 -0.0001 -0.2926 -0.0011 0.0000 0.0001 0.2926 0.0011 0.0000 -0.0001 -0.2926 -0.0011 0.0000 0.0048 0.0000 -0.0048 0.0000 0.0048 0.0000 0.0000 0.0000 0.0000 73. (1.94939) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7117 -0.0036 0.0000 0.0000 0.7020 -0.0035 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0001 -0.0001 0.0088 -0.0001 0.0089 -0.0001 0.0199 0.0000 -0.0002 74. (1.94939) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3998 0.0020 0.0000 0.0000 0.4164 -0.0021 0.0000 -0.0001 0.8162 -0.0041 -0.0001 0.0102 0.0000 0.0052 0.0000 -0.0050 0.0000 0.0002 -0.0001 0.0199 75. (1.98382) LP ( 1)Br 5 s( 74.32%)p 0.35( 25.68%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8621 -0.0033 0.0014 0.0002 0.0000 0.0000 0.0001 0.2926 0.0011 0.0000 -0.0001 -0.2926 -0.0011 0.0000 -0.0001 -0.2926 -0.0011 0.0000 0.0048 0.0000 0.0048 0.0000 -0.0048 0.0000 0.0000 0.0000 0.0000 76. (1.94939) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7117 -0.0036 0.0000 0.0000 0.7020 -0.0035 0.0000 0.0000 0.0096 0.0000 0.0000 0.0001 -0.0001 0.0088 -0.0001 0.0089 0.0001 -0.0199 0.0000 0.0002 77. (1.94939) LP ( 3)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3998 -0.0020 0.0000 0.0000 -0.4164 0.0021 0.0000 -0.0001 0.8162 -0.0041 -0.0001 0.0102 0.0000 -0.0052 0.0000 0.0050 0.0000 0.0002 -0.0001 0.0199 78. (0.02468) RY*( 1)Al 1 s( 0.00%)p 1.00( 58.59%)d 0.71( 41.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1787 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6435 0.0000 0.0000 79. (0.02468) RY*( 2)Al 1 s( 0.00%)p 1.00( 58.59%)d 0.71( 41.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1787 0.7443 0.0000 0.0000 0.0000 0.0000 0.6435 0.0000 0.0000 0.0000 80. (0.02468) RY*( 3)Al 1 s( 0.00%)p 1.00( 58.59%)d 0.71( 41.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1787 0.7443 0.6435 0.0000 0.0000 0.0000 0.0000 81. (0.00599) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 82. (0.00599) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 83. (0.00272) RY*( 6)Al 1 s(100.00%) 0.0000 0.0000 -0.0073 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 84. (0.00200) RY*( 7)Al 1 s( 0.00%)p 1.00( 43.95%)d 1.28( 56.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0556 -0.6606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7486 0.0000 0.0000 85. (0.00200) RY*( 8)Al 1 s( 0.00%)p 1.00( 43.95%)d 1.28( 56.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0556 -0.6606 0.7486 0.0000 0.0000 0.0000 0.0000 86. (0.00200) RY*( 9)Al 1 s( 0.00%)p 1.00( 43.95%)d 1.28( 56.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0556 -0.6606 0.0000 0.0000 0.0000 0.0000 0.7486 0.0000 0.0000 0.0000 87. (0.00000) RY*(10)Al 1 s(100.00%) 88. (0.00073) RY*( 1)Br 2 s( 75.86%)p 0.24( 18.38%)d 0.08( 5.75%) 0.0000 0.0000 0.0000 -0.0019 0.8679 0.0731 0.0098 -0.0001 0.0000 0.0000 0.0064 0.2475 0.0000 0.0000 0.0064 0.2475 0.0000 0.0000 0.0064 0.2475 0.0000 0.1385 0.0000 0.1385 0.0000 0.1385 0.0000 0.0000 0.0000 0.0000 89. (0.00034) RY*( 2)Br 2 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0091 0.0000 0.0000 -0.0153 -0.2795 0.0000 0.0000 0.0148 0.2704 0.0000 -0.5481 0.0000 0.5665 0.0000 -0.0185 0.0000 0.2497 0.0000 0.4052 90. (0.00034) RY*( 3)Br 2 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.3175 0.0000 0.0000 0.0083 0.1509 0.0000 0.0000 0.0091 0.1666 0.0000 -0.3377 0.0000 -0.3058 0.0000 0.6435 0.0000 -0.4052 0.0000 0.2497 91. (0.00014) RY*( 4)Br 2 s( 4.95%)p 9.47( 46.86%)d 9.73( 48.19%) 0.0000 0.0000 0.0000 -0.0154 0.1574 -0.1516 0.0388 -0.0015 0.0000 0.0000 0.0241 -0.3945 0.0000 0.0000 0.0241 -0.3945 0.0000 0.0000 0.0241 -0.3945 0.0000 0.4008 0.0000 0.4008 0.0000 0.4008 0.0000 0.0000 0.0000 0.0000 92. (0.00009) RY*( 5)Br 2 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 93. (0.00009) RY*( 6)Br 2 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 94. (0.00001) RY*( 7)Br 2 s( 8.02%)p 4.24( 34.00%)d 7.23( 57.98%) 95. (0.00001) RY*( 8)Br 2 s( 97.37%)p 0.02( 1.52%)d 0.01( 1.12%) 96. (0.00000) RY*( 9)Br 2 s( 99.86%)p 0.00( 0.05%)d 0.00( 0.09%) 97. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 98. (0.00001) RY*(11)Br 2 s( 6.75%)p 5.06( 34.13%)d 8.76( 59.12%) 99. (0.00001) RY*(12)Br 2 s( 7.21%)p 4.72( 34.07%)d 8.14( 58.71%) 100. (0.00073) RY*( 1)Br 3 s( 75.86%)p 0.24( 18.38%)d 0.08( 5.75%) 0.0000 0.0000 0.0000 -0.0019 0.8679 0.0731 0.0098 -0.0001 0.0000 0.0000 -0.0064 -0.2475 0.0000 0.0000 -0.0064 -0.2475 0.0000 0.0000 0.0064 0.2475 0.0000 0.1385 0.0000 -0.1385 0.0000 -0.1385 0.0000 0.0000 0.0000 0.0000 101. (0.00034) RY*( 2)Br 3 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0091 0.0000 0.0000 -0.0153 -0.2795 0.0000 0.0000 -0.0148 -0.2704 0.0000 0.5481 0.0000 0.5665 0.0000 -0.0185 0.0000 -0.2497 0.0000 -0.4052 102. (0.00034) RY*( 3)Br 3 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.3175 0.0000 0.0000 0.0083 0.1509 0.0000 0.0000 -0.0091 -0.1666 0.0000 0.3377 0.0000 -0.3058 0.0000 0.6435 0.0000 0.4052 0.0000 -0.2497 103. (0.00014) RY*( 4)Br 3 s( 4.95%)p 9.47( 46.86%)d 9.73( 48.19%) 0.0000 0.0000 0.0000 -0.0154 0.1574 -0.1516 0.0388 -0.0015 0.0000 0.0000 -0.0241 0.3945 0.0000 0.0000 -0.0241 0.3945 0.0000 0.0000 0.0241 -0.3945 0.0000 0.4008 0.0000 -0.4008 0.0000 -0.4008 0.0000 0.0000 0.0000 0.0000 104. (0.00009) RY*( 5)Br 3 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 105. (0.00009) RY*( 6)Br 3 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 106. (0.00001) RY*( 7)Br 3 s( 8.02%)p 4.24( 34.00%)d 7.23( 57.98%) 107. (0.00001) RY*( 8)Br 3 s( 97.37%)p 0.02( 1.52%)d 0.01( 1.12%) 108. (0.00000) RY*( 9)Br 3 s( 99.86%)p 0.00( 0.05%)d 0.00( 0.09%) 109. (0.00000) RY*(10)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 110. (0.00001) RY*(11)Br 3 s( 6.75%)p 5.06( 34.13%)d 8.76( 59.12%) 111. (0.00001) RY*(12)Br 3 s( 7.21%)p 4.72( 34.07%)d 8.14( 58.71%) 112. (0.00073) RY*( 1)Br 4 s( 75.86%)p 0.24( 18.38%)d 0.08( 5.75%) 0.0000 0.0000 0.0000 -0.0019 0.8679 0.0731 0.0098 -0.0001 0.0000 0.0000 -0.0064 -0.2475 0.0000 0.0000 0.0064 0.2475 0.0000 0.0000 -0.0064 -0.2475 0.0000 -0.1385 0.0000 0.1385 0.0000 -0.1385 0.0000 0.0000 0.0000 0.0000 113. (0.00034) RY*( 2)Br 4 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0091 0.0000 0.0000 -0.0153 -0.2795 0.0000 0.0000 -0.0148 -0.2704 0.0000 0.5481 0.0000 0.5665 0.0000 0.0185 0.0000 0.2497 0.0000 0.4052 114. (0.00034) RY*( 3)Br 4 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.3175 0.0000 0.0000 -0.0083 -0.1509 0.0000 0.0000 0.0091 0.1666 0.0000 -0.3377 0.0000 0.3058 0.0000 0.6435 0.0000 0.4052 0.0000 -0.2497 115. (0.00014) RY*( 4)Br 4 s( 4.95%)p 9.47( 46.86%)d 9.73( 48.19%) 0.0000 0.0000 0.0000 -0.0154 0.1574 -0.1516 0.0388 -0.0015 0.0000 0.0000 -0.0241 0.3945 0.0000 0.0000 0.0241 -0.3945 0.0000 0.0000 -0.0241 0.3945 0.0000 -0.4008 0.0000 0.4008 0.0000 -0.4008 0.0000 0.0000 0.0000 0.0000 116. (0.00009) RY*( 5)Br 4 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 117. (0.00009) RY*( 6)Br 4 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 118. (0.00001) RY*( 7)Br 4 s( 8.02%)p 4.24( 34.00%)d 7.23( 57.98%) 119. (0.00001) RY*( 8)Br 4 s( 97.37%)p 0.02( 1.52%)d 0.01( 1.12%) 120. (0.00000) RY*( 9)Br 4 s( 99.86%)p 0.00( 0.05%)d 0.00( 0.09%) 121. (0.00000) RY*(10)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 122. (0.00001) RY*(11)Br 4 s( 6.75%)p 5.06( 34.13%)d 8.76( 59.12%) 123. (0.00001) RY*(12)Br 4 s( 7.21%)p 4.72( 34.07%)d 8.14( 58.71%) 124. (0.00073) RY*( 1)Br 5 s( 75.86%)p 0.24( 18.38%)d 0.08( 5.75%) 0.0000 0.0000 0.0000 -0.0019 0.8679 0.0731 0.0098 -0.0001 0.0000 0.0000 0.0064 0.2475 0.0000 0.0000 -0.0064 -0.2475 0.0000 0.0000 -0.0064 -0.2475 0.0000 -0.1385 0.0000 -0.1385 0.0000 0.1385 0.0000 0.0000 0.0000 0.0000 125. (0.00034) RY*( 2)Br 5 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0091 0.0000 0.0000 -0.0153 -0.2795 0.0000 0.0000 0.0148 0.2704 0.0000 -0.5481 0.0000 0.5665 0.0000 0.0185 0.0000 -0.2497 0.0000 -0.4052 126. (0.00034) RY*( 3)Br 5 s( 0.00%)p 1.00( 15.18%)d 5.59( 84.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.3175 0.0000 0.0000 -0.0083 -0.1509 0.0000 0.0000 -0.0091 -0.1666 0.0000 0.3377 0.0000 0.3058 0.0000 0.6435 0.0000 -0.4052 0.0000 0.2497 127. (0.00014) RY*( 4)Br 5 s( 4.95%)p 9.47( 46.86%)d 9.73( 48.19%) 0.0000 0.0000 0.0000 -0.0154 0.1574 -0.1516 0.0388 -0.0015 0.0000 0.0000 0.0241 -0.3945 0.0000 0.0000 -0.0241 0.3945 0.0000 0.0000 -0.0241 0.3945 0.0000 -0.4008 0.0000 -0.4008 0.0000 0.4008 0.0000 0.0000 0.0000 0.0000 128. (0.00009) RY*( 5)Br 5 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 129. (0.00009) RY*( 6)Br 5 s( 0.00%)p 1.00( 50.47%)d 0.98( 49.53%) 130. (0.00001) RY*( 7)Br 5 s( 8.02%)p 4.24( 34.00%)d 7.23( 57.98%) 131. (0.00001) RY*( 8)Br 5 s( 97.37%)p 0.02( 1.52%)d 0.01( 1.12%) 132. (0.00000) RY*( 9)Br 5 s( 99.86%)p 0.00( 0.05%)d 0.00( 0.09%) 133. (0.00000) RY*(10)Br 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 134. (0.00001) RY*(11)Br 5 s( 6.75%)p 5.06( 34.13%)d 8.76( 59.12%) 135. (0.00001) RY*(12)Br 5 s( 7.21%)p 4.72( 34.07%)d 8.14( 58.71%) 136. (0.12142) BD*( 1)Al 1 -Br 2 ( 82.90%) 0.9105*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 0.4912 0.0490 0.0000 0.4912 0.0490 0.0000 0.4912 0.0490 0.0797 0.0797 0.0797 0.0000 0.0000 ( 17.10%) -0.4135*Br 2 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0275 0.0000 0.0275 0.0000 0.0275 0.0000 0.0000 0.0000 0.0000 137. (0.12142) BD*( 1)Al 1 -Br 3 ( 82.90%) 0.9105*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 -0.4912 -0.0490 0.0000 -0.4912 -0.0490 0.0000 0.4912 0.0490 0.0797 -0.0797 -0.0797 0.0000 0.0000 ( 17.10%) -0.4135*Br 3 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0275 0.0000 -0.0275 0.0000 -0.0275 0.0000 0.0000 0.0000 0.0000 138. (0.12142) BD*( 1)Al 1 -Br 4 ( 82.90%) 0.9105*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 -0.4912 -0.0490 0.0000 0.4912 0.0490 0.0000 -0.4912 -0.0490 -0.0797 0.0797 -0.0797 0.0000 0.0000 ( 17.10%) -0.4135*Br 4 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 -0.0275 0.0000 0.0275 0.0000 -0.0275 0.0000 0.0000 0.0000 0.0000 139. (0.12142) BD*( 1)Al 1 -Br 5 ( 82.90%) 0.9105*Al 1 s( 25.00%)p 2.92( 73.10%)d 0.08( 1.90%) 0.0000 0.0000 0.5000 0.0036 0.0000 0.0000 0.4912 0.0490 0.0000 -0.4912 -0.0490 0.0000 -0.4912 -0.0490 -0.0797 -0.0797 0.0797 0.0000 0.0000 ( 17.10%) -0.4135*Br 5 s( 25.66%)p 2.89( 74.11%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5065 0.0058 -0.0033 -0.0004 0.0000 0.0000 0.0000 -0.4970 -0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 0.0000 0.4970 0.0078 0.0000 -0.0275 0.0000 -0.0275 0.0000 0.0275 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 66. LP ( 1)Br 2 -- -- 54.7 45.0 -- -- -- -- 67. LP ( 2)Br 2 -- -- 89.4 135.4 -- -- -- -- 68. LP ( 3)Br 2 -- -- 35.3 226.2 -- -- -- -- 69. LP ( 1)Br 3 -- -- 54.7 225.0 -- -- -- -- 70. LP ( 2)Br 3 -- -- 90.6 135.4 -- -- -- -- 71. LP ( 3)Br 3 -- -- 35.3 46.2 -- -- -- -- 72. LP ( 1)Br 4 -- -- 125.3 135.0 -- -- -- -- 73. LP ( 2)Br 4 -- -- 90.6 44.6 -- -- -- -- 74. LP ( 3)Br 4 -- -- 35.3 133.8 -- -- -- -- 75. LP ( 1)Br 5 -- -- 125.3 315.0 -- -- -- -- 76. LP ( 2)Br 5 -- -- 89.4 44.6 -- -- -- -- 77. LP ( 3)Br 5 -- -- 35.3 313.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 0.70 1.02 0.024 1. BD ( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.70 1.02 0.024 1. BD ( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 0.70 1.02 0.024 1. BD ( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 3 1.67 0.69 0.031 1. BD ( 1)Al 1 -Br 2 /138. BD*( 1)Al 1 -Br 4 1.67 0.69 0.031 1. BD ( 1)Al 1 -Br 2 /139. BD*( 1)Al 1 -Br 5 1.67 0.69 0.031 2. BD ( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 0.70 1.02 0.024 2. BD ( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 0.70 1.02 0.024 2. BD ( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 0.70 1.02 0.024 2. BD ( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 2 1.67 0.69 0.031 2. BD ( 1)Al 1 -Br 3 /138. BD*( 1)Al 1 -Br 4 1.67 0.69 0.031 2. BD ( 1)Al 1 -Br 3 /139. BD*( 1)Al 1 -Br 5 1.67 0.69 0.031 3. BD ( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 0.70 1.02 0.024 3. BD ( 1)Al 1 -Br 4 / 79. RY*( 2)Al 1 0.70 1.02 0.024 3. BD ( 1)Al 1 -Br 4 / 80. RY*( 3)Al 1 0.70 1.02 0.024 3. BD ( 1)Al 1 -Br 4 /136. BD*( 1)Al 1 -Br 2 1.67 0.69 0.031 3. BD ( 1)Al 1 -Br 4 /137. BD*( 1)Al 1 -Br 3 1.67 0.69 0.031 3. BD ( 1)Al 1 -Br 4 /139. BD*( 1)Al 1 -Br 5 1.67 0.69 0.031 4. BD ( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 0.70 1.02 0.024 4. BD ( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 0.70 1.02 0.024 4. BD ( 1)Al 1 -Br 5 / 80. RY*( 3)Al 1 0.70 1.02 0.024 4. BD ( 1)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 2 1.67 0.69 0.031 4. BD ( 1)Al 1 -Br 5 /137. BD*( 1)Al 1 -Br 3 1.67 0.69 0.031 4. BD ( 1)Al 1 -Br 5 /138. BD*( 1)Al 1 -Br 4 1.67 0.69 0.031 11. CR ( 2)Br 2 / 78. RY*( 1)Al 1 1.14 68.37 0.251 11. CR ( 2)Br 2 / 79. RY*( 2)Al 1 1.14 68.37 0.251 11. CR ( 2)Br 2 / 80. RY*( 3)Al 1 1.14 68.37 0.251 11. CR ( 2)Br 2 / 83. RY*( 6)Al 1 0.86 68.10 0.216 25. CR ( 2)Br 3 / 78. RY*( 1)Al 1 1.14 68.37 0.251 25. CR ( 2)Br 3 / 79. RY*( 2)Al 1 1.14 68.37 0.251 25. CR ( 2)Br 3 / 80. RY*( 3)Al 1 1.14 68.37 0.251 25. CR ( 2)Br 3 / 83. RY*( 6)Al 1 0.86 68.10 0.216 39. CR ( 2)Br 4 / 78. RY*( 1)Al 1 1.14 68.37 0.251 39. CR ( 2)Br 4 / 79. RY*( 2)Al 1 1.14 68.37 0.251 39. CR ( 2)Br 4 / 80. RY*( 3)Al 1 1.14 68.37 0.251 39. CR ( 2)Br 4 / 83. RY*( 6)Al 1 0.86 68.10 0.216 53. CR ( 2)Br 5 / 78. RY*( 1)Al 1 1.14 68.37 0.251 53. CR ( 2)Br 5 / 79. RY*( 2)Al 1 1.14 68.37 0.251 53. CR ( 2)Br 5 / 80. RY*( 3)Al 1 1.14 68.37 0.251 53. CR ( 2)Br 5 / 83. RY*( 6)Al 1 0.86 68.10 0.216 66. LP ( 1)Br 2 / 78. RY*( 1)Al 1 1.79 1.32 0.043 66. LP ( 1)Br 2 / 79. RY*( 2)Al 1 1.79 1.32 0.043 66. LP ( 1)Br 2 / 80. RY*( 3)Al 1 1.79 1.32 0.043 66. LP ( 1)Br 2 / 83. RY*( 6)Al 1 0.69 1.05 0.024 67. LP ( 2)Br 2 / 81. RY*( 4)Al 1 0.67 0.83 0.021 67. LP ( 2)Br 2 /138. BD*( 1)Al 1 -Br 4 4.43 0.36 0.036 67. LP ( 2)Br 2 /139. BD*( 1)Al 1 -Br 5 4.55 0.36 0.037 68. LP ( 3)Br 2 / 82. RY*( 5)Al 1 0.67 0.83 0.021 68. LP ( 3)Br 2 /137. BD*( 1)Al 1 -Br 3 5.99 0.36 0.042 68. LP ( 3)Br 2 /138. BD*( 1)Al 1 -Br 4 1.56 0.36 0.021 68. LP ( 3)Br 2 /139. BD*( 1)Al 1 -Br 5 1.44 0.36 0.021 69. LP ( 1)Br 3 / 78. RY*( 1)Al 1 1.79 1.32 0.043 69. LP ( 1)Br 3 / 79. RY*( 2)Al 1 1.79 1.32 0.043 69. LP ( 1)Br 3 / 80. RY*( 3)Al 1 1.79 1.32 0.043 69. LP ( 1)Br 3 / 83. RY*( 6)Al 1 0.69 1.05 0.024 70. LP ( 2)Br 3 / 81. RY*( 4)Al 1 0.67 0.83 0.021 70. LP ( 2)Br 3 /138. BD*( 1)Al 1 -Br 4 4.55 0.36 0.037 70. LP ( 2)Br 3 /139. BD*( 1)Al 1 -Br 5 4.43 0.36 0.036 71. LP ( 3)Br 3 / 82. RY*( 5)Al 1 0.67 0.83 0.021 71. LP ( 3)Br 3 /136. BD*( 1)Al 1 -Br 2 5.99 0.36 0.042 71. LP ( 3)Br 3 /138. BD*( 1)Al 1 -Br 4 1.44 0.36 0.021 71. LP ( 3)Br 3 /139. BD*( 1)Al 1 -Br 5 1.56 0.36 0.021 72. LP ( 1)Br 4 / 78. RY*( 1)Al 1 1.79 1.32 0.043 72. LP ( 1)Br 4 / 79. RY*( 2)Al 1 1.79 1.32 0.043 72. LP ( 1)Br 4 / 80. RY*( 3)Al 1 1.79 1.32 0.043 72. LP ( 1)Br 4 / 83. RY*( 6)Al 1 0.69 1.05 0.024 73. LP ( 2)Br 4 / 81. RY*( 4)Al 1 0.67 0.83 0.021 73. LP ( 2)Br 4 /136. BD*( 1)Al 1 -Br 2 4.43 0.36 0.036 73. LP ( 2)Br 4 /137. BD*( 1)Al 1 -Br 3 4.55 0.36 0.037 74. LP ( 3)Br 4 / 82. RY*( 5)Al 1 0.67 0.83 0.021 74. LP ( 3)Br 4 /136. BD*( 1)Al 1 -Br 2 1.56 0.36 0.021 74. LP ( 3)Br 4 /137. BD*( 1)Al 1 -Br 3 1.44 0.36 0.021 74. LP ( 3)Br 4 /139. BD*( 1)Al 1 -Br 5 5.99 0.36 0.042 75. LP ( 1)Br 5 / 78. RY*( 1)Al 1 1.79 1.32 0.043 75. LP ( 1)Br 5 / 79. RY*( 2)Al 1 1.79 1.32 0.043 75. LP ( 1)Br 5 / 80. RY*( 3)Al 1 1.79 1.32 0.043 75. LP ( 1)Br 5 / 83. RY*( 6)Al 1 0.69 1.05 0.024 76. LP ( 2)Br 5 / 81. RY*( 4)Al 1 0.67 0.83 0.021 76. LP ( 2)Br 5 /136. BD*( 1)Al 1 -Br 2 4.55 0.36 0.037 76. LP ( 2)Br 5 /137. BD*( 1)Al 1 -Br 3 4.43 0.36 0.036 77. LP ( 3)Br 5 / 82. RY*( 5)Al 1 0.67 0.83 0.021 77. LP ( 3)Br 5 /136. BD*( 1)Al 1 -Br 2 1.44 0.36 0.021 77. LP ( 3)Br 5 /137. BD*( 1)Al 1 -Br 3 1.56 0.36 0.021 77. LP ( 3)Br 5 /138. BD*( 1)Al 1 -Br 4 5.99 0.36 0.042 136. BD*( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 1.33 0.32 0.069 136. BD*( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 1.33 0.32 0.069 136. BD*( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 1.33 0.32 0.069 136. BD*( 1)Al 1 -Br 2 / 91. RY*( 4)Br 2 1.26 0.52 0.093 137. BD*( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 1.33 0.32 0.069 137. BD*( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 1.33 0.32 0.069 137. BD*( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 1.33 0.32 0.069 137. BD*( 1)Al 1 -Br 3 /103. RY*( 4)Br 3 1.26 0.52 0.093 138. BD*( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 1.33 0.32 0.069 138. BD*( 1)Al 1 -Br 4 / 79. RY*( 2)Al 1 1.33 0.32 0.069 138. BD*( 1)Al 1 -Br 4 / 80. RY*( 3)Al 1 1.33 0.32 0.069 138. BD*( 1)Al 1 -Br 4 /115. RY*( 4)Br 4 1.26 0.52 0.093 139. BD*( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 1.33 0.32 0.069 139. BD*( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 1.33 0.32 0.069 139. BD*( 1)Al 1 -Br 5 / 80. RY*( 3)Al 1 1.33 0.32 0.069 139. BD*( 1)Al 1 -Br 5 /127. RY*( 4)Br 5 1.26 0.52 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Al 1 -Br 2 1.97095 -0.47591 137(g),138(g),139(g),78(g) 79(g),80(g) 2. BD ( 1)Al 1 -Br 3 1.97095 -0.47591 136(g),138(g),139(g),78(g) 79(g),80(g) 3. BD ( 1)Al 1 -Br 4 1.97095 -0.47591 136(g),137(g),139(g),78(g) 79(g),80(g) 4. BD ( 1)Al 1 -Br 5 1.97095 -0.47591 136(g),137(g),138(g),78(g) 79(g),80(g) 5. CR ( 1)Al 1 2.00000 -54.83061 6. CR ( 2)Al 1 1.99995 -5.18764 7. CR ( 3)Al 1 1.99999 -2.60955 8. CR ( 4)Al 1 1.99999 -2.60955 9. CR ( 5)Al 1 1.99999 -2.60955 10. CR ( 1)Br 2 2.00000 -476.43717 11. CR ( 2)Br 2 1.99994 -67.82761 78(v),79(v),80(v),83(v) 12. CR ( 3)Br 2 1.99984 -8.14780 13. CR ( 4)Br 2 2.00000 -55.18909 14. CR ( 5)Br 2 1.99997 -7.38871 15. CR ( 6)Br 2 2.00000 -55.18909 16. CR ( 7)Br 2 1.99997 -7.38871 17. CR ( 8)Br 2 2.00000 -55.18909 18. CR ( 9)Br 2 1.99997 -7.38871 19. CR ( 10)Br 2 1.99999 -2.47799 20. CR ( 11)Br 2 1.99999 -2.47799 21. CR ( 12)Br 2 1.99999 -2.47799 22. CR ( 13)Br 2 1.99999 -2.47795 23. CR ( 14)Br 2 1.99999 -2.47795 24. CR ( 1)Br 3 2.00000 -476.43717 25. CR ( 2)Br 3 1.99994 -67.82761 78(v),79(v),80(v),83(v) 26. CR ( 3)Br 3 1.99984 -8.14780 27. CR ( 4)Br 3 2.00000 -55.18909 28. CR ( 5)Br 3 1.99997 -7.38871 29. CR ( 6)Br 3 2.00000 -55.18909 30. CR ( 7)Br 3 1.99997 -7.38871 31. CR ( 8)Br 3 2.00000 -55.18909 32. CR ( 9)Br 3 1.99997 -7.38871 33. CR ( 10)Br 3 1.99999 -2.47799 34. CR ( 11)Br 3 1.99999 -2.47799 35. CR ( 12)Br 3 1.99999 -2.47799 36. CR ( 13)Br 3 1.99999 -2.47795 37. CR ( 14)Br 3 1.99999 -2.47795 38. CR ( 1)Br 4 2.00000 -476.43717 39. CR ( 2)Br 4 1.99994 -67.82761 78(v),79(v),80(v),83(v) 40. CR ( 3)Br 4 1.99984 -8.14780 41. CR ( 4)Br 4 2.00000 -55.18909 42. CR ( 5)Br 4 1.99997 -7.38871 43. CR ( 6)Br 4 2.00000 -55.18909 44. CR ( 7)Br 4 1.99997 -7.38871 45. CR ( 8)Br 4 2.00000 -55.18909 46. CR ( 9)Br 4 1.99997 -7.38871 47. CR ( 10)Br 4 1.99999 -2.47799 48. CR ( 11)Br 4 1.99999 -2.47799 49. CR ( 12)Br 4 1.99999 -2.47799 50. CR ( 13)Br 4 1.99999 -2.47795 51. CR ( 14)Br 4 1.99999 -2.47795 52. CR ( 1)Br 5 2.00000 -476.43717 53. CR ( 2)Br 5 1.99994 -67.82761 78(v),79(v),80(v),83(v) 54. CR ( 3)Br 5 1.99984 -8.14780 55. CR ( 4)Br 5 2.00000 -55.18909 56. CR ( 5)Br 5 1.99997 -7.38871 57. CR ( 6)Br 5 2.00000 -55.18909 58. CR ( 7)Br 5 1.99997 -7.38871 59. CR ( 8)Br 5 2.00000 -55.18909 60. CR ( 9)Br 5 1.99997 -7.38871 61. CR ( 10)Br 5 1.99999 -2.47799 62. CR ( 11)Br 5 1.99999 -2.47799 63. CR ( 12)Br 5 1.99999 -2.47799 64. CR ( 13)Br 5 1.99999 -2.47795 65. CR ( 14)Br 5 1.99999 -2.47795 66. LP ( 1)Br 2 1.98382 -0.77868 78(v),79(v),80(v),83(v) 67. LP ( 2)Br 2 1.94939 -0.13925 139(v),138(v),81(v) 68. LP ( 3)Br 2 1.94939 -0.13925 137(v),138(v),139(v),82(v) 69. LP ( 1)Br 3 1.98382 -0.77868 78(v),79(v),80(v),83(v) 70. LP ( 2)Br 3 1.94939 -0.13925 138(v),139(v),81(v) 71. LP ( 3)Br 3 1.94939 -0.13925 136(v),139(v),138(v),82(v) 72. LP ( 1)Br 4 1.98382 -0.77868 78(v),79(v),80(v),83(v) 73. LP ( 2)Br 4 1.94939 -0.13925 137(v),136(v),81(v) 74. LP ( 3)Br 4 1.94939 -0.13925 139(v),136(v),137(v),82(v) 75. LP ( 1)Br 5 1.98382 -0.77868 78(v),79(v),80(v),83(v) 76. LP ( 2)Br 5 1.94939 -0.13925 136(v),137(v),81(v) 77. LP ( 3)Br 5 1.94939 -0.13925 138(v),137(v),136(v),82(v) 78. RY*( 1)Al 1 0.02468 0.54024 79. RY*( 2)Al 1 0.02468 0.54024 80. RY*( 3)Al 1 0.02468 0.54024 81. RY*( 4)Al 1 0.00599 0.69369 82. RY*( 5)Al 1 0.00599 0.69369 83. RY*( 6)Al 1 0.00272 0.27079 84. RY*( 7)Al 1 0.00200 0.60117 85. RY*( 8)Al 1 0.00200 0.60117 86. RY*( 9)Al 1 0.00200 0.60117 87. RY*( 10)Al 1 0.00000 2.18701 88. RY*( 1)Br 2 0.00073 1.21256 89. RY*( 2)Br 2 0.00034 0.70189 90. RY*( 3)Br 2 0.00034 0.70189 91. RY*( 4)Br 2 0.00014 0.73976 92. RY*( 5)Br 2 0.00009 0.64945 93. RY*( 6)Br 2 0.00009 0.64945 94. RY*( 7)Br 2 0.00001 0.84343 95. RY*( 8)Br 2 0.00001 35.98736 96. RY*( 9)Br 2 0.00000 23.62172 97. RY*( 10)Br 2 0.00000 25.48459 98. RY*( 11)Br 2 0.00001 0.85504 99. RY*( 12)Br 2 0.00001 0.84612 100. RY*( 1)Br 3 0.00073 1.21256 101. RY*( 2)Br 3 0.00034 0.70189 102. RY*( 3)Br 3 0.00034 0.70189 103. RY*( 4)Br 3 0.00014 0.73976 104. RY*( 5)Br 3 0.00009 0.64945 105. RY*( 6)Br 3 0.00009 0.64945 106. RY*( 7)Br 3 0.00001 0.84343 107. RY*( 8)Br 3 0.00001 35.98736 108. RY*( 9)Br 3 0.00000 23.62171 109. RY*( 10)Br 3 0.00000 25.48460 110. RY*( 11)Br 3 0.00001 0.85504 111. RY*( 12)Br 3 0.00001 0.84612 112. RY*( 1)Br 4 0.00073 1.21256 113. RY*( 2)Br 4 0.00034 0.70189 114. RY*( 3)Br 4 0.00034 0.70189 115. RY*( 4)Br 4 0.00014 0.73976 116. RY*( 5)Br 4 0.00009 0.64945 117. RY*( 6)Br 4 0.00009 0.64945 118. RY*( 7)Br 4 0.00001 0.84343 119. RY*( 8)Br 4 0.00001 35.98736 120. RY*( 9)Br 4 0.00000 23.62171 121. RY*( 10)Br 4 0.00000 25.48460 122. RY*( 11)Br 4 0.00001 0.85504 123. RY*( 12)Br 4 0.00001 0.84612 124. RY*( 1)Br 5 0.00073 1.21256 125. RY*( 2)Br 5 0.00034 0.70189 126. RY*( 3)Br 5 0.00034 0.70189 127. RY*( 4)Br 5 0.00014 0.73976 128. RY*( 5)Br 5 0.00009 0.64945 129. RY*( 6)Br 5 0.00009 0.64945 130. RY*( 7)Br 5 0.00001 0.84343 131. RY*( 8)Br 5 0.00001 35.98736 132. RY*( 9)Br 5 0.00000 23.62171 133. RY*( 10)Br 5 0.00000 25.48460 134. RY*( 11)Br 5 0.00001 0.85504 135. RY*( 12)Br 5 0.00001 0.84612 136. BD*( 1)Al 1 -Br 2 0.12142 0.21716 137(g),139(g),138(g),91(g) 78(g),79(g),80(g) 137. BD*( 1)Al 1 -Br 3 0.12142 0.21716 136(g),139(g),138(g),103(g) 78(g),79(g),80(g) 138. BD*( 1)Al 1 -Br 4 0.12142 0.21716 139(g),136(g),137(g),115(g) 78(g),79(g),80(g) 139. BD*( 1)Al 1 -Br 5 0.12142 0.21716 138(g),136(g),137(g),127(g) 78(g),79(g),80(g) ------------------------------- Total Lewis 153.41254 ( 99.6185%) Valence non-Lewis 0.48567 ( 0.3154%) Rydberg non-Lewis 0.10179 ( 0.0661%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 35 0.006414606 0.011110424 0.004535811 3 35 -0.012829212 0.000000000 0.004535811 4 35 0.006414606 -0.011110424 0.004535811 5 35 0.000000000 0.000000000 -0.013607434 ------------------------------------------------------------------- Cartesian Forces: Max 0.013607434 RMS 0.007026849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013607434 RMS 0.007273480 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08882 R2 0.00000 0.08882 R3 0.00000 0.00000 0.08882 R4 0.00000 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00373 D2 0.00000 0.00373 D3 0.00000 0.00000 0.00373 D4 0.00000 0.00000 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.07950 0.08882 0.08882 0.08882 0.08882 Eigenvalues --- 0.08939 0.13507 0.25000 0.25000 RFO step: Lambda=-7.67546518D-03 EMin= 7.95048020D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07537626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.01361 0.00000 -0.14102 -0.14102 4.37543 R2 4.51645 -0.01361 0.00000 -0.14102 -0.14102 4.37543 R3 4.51645 -0.01361 0.00000 -0.14102 -0.14102 4.37543 R4 4.51645 -0.01361 0.00000 -0.14102 -0.14102 4.37543 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.013607 0.000450 NO RMS Force 0.007273 0.000300 NO Maximum Displacement 0.141016 0.001800 NO RMS Displacement 0.075376 0.001200 NO Predicted change in Energy=-4.142995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.455108 0.665635 0.000000 2 35 0 -2.546588 -1.224863 -0.771792 3 35 0 0.727851 0.665635 -0.771793 4 35 0 -2.546588 2.556132 -0.771792 5 35 0 -1.455108 0.665635 2.315378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.315378 0.000000 3 Br 2.315378 3.780996 0.000000 4 Br 2.315378 3.780996 3.780996 0.000000 5 Br 2.315378 3.780996 3.780996 3.780996 0.000000 Stoichiometry AlBr4(1-) Framework group TD[O(Al),4C3(Br)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 35 0 1.336784 1.336784 1.336784 3 35 0 -1.336784 -1.336784 1.336784 4 35 0 -1.336784 1.336784 -1.336784 5 35 0 1.336784 -1.336784 -1.336784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4479473 0.4479473 0.4479473 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1444.6439066790 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 139 RedAO= T EigKep= 3.34D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jg718\downloads\1styearlab\GJS_AlBr4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) 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 symmetry-blocked form, NReq=59284239. 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) = -10529.6711313 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 35 -0.001236436 -0.002141569 -0.000874292 3 35 0.002472871 0.000000000 -0.000874292 4 35 -0.001236436 0.002141569 -0.000874292 5 35 0.000000000 0.000000000 0.002622876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622876 RMS 0.001354447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622876 RMS 0.001401986 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.32D-03 DEPred=-4.14D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4610D-01 Trust test= 8.00D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09539 R2 0.00657 0.09539 R3 0.00657 0.00657 0.09539 R4 0.00657 0.00657 0.00657 0.09539 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00373 D2 0.00000 0.00373 D3 0.00000 0.00000 0.00373 D4 0.00000 0.00000 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07950 0.08882 0.08882 0.08882 0.08939 Eigenvalues --- 0.11510 0.13507 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 7.95048020D-02 Quartic linear search produced a step of -0.14376. Iteration 1 RMS(Cart)= 0.01083645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37543 0.00262 0.02027 0.00000 0.02027 4.39570 R2 4.37543 0.00262 0.02027 0.00000 0.02027 4.39570 R3 4.37543 0.00262 0.02027 0.00000 0.02027 4.39570 R4 4.37543 0.00262 0.02027 0.00000 0.02027 4.39570 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.020273 0.001800 NO RMS Displacement 0.010836 0.001200 NO Predicted change in Energy=-1.180872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.455108 0.665635 0.000000 2 35 0 -2.551645 -1.233623 -0.775369 3 35 0 0.737965 0.665635 -0.775369 4 35 0 -2.551645 2.564892 -0.775369 5 35 0 -1.455108 0.665635 2.326106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326106 0.000000 3 Br 2.326106 3.798515 0.000000 4 Br 2.326106 3.798515 3.798515 0.000000 5 Br 2.326106 3.798515 3.798515 3.798515 0.000000 Stoichiometry AlBr4(1-) Framework group TD[O(Al),4C3(Br)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 35 0 1.342978 1.342978 1.342978 3 35 0 -1.342978 -1.342978 1.342978 4 35 0 -1.342978 1.342978 -1.342978 5 35 0 1.342978 -1.342978 -1.342978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438249 0.4438249 0.4438249 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.9811533360 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 139 RedAO= T EigKep= 3.35D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jg718\downloads\1styearlab\GJS_AlBr4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) 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 symmetry-blocked form, NReq=59284239. 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) = -10529.6712368 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 35 0.000002246 0.000003889 0.000001588 3 35 -0.000004491 0.000000000 0.000001588 4 35 0.000002246 -0.000003889 0.000001588 5 35 0.000000000 0.000000000 -0.000004764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004764 RMS 0.000002460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004764 RMS 0.000002546 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-04 DEPred=-1.18D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 8.4853D-01 1.2164D-01 Trust test= 8.93D-01 RLast= 4.05D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09902 R2 0.01020 0.09902 R3 0.01020 0.01020 0.09902 R4 0.01020 0.01020 0.01020 0.09902 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00373 D2 0.00000 0.00373 D3 0.00000 0.00000 0.00373 D4 0.00000 0.00000 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07950 0.08882 0.08882 0.08882 0.08939 Eigenvalues --- 0.12961 0.13507 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 7.95048020D-02 Quartic linear search produced a step of -0.00185. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39570 0.00000 -0.00004 0.00000 -0.00004 4.39567 R2 4.39570 0.00000 -0.00004 0.00000 -0.00004 4.39567 R3 4.39570 0.00000 -0.00004 0.00000 -0.00004 4.39567 R4 4.39570 0.00000 -0.00004 0.00000 -0.00004 4.39567 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-3.499887D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3261 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3261 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3261 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.455108 0.665635 0.000000 2 35 0 -2.551645 -1.233623 -0.775369 3 35 0 0.737965 0.665635 -0.775369 4 35 0 -2.551645 2.564892 -0.775369 5 35 0 -1.455108 0.665635 2.326106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326106 0.000000 3 Br 2.326106 3.798515 0.000000 4 Br 2.326106 3.798515 3.798515 0.000000 5 Br 2.326106 3.798515 3.798515 3.798515 0.000000 Stoichiometry AlBr4(1-) Framework group TD[O(Al),4C3(Br)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 35 0 1.342978 1.342978 1.342978 3 35 0 -1.342978 -1.342978 1.342978 4 35 0 -1.342978 1.342978 -1.342978 5 35 0 1.342978 -1.342978 -1.342978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438249 0.4438249 0.4438249 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.74104-482.74081-482.74081-482.74081 -61.70515 Alpha occ. eigenvalues -- -61.70296 -61.70296 -61.70296 -56.22083 -56.22083 Alpha occ. eigenvalues -- -56.22083 -56.22067 -56.21941 -56.21941 -56.21941 Alpha occ. eigenvalues -- -56.21924 -56.21924 -56.21924 -56.21898 -56.21898 Alpha occ. eigenvalues -- -55.96943 -8.41364 -8.41299 -8.41299 -8.41299 Alpha occ. eigenvalues -- -6.36170 -6.36170 -6.36170 -6.36169 -6.35604 Alpha occ. eigenvalues -- -6.35604 -6.35604 -6.35603 -6.35603 -6.35603 Alpha occ. eigenvalues -- -6.35601 -6.35601 -4.04474 -2.59823 -2.59823 Alpha occ. eigenvalues -- -2.59823 -2.47828 -2.47827 -2.47827 -2.47827 Alpha occ. eigenvalues -- -2.47657 -2.47657 -2.47657 -2.47657 -2.47657 Alpha occ. eigenvalues -- -2.47657 -2.47656 -2.47656 -2.47203 -2.47203 Alpha occ. eigenvalues -- -2.47203 -2.47203 -2.47203 -2.47203 -2.47203 Alpha occ. eigenvalues -- -2.47203 -0.60894 -0.58939 -0.58939 -0.58939 Alpha occ. eigenvalues -- -0.27587 -0.19803 -0.19803 -0.19803 -0.15118 Alpha occ. eigenvalues -- -0.15118 -0.14412 -0.14412 -0.14412 -0.12453 Alpha occ. eigenvalues -- -0.12453 -0.12453 Alpha virt. eigenvalues -- 0.15202 0.20582 0.20582 0.20582 0.23806 Alpha virt. eigenvalues -- 0.31218 0.31218 0.31218 0.43889 0.43889 Alpha virt. eigenvalues -- 0.46699 0.46699 0.46699 0.54893 0.54893 Alpha virt. eigenvalues -- 0.54893 0.58040 0.60413 0.60413 0.60413 Alpha virt. eigenvalues -- 0.60523 0.60523 0.61494 0.61494 0.61494 Alpha virt. eigenvalues -- 0.62971 0.62971 0.62971 0.65852 0.65852 Alpha virt. eigenvalues -- 0.69314 0.69736 0.69736 0.69736 0.76225 Alpha virt. eigenvalues -- 0.76225 0.76225 0.83730 0.83730 0.83730 Alpha virt. eigenvalues -- 0.91530 0.91530 0.91530 0.93363 0.93363 Alpha virt. eigenvalues -- 1.00506 1.18264 1.18264 1.18264 1.81404 Alpha virt. eigenvalues -- 1.81404 1.81404 1.88521 2.21448 8.87364 Alpha virt. eigenvalues -- 8.87364 8.87364 8.99409 74.94996 74.94996 Alpha virt. eigenvalues -- 74.94996 77.59471 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -482.74104-482.74081-482.74081-482.74081 -61.70515 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 2 2S -0.00003 0.00000 0.00000 0.00000 -0.00029 3 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 4 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 6 3S -0.00068 0.00000 0.00000 0.00000 -0.00566 7 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 8 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 10 4S 0.00708 0.00000 0.00000 0.00000 0.06035 11 4PX 0.00000 0.00000 0.00197 0.00000 0.00000 12 4PY 0.00000 0.00197 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00197 0.00000 14 5XX 0.00001 0.00000 0.00000 0.00000 0.00004 15 5YY 0.00001 0.00000 0.00000 0.00000 0.00004 16 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00004 17 5XY 0.00000 0.00000 0.00000 -0.00016 0.00000 18 5XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 20 2 Br 1S 0.49747 0.49742 0.49742 0.49742 -0.21043 21 2S 0.01640 0.01614 0.01614 0.01614 0.58527 22 3S -0.02247 -0.02164 -0.02164 -0.02164 -0.14534 23 4S -0.02271 -0.02177 -0.02177 -0.02177 -0.20440 24 5S -0.01100 -0.01166 -0.01166 -0.01166 -0.09254 25 6S -0.01603 -0.01191 -0.01191 -0.01191 -0.13600 26 7PX -0.00001 -0.00001 0.00000 -0.00001 -0.00013 27 7PY -0.00001 0.00000 -0.00001 -0.00001 -0.00013 28 7PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00013 29 8PX 0.00003 0.00003 0.00001 0.00003 0.00024 30 8PY 0.00003 0.00001 0.00003 0.00003 0.00024 31 8PZ 0.00003 0.00003 0.00003 0.00001 0.00024 32 9PX -0.00017 -0.00017 -0.00006 -0.00017 -0.00146 33 9PY -0.00017 -0.00006 -0.00017 -0.00017 -0.00146 34 9PZ -0.00017 -0.00017 -0.00017 -0.00006 -0.00146 35 10PX 0.00073 0.00043 0.00004 0.00043 0.00621 36 10PY 0.00073 0.00004 0.00043 0.00043 0.00621 37 10PZ 0.00073 0.00043 0.00043 0.00004 0.00621 38 11XX 0.02174 0.02078 0.02077 0.02078 0.18589 39 11YY 0.02174 0.02077 0.02078 0.02078 0.18589 40 11ZZ 0.02174 0.02078 0.02078 0.02077 0.18589 41 11XY 0.00000 0.00001 0.00001 0.00000 0.00004 42 11XZ 0.00000 0.00000 0.00001 0.00001 0.00004 43 11YZ 0.00000 0.00001 0.00000 0.00001 0.00004 44 12XX 0.00673 0.00579 0.00588 0.00579 0.05689 45 12YY 0.00673 0.00588 0.00579 0.00579 0.05689 46 12ZZ 0.00673 0.00579 0.00579 0.00588 0.05689 47 12XY -0.00005 -0.00002 -0.00002 0.00002 -0.00044 48 12XZ -0.00005 0.00002 -0.00002 -0.00002 -0.00044 49 12YZ -0.00005 -0.00002 0.00002 -0.00002 -0.00044 50 3 Br 1S 0.49747 -0.49742 -0.49742 0.49742 -0.21043 51 2S 0.01640 -0.01614 -0.01614 0.01614 0.58527 52 3S -0.02247 0.02164 0.02164 -0.02164 -0.14534 53 4S -0.02271 0.02177 0.02177 -0.02177 -0.20440 54 5S -0.01100 0.01166 0.01166 -0.01166 -0.09254 55 6S -0.01603 0.01191 0.01191 -0.01191 -0.13600 56 7PX 0.00001 -0.00001 0.00000 0.00001 0.00013 57 7PY 0.00001 0.00000 -0.00001 0.00001 0.00013 58 7PZ -0.00001 0.00001 0.00001 0.00000 -0.00013 59 8PX -0.00003 0.00003 0.00001 -0.00003 -0.00024 60 8PY -0.00003 0.00001 0.00003 -0.00003 -0.00024 61 8PZ 0.00003 -0.00003 -0.00003 0.00001 0.00024 62 9PX 0.00017 -0.00017 -0.00006 0.00017 0.00146 63 9PY 0.00017 -0.00006 -0.00017 0.00017 0.00146 64 9PZ -0.00017 0.00017 0.00017 -0.00006 -0.00146 65 10PX -0.00073 0.00043 0.00004 -0.00043 -0.00621 66 10PY -0.00073 0.00004 0.00043 -0.00043 -0.00621 67 10PZ 0.00073 -0.00043 -0.00043 0.00004 0.00621 68 11XX 0.02174 -0.02078 -0.02077 0.02078 0.18589 69 11YY 0.02174 -0.02077 -0.02078 0.02078 0.18589 70 11ZZ 0.02174 -0.02078 -0.02078 0.02077 0.18589 71 11XY 0.00000 -0.00001 -0.00001 0.00000 0.00004 72 11XZ 0.00000 0.00000 0.00001 -0.00001 -0.00004 73 11YZ 0.00000 0.00001 0.00000 -0.00001 -0.00004 74 12XX 0.00673 -0.00579 -0.00588 0.00579 0.05689 75 12YY 0.00673 -0.00588 -0.00579 0.00579 0.05689 76 12ZZ 0.00673 -0.00579 -0.00579 0.00588 0.05689 77 12XY -0.00005 0.00002 0.00002 0.00002 -0.00044 78 12XZ 0.00005 0.00002 -0.00002 0.00002 0.00044 79 12YZ 0.00005 -0.00002 0.00002 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115 111 2S 4.74416 112 3S -1.87674 2.00027 113 4S -1.78886 2.62121 4.45373 114 5S -0.09184 0.04329 -0.01000 0.97644 115 6S -0.07160 0.08612 0.17833 0.55861 0.63792 116 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 11XX 0.58897 -0.72428 -1.22354 -0.09078 -0.10559 129 11YY 0.58897 -0.72428 -1.22354 -0.09078 -0.10559 130 11ZZ 0.58897 -0.72428 -1.22354 -0.09078 -0.10559 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00176 -0.00992 -0.05119 -0.01830 -0.07674 135 12YY 0.00176 -0.00992 -0.05119 -0.01830 -0.07674 136 12ZZ 0.00176 -0.00992 -0.05119 -0.01830 -0.07674 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 7PX 2.30370 117 7PY 0.00000 2.30370 118 7PZ 0.00000 0.00000 2.30370 119 8PX -0.30912 0.00000 0.00000 2.45753 120 8PY 0.00000 -0.30912 0.00000 0.00000 2.45753 121 8PZ 0.00000 0.00000 -0.30912 0.00000 0.00000 122 9PX 0.00167 0.00000 0.00000 -0.11541 0.00000 123 9PY 0.00000 0.00167 0.00000 0.00000 -0.11541 124 9PZ 0.00000 0.00000 0.00167 0.00000 0.00000 125 10PX 0.00085 0.00000 0.00000 -0.03710 0.00000 126 10PY 0.00000 0.00085 0.00000 0.00000 -0.03710 127 10PZ 0.00000 0.00000 0.00085 0.00000 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 8PZ 2.45753 122 9PX 0.00000 0.65831 123 9PY 0.00000 0.00000 0.65831 124 9PZ -0.11541 0.00000 0.00000 0.65831 125 10PX 0.00000 0.36671 0.00000 0.00000 0.47639 126 10PY 0.00000 0.00000 0.36671 0.00000 0.00000 127 10PZ -0.03710 0.00000 0.00000 0.36671 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 10PY 0.47639 127 10PZ 0.00000 0.47639 128 11XX 0.00000 0.00000 2.70781 129 11YY 0.00000 0.00000 -0.08850 2.70781 130 11ZZ 0.00000 0.00000 -0.08850 -0.08850 2.70781 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.05343 0.01358 0.01358 135 12YY 0.00000 0.00000 0.01358 0.05343 0.01358 136 12ZZ 0.00000 0.00000 0.01358 0.01358 0.05343 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 11XY 1.98216 132 11XZ 0.00000 1.98216 133 11YZ 0.00000 0.00000 1.98216 134 12XX 0.00000 0.00000 0.00000 0.07838 135 12YY 0.00000 0.00000 0.00000 0.02533 0.07838 136 12ZZ 0.00000 0.00000 0.00000 0.02533 0.02533 137 12XY 0.00852 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00852 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00852 0.00000 0.00000 136 137 138 139 136 12ZZ 0.07838 137 12XY 0.00000 0.00194 138 12XZ 0.00000 0.00000 0.00194 139 12YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Al 1S 1.99885 2 2S 1.99006 3 2PX 1.98768 4 2PY 1.98768 5 2PZ 1.98768 6 3S 0.85867 7 3PX 0.39668 8 3PY 0.39668 9 3PZ 0.39668 10 4S 0.04246 11 4PX 0.12957 12 4PY 0.12957 13 4PZ 0.12957 14 5XX -0.00228 15 5YY -0.00228 16 5ZZ -0.00228 17 5XY 0.06816 18 5XZ 0.06816 19 5YZ 0.06816 20 2 Br 1S 2.00279 21 2S 2.18889 22 3S 0.73467 23 4S 1.66611 24 5S 1.17312 25 6S 0.76359 26 7PX 1.99714 27 7PY 1.99714 28 7PZ 1.99714 29 8PX 1.99329 30 8PY 1.99329 31 8PZ 1.99329 32 9PX 0.95366 33 9PY 0.95366 34 9PZ 0.95366 35 10PX 0.85887 36 10PY 0.85887 37 10PZ 0.85887 38 11XX 1.05552 39 11YY 1.05552 40 11ZZ 1.05552 41 11XY 1.99054 42 11XZ 1.99054 43 11YZ 1.99054 44 12XX 0.07545 45 12YY 0.07545 46 12ZZ 0.07545 47 12XY 0.01335 48 12XZ 0.01335 49 12YZ 0.01335 50 3 Br 1S 2.00279 51 2S 2.18889 52 3S 0.73467 53 4S 1.66611 54 5S 1.17312 55 6S 0.76359 56 7PX 1.99714 57 7PY 1.99714 58 7PZ 1.99714 59 8PX 1.99329 60 8PY 1.99329 61 8PZ 1.99329 62 9PX 0.95366 63 9PY 0.95366 64 9PZ 0.95366 65 10PX 0.85887 66 10PY 0.85887 67 10PZ 0.85887 68 11XX 1.05552 69 11YY 1.05552 70 11ZZ 1.05552 71 11XY 1.99054 72 11XZ 1.99054 73 11YZ 1.99054 74 12XX 0.07545 75 12YY 0.07545 76 12ZZ 0.07545 77 12XY 0.01335 78 12XZ 0.01335 79 12YZ 0.01335 80 4 Br 1S 2.00279 81 2S 2.18889 82 3S 0.73467 83 4S 1.66611 84 5S 1.17312 85 6S 0.76359 86 7PX 1.99714 87 7PY 1.99714 88 7PZ 1.99714 89 8PX 1.99329 90 8PY 1.99329 91 8PZ 1.99329 92 9PX 0.95366 93 9PY 0.95366 94 9PZ 0.95366 95 10PX 0.85887 96 10PY 0.85887 97 10PZ 0.85887 98 11XX 1.05552 99 11YY 1.05552 100 11ZZ 1.05552 101 11XY 1.99054 102 11XZ 1.99054 103 11YZ 1.99054 104 12XX 0.07545 105 12YY 0.07545 106 12ZZ 0.07545 107 12XY 0.01335 108 12XZ 0.01335 109 12YZ 0.01335 110 5 Br 1S 2.00279 111 2S 2.18889 112 3S 0.73467 113 4S 1.66611 114 5S 1.17312 115 6S 0.76359 116 7PX 1.99714 117 7PY 1.99714 118 7PZ 1.99714 119 8PX 1.99329 120 8PY 1.99329 121 8PZ 1.99329 122 9PX 0.95366 123 9PY 0.95366 124 9PZ 0.95366 125 10PX 0.85887 126 10PY 0.85887 127 10PZ 0.85887 128 11XX 1.05552 129 11YY 1.05552 130 11ZZ 1.05552 131 11XY 1.99054 132 11XZ 1.99054 133 11YZ 1.99054 134 12XX 0.07545 135 12YY 0.07545 136 12ZZ 0.07545 137 12XY 0.01335 138 12XZ 0.01335 139 12YZ 0.01335 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.200270 0.357301 0.357301 0.357301 0.357301 2 Br 0.357301 35.061551 -0.025407 -0.025407 -0.025407 3 Br 0.357301 -0.025407 35.061551 -0.025407 -0.025407 4 Br 0.357301 -0.025407 -0.025407 35.061551 -0.025407 5 Br 0.357301 -0.025407 -0.025407 -0.025407 35.061551 Mulliken charges: 1 1 Al 0.370526 2 Br -0.342632 3 Br -0.342632 4 Br -0.342632 5 Br -0.342632 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.370526 2 Br -0.342632 3 Br -0.342632 4 Br -0.342632 5 Br -0.342632 Electronic spatial extent (au): = 2925.7631 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9295 YY= -98.9295 ZZ= -98.9295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -10.0196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.0684 YYYY= -949.0684 ZZZZ= -949.0684 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -318.9620 XXZZ= -318.9620 YYZZ= -318.9620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.437981153336D+03 E-N=-2.801605834466D+04 KE= 1.046526365868D+04 Symmetry A KE= 2.735299981872D+03 Symmetry B1 KE= 2.576654558935D+03 Symmetry B2 KE= 2.576654558935D+03 Symmetry B3 KE= 2.576654558935D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.741043 583.748203 2 (T2)--O -482.740811 583.682157 3 (T2)--O -482.740811 583.682157 4 (T2)--O -482.740811 583.682157 5 (A1)--O -61.705154 119.385675 6 (T2)--O -61.702962 119.508308 7 (T2)--O -61.702962 119.508308 8 (T2)--O -61.702962 119.508308 9 (T2)--O -56.220829 117.129387 10 (T2)--O -56.220829 117.129387 11 (T2)--O -56.220829 117.129387 12 (A1)--O -56.220666 117.135698 13 (T2)--O -56.219407 117.135678 14 (T2)--O -56.219407 117.135678 15 (T2)--O -56.219407 117.135678 16 (T1)--O -56.219236 117.142498 17 (T1)--O -56.219236 117.142498 18 (T1)--O -56.219236 117.142498 19 (E)--O -56.218981 117.152617 20 (E)--O -56.218981 117.152617 21 (A1)--O -55.969426 79.151413 22 (A1)--O -8.413644 27.587922 23 (T2)--O -8.412992 27.606294 24 (T2)--O -8.412992 27.606294 25 (T2)--O -8.412992 27.606294 26 (T2)--O -6.361705 26.132025 27 (T2)--O -6.361705 26.132025 28 (T2)--O -6.361705 26.132025 29 (A1)--O -6.361691 26.135335 30 (T2)--O -6.356035 26.142123 31 (T2)--O -6.356035 26.142123 32 (T2)--O -6.356035 26.142123 33 (T1)--O -6.356025 26.145101 34 (T1)--O -6.356025 26.145101 35 (T1)--O -6.356025 26.145101 36 (E)--O -6.356007 26.149847 37 (E)--O -6.356007 26.149847 38 (A1)--O -4.044735 10.776568 39 (T2)--O -2.598235 9.812452 40 (T2)--O -2.598235 9.812452 41 (T2)--O -2.598235 9.812452 42 (A1)--O -2.478275 21.385649 43 (T2)--O -2.478268 21.385768 44 (T2)--O -2.478268 21.385768 45 (T2)--O -2.478268 21.385768 46 (T2)--O -2.476569 21.393402 47 (T2)--O -2.476569 21.393402 48 (T2)--O -2.476569 21.393402 49 (T1)--O -2.476568 21.396058 50 (T1)--O -2.476568 21.396058 51 (T1)--O -2.476568 21.396058 52 (E)--O -2.476564 21.395268 53 (E)--O -2.476564 21.395268 54 (T1)--O -2.472032 21.402052 55 (T1)--O -2.472032 21.402052 56 (T1)--O -2.472032 21.402052 57 (E)--O -2.472031 21.402144 58 (E)--O -2.472031 21.402144 59 (T2)--O -2.472030 21.402010 60 (T2)--O -2.472030 21.402010 61 (T2)--O -2.472030 21.402010 62 (A1)--O -0.608941 3.514764 63 (T2)--O -0.589394 3.834583 64 (T2)--O -0.589394 3.834583 65 (T2)--O -0.589394 3.834583 66 (A1)--O -0.275875 2.172973 67 (T2)--O -0.198030 2.216629 68 (T2)--O -0.198030 2.216629 69 (T2)--O -0.198030 2.216629 70 (E)--O -0.151182 2.228020 71 (E)--O -0.151182 2.228020 72 (T2)--O -0.144117 2.354178 73 (T2)--O -0.144117 2.354178 74 (T2)--O -0.144117 2.354178 75 (T1)--O -0.124526 2.506577 76 (T1)--O -0.124526 2.506577 77 (T1)--O -0.124526 2.506577 78 (A1)--V 0.152017 2.721424 79 (T2)--V 0.205822 1.480856 80 (T2)--V 0.205822 1.480856 81 (T2)--V 0.205822 1.480856 82 (A1)--V 0.238058 0.930516 83 (T2)--V 0.312179 1.382107 84 (T2)--V 0.312179 1.382107 85 (T2)--V 0.312179 1.382107 86 (E)--V 0.438890 1.659800 87 (E)--V 0.438890 1.659800 88 (T2)--V 0.466993 1.968953 89 (T2)--V 0.466993 1.968953 90 (T2)--V 0.466993 1.968953 91 (T2)--V 0.548927 1.694005 92 (T2)--V 0.548927 1.694005 93 (T2)--V 0.548927 1.694005 94 (A1)--V 0.580400 2.988356 95 (T1)--V 0.604133 2.272574 96 (T1)--V 0.604133 2.272574 97 (T1)--V 0.604133 2.272574 98 (E)--V 0.605231 2.611487 99 (E)--V 0.605231 2.611487 100 (T2)--V 0.614940 2.320622 101 (T2)--V 0.614940 2.320622 102 (T2)--V 0.614940 2.320622 103 (T1)--V 0.629709 2.144250 104 (T1)--V 0.629709 2.144250 105 (T1)--V 0.629709 2.144250 106 (E)--V 0.658525 2.859651 107 (E)--V 0.658525 2.859651 108 (A1)--V 0.693141 1.986371 109 (T2)--V 0.697362 2.806559 110 (T2)--V 0.697362 2.806559 111 (T2)--V 0.697362 2.806559 112 (T1)--V 0.762249 3.390686 113 (T1)--V 0.762249 3.390686 114 (T1)--V 0.762249 3.390686 115 (T2)--V 0.837298 3.697585 116 (T2)--V 0.837298 3.697585 117 (T2)--V 0.837298 3.697585 118 (T2)--V 0.915302 2.874684 119 (T2)--V 0.915302 2.874684 120 (T2)--V 0.915302 2.874684 121 (E)--V 0.933633 2.092374 122 (E)--V 0.933633 2.092374 123 (A1)--V 1.005059 3.050927 124 (T2)--V 1.182641 2.892619 125 (T2)--V 1.182641 2.892619 126 (T2)--V 1.182641 2.892619 127 (T2)--V 1.814045 6.582802 128 (T2)--V 1.814045 6.582802 129 (T2)--V 1.814045 6.582802 130 (A1)--V 1.885213 6.730379 131 (A1)--V 2.214477 6.133614 132 (T2)--V 8.873640 33.596486 133 (T2)--V 8.873640 33.596486 134 (T2)--V 8.873640 33.596486 135 (A1)--V 8.994090 33.988797 136 (T2)--V 74.949961 343.710828 137 (T2)--V 74.949961 343.710828 138 (T2)--V 74.949961 343.710828 139 (A1)--V 77.594711 354.053608 Total kinetic energy from orbitals= 1.046526365868D+04 ******************************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: GJS_Al Storage needed: 58783 in NPA, 77756 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.45128 2 Al 1 S Cor( 2S) 1.99994 -5.53130 3 Al 1 S Val( 3S) 0.68355 -0.04891 4 Al 1 S Ryd( 4S) 0.00274 0.26248 5 Al 1 S Ryd( 5S) 0.00000 2.19056 6 Al 1 px Cor( 2p) 1.99999 -2.59561 7 Al 1 px Val( 3p) 0.36586 0.11709 8 Al 1 px Ryd( 4p) 0.01170 0.32483 9 Al 1 py Cor( 2p) 1.99999 -2.59561 10 Al 1 py Val( 3p) 0.36586 0.11709 11 Al 1 py Ryd( 4p) 0.01170 0.32483 12 Al 1 pz Cor( 2p) 1.99999 -2.59561 13 Al 1 pz Val( 3p) 0.36586 0.11709 14 Al 1 pz Ryd( 4p) 0.01170 0.32483 15 Al 1 dxy Ryd( 3d) 0.01012 0.89458 16 Al 1 dxz Ryd( 3d) 0.01012 0.89458 17 Al 1 dyz Ryd( 3d) 0.01012 0.89458 18 Al 1 dx2y2 Ryd( 3d) 0.00693 0.71298 19 Al 1 dz2 Ryd( 3d) 0.00693 0.71298 20 Br 2 S Cor( 1S) 2.00000 -476.42277 21 Br 2 S Cor( 2S) 1.99993 -67.82919 22 Br 2 S Cor( 3S) 1.99982 -8.14556 23 Br 2 S Val( 4S) 1.88999 -0.96705 24 Br 2 S Ryd( 5S) 0.00065 1.02009 25 Br 2 S Ryd( 8S) 0.00004 34.74475 26 Br 2 S Ryd( 7S) 0.00000 26.67078 27 Br 2 S Ryd( 6S) 0.00000 24.11979 28 Br 2 px Cor( 2p) 1.99999 -55.28402 29 Br 2 px Cor( 3p) 1.99996 -7.28657 30 Br 2 px Val( 4p) 1.87853 -0.14663 31 Br 2 px Ryd( 5p) 0.00031 0.84643 32 Br 2 py Cor( 2p) 1.99999 -55.28402 33 Br 2 py Cor( 3p) 1.99996 -7.28657 34 Br 2 py Val( 4p) 1.87853 -0.14663 35 Br 2 py Ryd( 5p) 0.00031 0.84643 36 Br 2 pz Cor( 2p) 1.99999 -55.28402 37 Br 2 pz Cor( 3p) 1.99996 -7.28657 38 Br 2 pz Val( 4p) 1.87853 -0.14663 39 Br 2 pz Ryd( 5p) 0.00031 0.84643 40 Br 2 dxy Cor( 3d) 1.99998 -2.47509 41 Br 2 dxy Ryd( 4d) 0.00180 0.72190 42 Br 2 dxz Cor( 3d) 1.99998 -2.47509 43 Br 2 dxz Ryd( 4d) 0.00180 0.72190 44 Br 2 dyz Cor( 3d) 1.99998 -2.47509 45 Br 2 dyz Ryd( 4d) 0.00180 0.72190 46 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47504 47 Br 2 dx2y2 Ryd( 4d) 0.00104 0.66270 48 Br 2 dz2 Cor( 3d) 1.99999 -2.47504 49 Br 2 dz2 Ryd( 4d) 0.00104 0.66270 50 Br 3 S Cor( 1S) 2.00000 -476.42277 51 Br 3 S Cor( 2S) 1.99993 -67.82919 52 Br 3 S Cor( 3S) 1.99982 -8.14556 53 Br 3 S Val( 4S) 1.88999 -0.96705 54 Br 3 S Ryd( 5S) 0.00065 1.02009 55 Br 3 S Ryd( 8S) 0.00004 34.74475 56 Br 3 S Ryd( 7S) 0.00000 26.67078 57 Br 3 S Ryd( 6S) 0.00000 24.11980 58 Br 3 px Cor( 2p) 1.99999 -55.28402 59 Br 3 px Cor( 3p) 1.99996 -7.28657 60 Br 3 px Val( 4p) 1.87853 -0.14663 61 Br 3 px Ryd( 5p) 0.00031 0.84643 62 Br 3 py Cor( 2p) 1.99999 -55.28402 63 Br 3 py Cor( 3p) 1.99996 -7.28657 64 Br 3 py Val( 4p) 1.87853 -0.14663 65 Br 3 py Ryd( 5p) 0.00031 0.84643 66 Br 3 pz Cor( 2p) 1.99999 -55.28402 67 Br 3 pz Cor( 3p) 1.99996 -7.28657 68 Br 3 pz Val( 4p) 1.87853 -0.14663 69 Br 3 pz Ryd( 5p) 0.00031 0.84643 70 Br 3 dxy Cor( 3d) 1.99998 -2.47509 71 Br 3 dxy Ryd( 4d) 0.00180 0.72190 72 Br 3 dxz Cor( 3d) 1.99998 -2.47509 73 Br 3 dxz Ryd( 4d) 0.00180 0.72190 74 Br 3 dyz Cor( 3d) 1.99998 -2.47509 75 Br 3 dyz Ryd( 4d) 0.00180 0.72190 76 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47504 77 Br 3 dx2y2 Ryd( 4d) 0.00104 0.66270 78 Br 3 dz2 Cor( 3d) 1.99999 -2.47504 79 Br 3 dz2 Ryd( 4d) 0.00104 0.66270 80 Br 4 S Cor( 1S) 2.00000 -476.42277 81 Br 4 S Cor( 2S) 1.99993 -67.82919 82 Br 4 S Cor( 3S) 1.99982 -8.14556 83 Br 4 S Val( 4S) 1.88999 -0.96705 84 Br 4 S Ryd( 5S) 0.00065 1.02009 85 Br 4 S Ryd( 8S) 0.00004 34.74475 86 Br 4 S Ryd( 7S) 0.00000 26.67077 87 Br 4 S Ryd( 6S) 0.00000 24.11980 88 Br 4 px Cor( 2p) 1.99999 -55.28402 89 Br 4 px Cor( 3p) 1.99996 -7.28657 90 Br 4 px Val( 4p) 1.87853 -0.14663 91 Br 4 px Ryd( 5p) 0.00031 0.84643 92 Br 4 py Cor( 2p) 1.99999 -55.28402 93 Br 4 py Cor( 3p) 1.99996 -7.28657 94 Br 4 py Val( 4p) 1.87853 -0.14663 95 Br 4 py Ryd( 5p) 0.00031 0.84643 96 Br 4 pz Cor( 2p) 1.99999 -55.28402 97 Br 4 pz Cor( 3p) 1.99996 -7.28657 98 Br 4 pz Val( 4p) 1.87853 -0.14663 99 Br 4 pz Ryd( 5p) 0.00031 0.84643 100 Br 4 dxy Cor( 3d) 1.99998 -2.47509 101 Br 4 dxy Ryd( 4d) 0.00180 0.72190 102 Br 4 dxz Cor( 3d) 1.99998 -2.47509 103 Br 4 dxz Ryd( 4d) 0.00180 0.72190 104 Br 4 dyz Cor( 3d) 1.99998 -2.47509 105 Br 4 dyz Ryd( 4d) 0.00180 0.72190 106 Br 4 dx2y2 Cor( 3d) 1.99999 -2.47504 107 Br 4 dx2y2 Ryd( 4d) 0.00104 0.66270 108 Br 4 dz2 Cor( 3d) 1.99999 -2.47504 109 Br 4 dz2 Ryd( 4d) 0.00104 0.66270 110 Br 5 S Cor( 1S) 2.00000 -476.42277 111 Br 5 S Cor( 2S) 1.99993 -67.82919 112 Br 5 S Cor( 3S) 1.99982 -8.14556 113 Br 5 S Val( 4S) 1.88999 -0.96705 114 Br 5 S Ryd( 5S) 0.00065 1.02009 115 Br 5 S Ryd( 8S) 0.00004 34.74475 116 Br 5 S Ryd( 7S) 0.00000 26.67077 117 Br 5 S Ryd( 6S) 0.00000 24.11981 118 Br 5 px Cor( 2p) 1.99999 -55.28402 119 Br 5 px Cor( 3p) 1.99996 -7.28657 120 Br 5 px Val( 4p) 1.87853 -0.14663 121 Br 5 px Ryd( 5p) 0.00031 0.84643 122 Br 5 py Cor( 2p) 1.99999 -55.28402 123 Br 5 py Cor( 3p) 1.99996 -7.28657 124 Br 5 py Val( 4p) 1.87853 -0.14663 125 Br 5 py Ryd( 5p) 0.00031 0.84643 126 Br 5 pz Cor( 2p) 1.99999 -55.28402 127 Br 5 pz Cor( 3p) 1.99996 -7.28657 128 Br 5 pz Val( 4p) 1.87853 -0.14663 129 Br 5 pz Ryd( 5p) 0.00031 0.84643 130 Br 5 dxy Cor( 3d) 1.99998 -2.47509 131 Br 5 dxy Ryd( 4d) 0.00180 0.72190 132 Br 5 dxz Cor( 3d) 1.99998 -2.47509 133 Br 5 dxz Ryd( 4d) 0.00180 0.72190 134 Br 5 dyz Cor( 3d) 1.99998 -2.47509 135 Br 5 dyz Ryd( 4d) 0.00180 0.72190 136 Br 5 dx2y2 Cor( 3d) 1.99999 -2.47504 137 Br 5 dx2y2 Ryd( 4d) 0.00104 0.66270 138 Br 5 dz2 Cor( 3d) 1.99999 -2.47504 139 Br 5 dz2 Ryd( 4d) 0.00104 0.66270 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.13689 9.99991 1.78113 0.08208 11.86311 Br 2 -0.53422 27.99955 7.52556 0.00911 35.53422 Br 3 -0.53422 27.99955 7.52556 0.00911 35.53422 Br 4 -0.53422 27.99955 7.52556 0.00911 35.53422 Br 5 -0.53422 27.99955 7.52556 0.00911 35.53422 ======================================================================= * Total * -1.00000 121.99812 31.88338 0.11851 154.00000 Natural Population -------------------------------------------------------- Core 121.99812 ( 99.9985% of 122) Valence 31.88338 ( 99.6356% of 32) Natural Minimal Basis 153.88149 ( 99.9230% of 154) Natural Rydberg Basis 0.11851 ( 0.0770% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.68)3p( 1.10)3d( 0.04)4p( 0.04) Br 2 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 3 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 4 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 5 [core]4S( 1.89)4p( 5.64)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) 1.90 153.40905 0.59095 61 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 121.99811 ( 99.998% of 122) Valence Lewis 31.41094 ( 98.159% of 32) ================== ============================ Total Lewis 153.40905 ( 99.616% of 154) ----------------------------------------------------- Valence non-Lewis 0.48286 ( 0.314% of 154) Rydberg non-Lewis 0.10809 ( 0.070% of 154) ================== ============================ Total non-Lewis 0.59095 ( 0.384% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97609) BD ( 1)Al 1 -Br 2 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0808 0.0808 0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 2 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 2. (1.97609) BD ( 1)Al 1 -Br 3 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0808 -0.0808 -0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 3. (1.97609) BD ( 1)Al 1 -Br 4 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 -0.0808 0.0808 -0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 4 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 4. (1.97609) BD ( 1)Al 1 -Br 5 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 -0.0808 -0.0808 0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 5 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 5. (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 6. (1.99994) CR ( 2)Al 1 s(100.00%) 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 7. (1.99999) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 8. (1.99999) 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 9. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99982) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99996) CR ( 5)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 6)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99996) CR ( 7)Br 2 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 0.0001 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 17. (1.99999) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99996) CR ( 9)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99998) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 0.0000 0.0000 23. (1.99999) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 24. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99982) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99996) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 29. (1.99999) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99996) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 31. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99996) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99998) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99998) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 0.0000 0.0000 37. (1.99999) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 38. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99993) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99982) CR ( 3)Br 4 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99996) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 43. (1.99999) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99996) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 45. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99996) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99998) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99998) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99998) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99999) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 0.0000 0.0000 51. (1.99999) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 52. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99993) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99982) CR ( 3)Br 5 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99996) CR ( 5)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR ( 6)Br 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 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 58. (1.99996) CR ( 7)Br 5 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 0.0001 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 59. (1.99999) CR ( 8)Br 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 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 60. (1.99996) CR ( 9)Br 5 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99998) CR (10)Br 5 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99998) CR (11)Br 5 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99998) CR (12)Br 5 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 0.0000 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 64. (1.99999) CR (13)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 65. (1.99999) CR (14)Br 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 66. (1.98431) LP ( 1)Br 2 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.3085 0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0056 0.0000 -0.0056 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0000 67. (1.94616) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0001 -0.0001 0.0094 0.0001 -0.0095 -0.0002 0.0216 0.0000 -0.0003 68. (1.94616) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3987 0.0024 0.0000 0.0000 -0.4174 0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 -0.0056 0.0000 -0.0053 0.0000 -0.0003 0.0002 -0.0216 69. (1.98431) LP ( 1)Br 3 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 -0.0001 -0.3085 -0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0056 0.0000 0.0056 0.0000 0.0056 0.0000 0.0000 0.0000 0.0000 70. (1.94616) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 -0.0108 0.0001 0.0000 -0.0001 -0.0001 0.0094 0.0001 -0.0095 0.0002 -0.0216 0.0000 0.0003 71. (1.94616) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3987 -0.0024 0.0000 0.0000 0.4174 -0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 0.0056 0.0000 0.0053 0.0000 -0.0003 0.0002 -0.0216 72. (1.98431) LP ( 1)Br 4 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0056 0.0000 -0.0056 0.0000 0.0056 0.0000 0.0000 0.0000 0.0000 73. (1.94616) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 -0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 -0.0108 0.0001 0.0000 -0.0001 -0.0001 0.0094 -0.0001 0.0095 -0.0002 0.0216 0.0000 -0.0003 74. (1.94616) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3987 0.0024 0.0000 0.0000 0.4174 -0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 0.0056 0.0000 -0.0053 0.0000 0.0003 -0.0002 0.0216 75. (1.98431) LP ( 1)Br 5 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0056 0.0000 0.0056 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0000 76. (1.94616) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 -0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0001 -0.0001 0.0094 -0.0001 0.0095 0.0002 -0.0216 0.0000 0.0003 77. (1.94616) LP ( 3)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3987 -0.0024 0.0000 0.0000 -0.4174 0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 -0.0056 0.0000 0.0053 0.0000 0.0003 -0.0002 0.0216 78. (0.02584) RY*( 1)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6674 0.0000 0.0000 79. (0.02584) RY*( 2)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7227 0.0000 0.0000 0.0000 0.0000 0.6674 0.0000 0.0000 0.0000 80. (0.02584) RY*( 3)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7227 0.6674 0.0000 0.0000 0.0000 0.0000 81. (0.00693) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 82. (0.00693) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 83. (0.00278) RY*( 6)Al 1 s(100.00%) 0.0000 0.0000 -0.0078 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 84. (0.00208) RY*( 7)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.6846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7269 0.0000 0.0000 85. (0.00208) RY*( 8)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.6846 0.7269 0.0000 0.0000 0.0000 0.0000 86. (0.00208) RY*( 9)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.6846 0.0000 0.0000 0.0000 0.0000 0.7269 0.0000 0.0000 0.0000 87. (0.00000) RY*(10)Al 1 s(100.00%) 88. (0.00078) RY*( 1)Br 2 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.1506 0.0000 0.1506 0.0000 0.1506 0.0000 0.0000 0.0000 0.0000 89. (0.00037) RY*( 2)Br 2 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 0.0160 0.2412 0.0000 -0.5701 0.0000 0.5875 0.0000 -0.0174 0.0000 0.2388 0.0000 0.3899 90. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 0.0089 0.1350 0.0000 0.0000 0.0098 0.1478 0.0000 -0.3492 0.0000 -0.3191 0.0000 0.6683 0.0000 -0.3899 0.0000 0.2388 91. (0.00015) RY*( 4)Br 2 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.3816 0.0000 0.3816 0.0000 0.3816 0.0000 0.0000 0.0000 0.0000 92. (0.00011) RY*( 5)Br 2 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.4967 0.0000 0.0000 -0.0069 0.5013 0.0000 0.0000 0.0001 -0.0046 0.0000 0.0006 0.0000 -0.0666 0.0000 0.0660 0.0000 0.7022 0.0000 0.0056 93. (0.00011) RY*( 6)Br 2 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.2921 0.0000 0.0000 -0.0039 0.2841 0.0000 0.0000 0.0079 -0.5762 0.0000 0.0766 0.0000 -0.0377 0.0000 -0.0388 0.0000 -0.0056 0.0000 0.7022 94. (0.00001) RY*( 7)Br 2 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 95. (0.00001) RY*( 8)Br 2 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 96. (0.00000) RY*( 9)Br 2 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 97. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 98. (0.00001) RY*(11)Br 2 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 99. (0.00001) RY*(12)Br 2 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 100. (0.00078) RY*( 1)Br 3 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.1506 0.0000 -0.1506 0.0000 -0.1506 0.0000 0.0000 0.0000 0.0000 101. (0.00037) RY*( 2)Br 3 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 -0.0160 -0.2412 0.0000 0.5701 0.0000 0.5875 0.0000 -0.0174 0.0000 -0.2388 0.0000 -0.3899 102. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 0.0089 0.1350 0.0000 0.0000 -0.0098 -0.1478 0.0000 0.3492 0.0000 -0.3191 0.0000 0.6683 0.0000 0.3899 0.0000 -0.2388 103. (0.00015) RY*( 4)Br 3 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.3816 0.0000 -0.3816 0.0000 -0.3816 0.0000 0.0000 0.0000 0.0000 104. (0.00011) RY*( 5)Br 3 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.4967 0.0000 0.0000 0.0069 -0.5013 0.0000 0.0000 0.0001 -0.0046 0.0000 0.0006 0.0000 0.0666 0.0000 -0.0660 0.0000 0.7022 0.0000 0.0056 105. (0.00011) RY*( 6)Br 3 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.2921 0.0000 0.0000 0.0039 -0.2841 0.0000 0.0000 0.0079 -0.5762 0.0000 0.0766 0.0000 0.0377 0.0000 0.0388 0.0000 -0.0056 0.0000 0.7022 106. (0.00001) RY*( 7)Br 3 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 107. (0.00001) RY*( 8)Br 3 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 108. (0.00000) RY*( 9)Br 3 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 109. (0.00000) RY*(10)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 110. (0.00001) RY*(11)Br 3 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 111. (0.00001) RY*(12)Br 3 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 112. (0.00078) RY*( 1)Br 4 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 -0.1506 0.0000 0.1506 0.0000 -0.1506 0.0000 0.0000 0.0000 0.0000 113. (0.00037) RY*( 2)Br 4 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 -0.0160 -0.2412 0.0000 0.5701 0.0000 0.5875 0.0000 0.0174 0.0000 0.2388 0.0000 0.3899 114. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 -0.0089 -0.1350 0.0000 0.0000 0.0098 0.1478 0.0000 -0.3492 0.0000 0.3191 0.0000 0.6683 0.0000 0.3899 0.0000 -0.2388 115. (0.00015) RY*( 4)Br 4 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 -0.3816 0.0000 0.3816 0.0000 -0.3816 0.0000 0.0000 0.0000 0.0000 116. (0.00011) RY*( 5)Br 4 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.4967 0.0000 0.0000 -0.0069 0.5013 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.0006 0.0000 -0.0666 0.0000 -0.0660 0.0000 0.7022 0.0000 0.0056 117. (0.00011) RY*( 6)Br 4 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.2921 0.0000 0.0000 -0.0039 0.2841 0.0000 0.0000 -0.0079 0.5762 0.0000 -0.0766 0.0000 -0.0377 0.0000 0.0388 0.0000 -0.0056 0.0000 0.7022 118. (0.00001) RY*( 7)Br 4 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 119. (0.00001) RY*( 8)Br 4 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 120. (0.00000) RY*( 9)Br 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 121. (0.00000) RY*(10)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 122. (0.00001) RY*(11)Br 4 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 123. (0.00001) RY*(12)Br 4 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 124. (0.00078) RY*( 1)Br 5 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 -0.1506 0.0000 -0.1506 0.0000 0.1506 0.0000 0.0000 0.0000 0.0000 125. (0.00037) RY*( 2)Br 5 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 0.0160 0.2412 0.0000 -0.5701 0.0000 0.5875 0.0000 0.0174 0.0000 -0.2388 0.0000 -0.3899 126. (0.00037) RY*( 3)Br 5 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 -0.0089 -0.1350 0.0000 0.0000 -0.0098 -0.1478 0.0000 0.3492 0.0000 0.3191 0.0000 0.6683 0.0000 -0.3899 0.0000 0.2388 127. (0.00015) RY*( 4)Br 5 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 -0.3816 0.0000 -0.3816 0.0000 0.3816 0.0000 0.0000 0.0000 0.0000 128. (0.00011) RY*( 5)Br 5 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.4967 0.0000 0.0000 0.0069 -0.5013 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.0006 0.0000 0.0666 0.0000 0.0660 0.0000 0.7022 0.0000 0.0056 129. (0.00011) RY*( 6)Br 5 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.2921 0.0000 0.0000 0.0039 -0.2841 0.0000 0.0000 -0.0079 0.5762 0.0000 -0.0766 0.0000 0.0377 0.0000 -0.0388 0.0000 -0.0056 0.0000 0.7022 130. (0.00001) RY*( 7)Br 5 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 131. (0.00001) RY*( 8)Br 5 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 132. (0.00000) RY*( 9)Br 5 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 133. (0.00000) RY*(10)Br 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 134. (0.00001) RY*(11)Br 5 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 135. (0.00001) RY*(12)Br 5 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 136. (0.12072) BD*( 1)Al 1 -Br 2 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0808 0.0808 0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 2 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 137. (0.12072) BD*( 1)Al 1 -Br 3 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0808 -0.0808 -0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 138. (0.12072) BD*( 1)Al 1 -Br 4 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 -0.0808 0.0808 -0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 4 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 139. (0.12072) BD*( 1)Al 1 -Br 5 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 -0.0808 -0.0808 0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 5 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 66. LP ( 1)Br 2 -- -- 54.7 45.0 -- -- -- -- 67. LP ( 2)Br 2 -- -- 89.4 135.4 -- -- -- -- 68. LP ( 3)Br 2 -- -- 35.3 226.3 -- -- -- -- 69. LP ( 1)Br 3 -- -- 54.7 225.0 -- -- -- -- 70. LP ( 2)Br 3 -- -- 90.6 135.4 -- -- -- -- 71. LP ( 3)Br 3 -- -- 35.3 46.3 -- -- -- -- 72. LP ( 1)Br 4 -- -- 125.3 135.0 -- -- -- -- 73. LP ( 2)Br 4 -- -- 90.6 44.6 -- -- -- -- 74. LP ( 3)Br 4 -- -- 35.3 133.7 -- -- -- -- 75. LP ( 1)Br 5 -- -- 125.3 315.0 -- -- -- -- 76. LP ( 2)Br 5 -- -- 89.4 44.6 -- -- -- -- 77. LP ( 3)Br 5 -- -- 35.3 313.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 0.73 1.08 0.025 1. BD ( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.73 1.08 0.025 1. BD ( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 0.73 1.08 0.025 1. BD ( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 0.73 1.08 0.025 2. BD ( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 0.73 1.08 0.025 2. BD ( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 0.73 1.08 0.025 2. BD ( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 0.73 1.08 0.025 3. BD ( 1)Al 1 -Br 4 / 79. RY*( 2)Al 1 0.73 1.08 0.025 3. BD ( 1)Al 1 -Br 4 / 80. RY*( 3)Al 1 0.73 1.08 0.025 3. BD ( 1)Al 1 -Br 4 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 0.73 1.08 0.025 4. BD ( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 0.73 1.08 0.025 4. BD ( 1)Al 1 -Br 5 / 80. RY*( 3)Al 1 0.73 1.08 0.025 4. BD ( 1)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 11. CR ( 2)Br 2 / 78. RY*( 1)Al 1 1.19 68.41 0.256 11. CR ( 2)Br 2 / 79. RY*( 2)Al 1 1.19 68.41 0.256 11. CR ( 2)Br 2 / 80. RY*( 3)Al 1 1.19 68.41 0.256 11. CR ( 2)Br 2 / 83. RY*( 6)Al 1 0.91 68.09 0.223 25. CR ( 2)Br 3 / 78. RY*( 1)Al 1 1.19 68.41 0.256 25. CR ( 2)Br 3 / 79. RY*( 2)Al 1 1.19 68.41 0.256 25. CR ( 2)Br 3 / 80. RY*( 3)Al 1 1.19 68.41 0.256 25. CR ( 2)Br 3 / 83. RY*( 6)Al 1 0.91 68.09 0.223 39. CR ( 2)Br 4 / 78. RY*( 1)Al 1 1.19 68.41 0.256 39. CR ( 2)Br 4 / 79. RY*( 2)Al 1 1.19 68.41 0.256 39. CR ( 2)Br 4 / 80. RY*( 3)Al 1 1.19 68.41 0.256 39. CR ( 2)Br 4 / 83. RY*( 6)Al 1 0.91 68.09 0.223 53. CR ( 2)Br 5 / 78. RY*( 1)Al 1 1.19 68.41 0.256 53. CR ( 2)Br 5 / 79. RY*( 2)Al 1 1.19 68.41 0.256 53. CR ( 2)Br 5 / 80. RY*( 3)Al 1 1.19 68.41 0.256 53. CR ( 2)Br 5 / 83. RY*( 6)Al 1 0.91 68.09 0.223 66. LP ( 1)Br 2 / 78. RY*( 1)Al 1 1.74 1.33 0.043 66. LP ( 1)Br 2 / 79. RY*( 2)Al 1 1.74 1.33 0.043 66. LP ( 1)Br 2 / 80. RY*( 3)Al 1 1.74 1.33 0.043 66. LP ( 1)Br 2 / 83. RY*( 6)Al 1 0.69 1.02 0.024 67. LP ( 2)Br 2 / 81. RY*( 4)Al 1 0.79 0.85 0.023 67. LP ( 2)Br 2 /138. BD*( 1)Al 1 -Br 4 4.93 0.38 0.039 67. LP ( 2)Br 2 /139. BD*( 1)Al 1 -Br 5 5.08 0.38 0.040 68. LP ( 3)Br 2 / 82. RY*( 5)Al 1 0.79 0.85 0.023 68. LP ( 3)Br 2 /137. BD*( 1)Al 1 -Br 3 6.67 0.38 0.046 68. LP ( 3)Br 2 /138. BD*( 1)Al 1 -Br 4 1.75 0.38 0.023 68. LP ( 3)Br 2 /139. BD*( 1)Al 1 -Br 5 1.59 0.38 0.022 69. LP ( 1)Br 3 / 78. RY*( 1)Al 1 1.74 1.33 0.043 69. LP ( 1)Br 3 / 79. RY*( 2)Al 1 1.74 1.33 0.043 69. LP ( 1)Br 3 / 80. RY*( 3)Al 1 1.74 1.33 0.043 69. LP ( 1)Br 3 / 83. RY*( 6)Al 1 0.69 1.02 0.024 70. LP ( 2)Br 3 / 81. RY*( 4)Al 1 0.79 0.85 0.023 70. LP ( 2)Br 3 /138. BD*( 1)Al 1 -Br 4 5.08 0.38 0.040 70. LP ( 2)Br 3 /139. BD*( 1)Al 1 -Br 5 4.93 0.38 0.039 71. LP ( 3)Br 3 / 82. RY*( 5)Al 1 0.79 0.85 0.023 71. LP ( 3)Br 3 /136. BD*( 1)Al 1 -Br 2 6.67 0.38 0.046 71. LP ( 3)Br 3 /138. BD*( 1)Al 1 -Br 4 1.59 0.38 0.022 71. LP ( 3)Br 3 /139. BD*( 1)Al 1 -Br 5 1.75 0.38 0.023 72. LP ( 1)Br 4 / 78. RY*( 1)Al 1 1.74 1.33 0.043 72. LP ( 1)Br 4 / 79. RY*( 2)Al 1 1.74 1.33 0.043 72. LP ( 1)Br 4 / 80. RY*( 3)Al 1 1.74 1.33 0.043 72. LP ( 1)Br 4 / 83. RY*( 6)Al 1 0.69 1.02 0.024 73. LP ( 2)Br 4 / 81. RY*( 4)Al 1 0.79 0.85 0.023 73. LP ( 2)Br 4 /136. BD*( 1)Al 1 -Br 2 4.93 0.38 0.039 73. LP ( 2)Br 4 /137. BD*( 1)Al 1 -Br 3 5.08 0.38 0.040 74. LP ( 3)Br 4 / 82. RY*( 5)Al 1 0.79 0.85 0.023 74. LP ( 3)Br 4 /136. BD*( 1)Al 1 -Br 2 1.75 0.38 0.023 74. LP ( 3)Br 4 /137. BD*( 1)Al 1 -Br 3 1.59 0.38 0.022 74. LP ( 3)Br 4 /139. BD*( 1)Al 1 -Br 5 6.67 0.38 0.046 75. LP ( 1)Br 5 / 78. RY*( 1)Al 1 1.74 1.33 0.043 75. LP ( 1)Br 5 / 79. RY*( 2)Al 1 1.74 1.33 0.043 75. LP ( 1)Br 5 / 80. RY*( 3)Al 1 1.74 1.33 0.043 75. LP ( 1)Br 5 / 83. RY*( 6)Al 1 0.69 1.02 0.024 76. LP ( 2)Br 5 / 81. RY*( 4)Al 1 0.79 0.85 0.023 76. LP ( 2)Br 5 /136. BD*( 1)Al 1 -Br 2 5.08 0.38 0.040 76. LP ( 2)Br 5 /137. BD*( 1)Al 1 -Br 3 4.93 0.38 0.039 77. LP ( 3)Br 5 / 82. RY*( 5)Al 1 0.79 0.85 0.023 77. LP ( 3)Br 5 /136. BD*( 1)Al 1 -Br 2 1.59 0.38 0.022 77. LP ( 3)Br 5 /137. BD*( 1)Al 1 -Br 3 1.75 0.38 0.023 77. LP ( 3)Br 5 /138. BD*( 1)Al 1 -Br 4 6.67 0.38 0.046 136. BD*( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 1.60 0.33 0.076 136. BD*( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 1.60 0.33 0.076 136. BD*( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 1.60 0.33 0.076 136. BD*( 1)Al 1 -Br 2 / 91. RY*( 4)Br 2 1.64 0.48 0.102 137. BD*( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 1.60 0.33 0.076 137. BD*( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 1.60 0.33 0.076 137. BD*( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 1.60 0.33 0.076 137. BD*( 1)Al 1 -Br 3 /103. RY*( 4)Br 3 1.64 0.48 0.102 138. BD*( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 1.60 0.33 0.076 138. BD*( 1)Al 1 -Br 4 / 79. RY*( 2)Al 1 1.60 0.33 0.076 138. BD*( 1)Al 1 -Br 4 / 80. RY*( 3)Al 1 1.60 0.33 0.076 138. BD*( 1)Al 1 -Br 4 /115. RY*( 4)Br 4 1.64 0.48 0.102 139. BD*( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 1.60 0.33 0.076 139. BD*( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 1.60 0.33 0.076 139. BD*( 1)Al 1 -Br 5 / 80. RY*( 3)Al 1 1.60 0.33 0.076 139. BD*( 1)Al 1 -Br 5 /127. RY*( 4)Br 5 1.64 0.48 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Al 1 -Br 2 1.97609 -0.50812 137(g),138(g),139(g),78(g) 79(g),80(g) 2. BD ( 1)Al 1 -Br 3 1.97609 -0.50812 136(g),138(g),139(g),78(g) 79(g),80(g) 3. BD ( 1)Al 1 -Br 4 1.97609 -0.50812 136(g),137(g),139(g),78(g) 79(g),80(g) 4. BD ( 1)Al 1 -Br 5 1.97609 -0.50812 136(g),137(g),138(g),78(g) 79(g),80(g) 5. CR ( 1)Al 1 2.00000 -54.45128 6. CR ( 2)Al 1 1.99994 -5.53129 7. CR ( 3)Al 1 1.99999 -2.59561 8. CR ( 4)Al 1 1.99999 -2.59561 9. CR ( 5)Al 1 1.99999 -2.59561 10. CR ( 1)Br 2 2.00000 -476.42277 11. CR ( 2)Br 2 1.99993 -67.83007 78(v),79(v),80(v),83(v) 12. CR ( 3)Br 2 1.99982 -8.14621 13. CR ( 4)Br 2 1.99999 -55.28402 14. CR ( 5)Br 2 1.99996 -7.28657 15. CR ( 6)Br 2 1.99999 -55.28402 16. CR ( 7)Br 2 1.99996 -7.28657 17. CR ( 8)Br 2 1.99999 -55.28402 18. CR ( 9)Br 2 1.99996 -7.28657 19. CR ( 10)Br 2 1.99998 -2.47509 20. CR ( 11)Br 2 1.99998 -2.47509 21. CR ( 12)Br 2 1.99998 -2.47509 22. CR ( 13)Br 2 1.99999 -2.47504 23. CR ( 14)Br 2 1.99999 -2.47504 24. CR ( 1)Br 3 2.00000 -476.42277 25. CR ( 2)Br 3 1.99993 -67.83007 78(v),79(v),80(v),83(v) 26. CR ( 3)Br 3 1.99982 -8.14621 27. CR ( 4)Br 3 1.99999 -55.28402 28. CR ( 5)Br 3 1.99996 -7.28657 29. CR ( 6)Br 3 1.99999 -55.28402 30. CR ( 7)Br 3 1.99996 -7.28657 31. CR ( 8)Br 3 1.99999 -55.28402 32. CR ( 9)Br 3 1.99996 -7.28657 33. CR ( 10)Br 3 1.99998 -2.47509 34. CR ( 11)Br 3 1.99998 -2.47509 35. CR ( 12)Br 3 1.99998 -2.47509 36. CR ( 13)Br 3 1.99999 -2.47504 37. CR ( 14)Br 3 1.99999 -2.47504 38. CR ( 1)Br 4 2.00000 -476.42277 39. CR ( 2)Br 4 1.99993 -67.83007 78(v),79(v),80(v),83(v) 40. CR ( 3)Br 4 1.99982 -8.14621 41. CR ( 4)Br 4 1.99999 -55.28402 42. CR ( 5)Br 4 1.99996 -7.28657 43. CR ( 6)Br 4 1.99999 -55.28402 44. CR ( 7)Br 4 1.99996 -7.28657 45. CR ( 8)Br 4 1.99999 -55.28402 46. CR ( 9)Br 4 1.99996 -7.28657 47. CR ( 10)Br 4 1.99998 -2.47509 48. CR ( 11)Br 4 1.99998 -2.47509 49. CR ( 12)Br 4 1.99998 -2.47509 50. CR ( 13)Br 4 1.99999 -2.47504 51. CR ( 14)Br 4 1.99999 -2.47504 52. CR ( 1)Br 5 2.00000 -476.42277 53. CR ( 2)Br 5 1.99993 -67.83007 78(v),79(v),80(v),83(v) 54. CR ( 3)Br 5 1.99982 -8.14621 55. CR ( 4)Br 5 1.99999 -55.28402 56. CR ( 5)Br 5 1.99996 -7.28657 57. CR ( 6)Br 5 1.99999 -55.28402 58. CR ( 7)Br 5 1.99996 -7.28657 59. CR ( 8)Br 5 1.99999 -55.28402 60. CR ( 9)Br 5 1.99996 -7.28657 61. CR ( 10)Br 5 1.99998 -2.47509 62. CR ( 11)Br 5 1.99998 -2.47509 63. CR ( 12)Br 5 1.99998 -2.47509 64. CR ( 13)Br 5 1.99999 -2.47504 65. CR ( 14)Br 5 1.99999 -2.47504 66. LP ( 1)Br 2 1.98431 -0.75485 78(v),79(v),80(v),83(v) 67. LP ( 2)Br 2 1.94616 -0.13817 139(v),138(v),81(v) 68. LP ( 3)Br 2 1.94616 -0.13817 137(v),138(v),139(v),82(v) 69. LP ( 1)Br 3 1.98431 -0.75485 78(v),79(v),80(v),83(v) 70. LP ( 2)Br 3 1.94616 -0.13817 138(v),139(v),81(v) 71. LP ( 3)Br 3 1.94616 -0.13817 136(v),139(v),138(v),82(v) 72. LP ( 1)Br 4 1.98431 -0.75485 78(v),79(v),80(v),83(v) 73. LP ( 2)Br 4 1.94616 -0.13817 137(v),136(v),81(v) 74. LP ( 3)Br 4 1.94616 -0.13817 139(v),136(v),137(v),82(v) 75. LP ( 1)Br 5 1.98431 -0.75485 78(v),79(v),80(v),83(v) 76. LP ( 2)Br 5 1.94616 -0.13817 136(v),137(v),81(v) 77. LP ( 3)Br 5 1.94616 -0.13817 138(v),137(v),136(v),82(v) 78. RY*( 1)Al 1 0.02584 0.57561 79. RY*( 2)Al 1 0.02584 0.57561 80. RY*( 3)Al 1 0.02584 0.57561 81. RY*( 4)Al 1 0.00693 0.71298 82. RY*( 5)Al 1 0.00693 0.71298 83. RY*( 6)Al 1 0.00278 0.26288 84. RY*( 7)Al 1 0.00208 0.59941 85. RY*( 8)Al 1 0.00208 0.59941 86. RY*( 9)Al 1 0.00208 0.59941 87. RY*( 10)Al 1 0.00000 2.19056 88. RY*( 1)Br 2 0.00078 1.30616 89. RY*( 2)Br 2 0.00037 0.70338 90. RY*( 3)Br 2 0.00037 0.70338 91. RY*( 4)Br 2 0.00015 0.72352 92. RY*( 5)Br 2 0.00011 0.65332 93. RY*( 6)Br 2 0.00011 0.65332 94. RY*( 7)Br 2 0.00001 0.91348 95. RY*( 8)Br 2 0.00001 34.29683 96. RY*( 9)Br 2 0.00000 26.77390 97. RY*( 10)Br 2 0.00000 24.01068 98. RY*( 11)Br 2 0.00001 0.92918 99. RY*( 12)Br 2 0.00001 0.91668 100. RY*( 1)Br 3 0.00078 1.30616 101. RY*( 2)Br 3 0.00037 0.70338 102. RY*( 3)Br 3 0.00037 0.70338 103. RY*( 4)Br 3 0.00015 0.72352 104. RY*( 5)Br 3 0.00011 0.65332 105. RY*( 6)Br 3 0.00011 0.65332 106. RY*( 7)Br 3 0.00001 0.91348 107. RY*( 8)Br 3 0.00001 34.29683 108. RY*( 9)Br 3 0.00000 26.77389 109. RY*( 10)Br 3 0.00000 24.01069 110. RY*( 11)Br 3 0.00001 0.92918 111. RY*( 12)Br 3 0.00001 0.91668 112. RY*( 1)Br 4 0.00078 1.30616 113. RY*( 2)Br 4 0.00037 0.70338 114. RY*( 3)Br 4 0.00037 0.70338 115. RY*( 4)Br 4 0.00015 0.72352 116. RY*( 5)Br 4 0.00011 0.65332 117. RY*( 6)Br 4 0.00011 0.65332 118. RY*( 7)Br 4 0.00001 0.91348 119. RY*( 8)Br 4 0.00001 34.29682 120. RY*( 9)Br 4 0.00000 26.77389 121. RY*( 10)Br 4 0.00000 24.01070 122. RY*( 11)Br 4 0.00001 0.92918 123. RY*( 12)Br 4 0.00001 0.91668 124. RY*( 1)Br 5 0.00078 1.30616 125. RY*( 2)Br 5 0.00037 0.70338 126. RY*( 3)Br 5 0.00037 0.70338 127. RY*( 4)Br 5 0.00015 0.72352 128. RY*( 5)Br 5 0.00011 0.65332 129. RY*( 6)Br 5 0.00011 0.65332 130. RY*( 7)Br 5 0.00001 0.91348 131. RY*( 8)Br 5 0.00001 34.29682 132. RY*( 9)Br 5 0.00000 26.77388 133. RY*( 10)Br 5 0.00000 24.01071 134. RY*( 11)Br 5 0.00001 0.92918 135. RY*( 12)Br 5 0.00001 0.91668 136. BD*( 1)Al 1 -Br 2 0.12072 0.24464 137(g),138(g),139(g),91(g) 78(g),79(g),80(g) 137. BD*( 1)Al 1 -Br 3 0.12072 0.24464 136(g),138(g),139(g),103(g) 78(g),79(g),80(g) 138. BD*( 1)Al 1 -Br 4 0.12072 0.24464 139(g),137(g),136(g),115(g) 78(g),79(g),80(g) 139. BD*( 1)Al 1 -Br 5 0.12072 0.24464 138(g),137(g),136(g),127(g) 78(g),79(g),80(g) ------------------------------- Total Lewis 153.40905 ( 99.6163%) Valence non-Lewis 0.48286 ( 0.3135%) Rydberg non-Lewis 0.10809 ( 0.0702%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|Al1Br4(1-)|J G718|22-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=(full,nbo)||GJS_Al||-1,1|Al,-1.4551083454,0.66 56346677,0.0000000023|Br,-2.551645039,-1.2336226022,-0.7753685258|Br,0 .7379650418,0.6656346706,-0.775368536|Br,-2.5516450451,2.5648919328,-0 .775368529|Br,-1.4551083393,0.6656346697,2.3261056001||Version=EM64W-G 09RevD.01|State=1-A1|HF=-10529.6712368|RMSD=4.596e-009|RMSF=2.460e-006 |Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Al1),4C3(Br1)]| |@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:16:54 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=-5,75=-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: "\\icnas3.cc.ic.ac.uk\jg718\downloads\1styearlab\GJS_AlBr4_optf_pop.chk" ------ GJS_Al ------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.4551083454,0.6656346677,0.0000000023 Br,0,-2.551645039,-1.2336226022,-0.7753685258 Br,0,0.7379650418,0.6656346706,-0.775368536 Br,0,-2.5516450451,2.5648919328,-0.775368529 Br,0,-1.4551083393,0.6656346697,2.3261056001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3261 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3261 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.3261 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 -1.455108 0.665635 0.000000 2 35 0 -2.551645 -1.233623 -0.775369 3 35 0 0.737965 0.665635 -0.775369 4 35 0 -2.551645 2.564892 -0.775369 5 35 0 -1.455108 0.665635 2.326106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326106 0.000000 3 Br 2.326106 3.798515 0.000000 4 Br 2.326106 3.798515 3.798515 0.000000 5 Br 2.326106 3.798515 3.798515 3.798515 0.000000 Stoichiometry AlBr4(1-) Framework group TD[O(Al),4C3(Br)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 35 0 1.342978 1.342978 1.342978 3 35 0 -1.342978 -1.342978 1.342978 4 35 0 -1.342978 1.342978 -1.342978 5 35 0 1.342978 -1.342978 -1.342978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438249 0.4438249 0.4438249 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.9811533360 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 139 RedAO= T EigKep= 3.35D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jg718\downloads\1styearlab\GJS_AlBr4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284239. 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) = -10529.6712368 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 139 NOA= 77 NOB= 77 NVA= 62 NVB= 62 **** Warning!!: The largest alpha MO coefficient is 0.10047835D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59208336. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.30D-14 1.11D-08 XBig12= 7.42D+01 3.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.30D-14 1.11D-08 XBig12= 7.24D+00 8.28D-01. 9 vectors produced by pass 2 Test12= 5.30D-14 1.11D-08 XBig12= 1.73D-01 1.16D-01. 9 vectors produced by pass 3 Test12= 5.30D-14 1.11D-08 XBig12= 2.21D-02 4.84D-02. 9 vectors produced by pass 4 Test12= 5.30D-14 1.11D-08 XBig12= 1.21D-04 1.82D-03. 9 vectors produced by pass 5 Test12= 5.30D-14 1.11D-08 XBig12= 6.13D-07 1.80D-04. 9 vectors produced by pass 6 Test12= 5.30D-14 1.11D-08 XBig12= 8.48D-10 8.61D-06. 4 vectors produced by pass 7 Test12= 5.30D-14 1.11D-08 XBig12= 8.44D-13 2.59D-07. 3 vectors produced by pass 8 Test12= 5.30D-14 1.11D-08 XBig12= 1.47D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.82D-16 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 87.45 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 (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.74104-482.74081-482.74081-482.74081 -61.70515 Alpha occ. eigenvalues -- -61.70296 -61.70296 -61.70296 -56.22083 -56.22083 Alpha occ. eigenvalues -- -56.22083 -56.22067 -56.21941 -56.21941 -56.21941 Alpha occ. eigenvalues -- -56.21924 -56.21924 -56.21924 -56.21898 -56.21898 Alpha occ. eigenvalues -- -55.96943 -8.41364 -8.41299 -8.41299 -8.41299 Alpha occ. eigenvalues -- -6.36170 -6.36170 -6.36170 -6.36169 -6.35604 Alpha occ. eigenvalues -- -6.35604 -6.35604 -6.35603 -6.35603 -6.35603 Alpha occ. eigenvalues -- -6.35601 -6.35601 -4.04474 -2.59823 -2.59823 Alpha occ. eigenvalues -- -2.59823 -2.47828 -2.47827 -2.47827 -2.47827 Alpha occ. eigenvalues -- -2.47657 -2.47657 -2.47657 -2.47657 -2.47657 Alpha occ. eigenvalues -- -2.47657 -2.47656 -2.47656 -2.47203 -2.47203 Alpha occ. eigenvalues -- -2.47203 -2.47203 -2.47203 -2.47203 -2.47203 Alpha occ. eigenvalues -- -2.47203 -0.60894 -0.58939 -0.58939 -0.58939 Alpha occ. eigenvalues -- -0.27587 -0.19803 -0.19803 -0.19803 -0.15118 Alpha occ. eigenvalues -- -0.15118 -0.14412 -0.14412 -0.14412 -0.12453 Alpha occ. eigenvalues -- -0.12453 -0.12453 Alpha virt. eigenvalues -- 0.15202 0.20582 0.20582 0.20582 0.23806 Alpha virt. eigenvalues -- 0.31218 0.31218 0.31218 0.43889 0.43889 Alpha virt. eigenvalues -- 0.46699 0.46699 0.46699 0.54893 0.54893 Alpha virt. eigenvalues -- 0.54893 0.58040 0.60413 0.60413 0.60413 Alpha virt. eigenvalues -- 0.60523 0.60523 0.61494 0.61494 0.61494 Alpha virt. eigenvalues -- 0.62971 0.62971 0.62971 0.65852 0.65852 Alpha virt. eigenvalues -- 0.69314 0.69736 0.69736 0.69736 0.76225 Alpha virt. eigenvalues -- 0.76225 0.76225 0.83730 0.83730 0.83730 Alpha virt. eigenvalues -- 0.91530 0.91530 0.91530 0.93363 0.93363 Alpha virt. eigenvalues -- 1.00506 1.18264 1.18264 1.18264 1.81404 Alpha virt. eigenvalues -- 1.81404 1.81404 1.88521 2.21448 8.87364 Alpha virt. eigenvalues -- 8.87364 8.87364 8.99409 74.94996 74.94996 Alpha virt. eigenvalues -- 74.94996 77.59471 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -482.74104-482.74081-482.74081-482.74081 -61.70515 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 2 2S -0.00003 0.00000 0.00000 0.00000 -0.00029 3 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 4 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 6 3S -0.00068 0.00000 0.00000 0.00000 -0.00566 7 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 8 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 10 4S 0.00708 0.00000 0.00000 0.00000 0.06035 11 4PX 0.00000 0.00000 0.00197 0.00000 0.00000 12 4PY 0.00000 0.00197 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00197 0.00000 14 5XX 0.00001 0.00000 0.00000 0.00000 0.00004 15 5YY 0.00001 0.00000 0.00000 0.00000 0.00004 16 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00004 17 5XY 0.00000 0.00000 0.00000 -0.00016 0.00000 18 5XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 20 2 Br 1S 0.49747 0.49742 0.49742 0.49742 -0.21043 21 2S 0.01640 0.01614 0.01614 0.01614 0.58527 22 3S -0.02247 -0.02164 -0.02164 -0.02164 -0.14534 23 4S -0.02271 -0.02177 -0.02177 -0.02177 -0.20440 24 5S -0.01100 -0.01166 -0.01166 -0.01166 -0.09254 25 6S -0.01603 -0.01191 -0.01191 -0.01191 -0.13600 26 7PX -0.00001 -0.00001 0.00000 -0.00001 -0.00013 27 7PY -0.00001 0.00000 -0.00001 -0.00001 -0.00013 28 7PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00013 29 8PX 0.00003 0.00003 0.00001 0.00003 0.00024 30 8PY 0.00003 0.00001 0.00003 0.00003 0.00024 31 8PZ 0.00003 0.00003 0.00003 0.00001 0.00024 32 9PX -0.00017 -0.00017 -0.00006 -0.00017 -0.00146 33 9PY -0.00017 -0.00006 -0.00017 -0.00017 -0.00146 34 9PZ -0.00017 -0.00017 -0.00017 -0.00006 -0.00146 35 10PX 0.00073 0.00043 0.00004 0.00043 0.00621 36 10PY 0.00073 0.00004 0.00043 0.00043 0.00621 37 10PZ 0.00073 0.00043 0.00043 0.00004 0.00621 38 11XX 0.02174 0.02078 0.02077 0.02078 0.18589 39 11YY 0.02174 0.02077 0.02078 0.02078 0.18589 40 11ZZ 0.02174 0.02078 0.02078 0.02077 0.18589 41 11XY 0.00000 0.00001 0.00001 0.00000 0.00004 42 11XZ 0.00000 0.00000 0.00001 0.00001 0.00004 43 11YZ 0.00000 0.00001 0.00000 0.00001 0.00004 44 12XX 0.00673 0.00579 0.00588 0.00579 0.05689 45 12YY 0.00673 0.00588 0.00579 0.00579 0.05689 46 12ZZ 0.00673 0.00579 0.00579 0.00588 0.05689 47 12XY -0.00005 -0.00002 -0.00002 0.00002 -0.00044 48 12XZ -0.00005 0.00002 -0.00002 -0.00002 -0.00044 49 12YZ -0.00005 -0.00002 0.00002 -0.00002 -0.00044 50 3 Br 1S 0.49747 -0.49742 -0.49742 0.49742 -0.21043 51 2S 0.01640 -0.01614 -0.01614 0.01614 0.58527 52 3S -0.02247 0.02164 0.02164 -0.02164 -0.14534 53 4S -0.02271 0.02177 0.02177 -0.02177 -0.20440 54 5S -0.01100 0.01166 0.01166 -0.01166 -0.09254 55 6S -0.01603 0.01191 0.01191 -0.01191 -0.13600 56 7PX 0.00001 -0.00001 0.00000 0.00001 0.00013 57 7PY 0.00001 0.00000 -0.00001 0.00001 0.00013 58 7PZ -0.00001 0.00001 0.00001 0.00000 -0.00013 59 8PX -0.00003 0.00003 0.00001 -0.00003 -0.00024 60 8PY -0.00003 0.00001 0.00003 -0.00003 -0.00024 61 8PZ 0.00003 -0.00003 -0.00003 0.00001 0.00024 62 9PX 0.00017 -0.00017 -0.00006 0.00017 0.00146 63 9PY 0.00017 -0.00006 -0.00017 0.00017 0.00146 64 9PZ -0.00017 0.00017 0.00017 -0.00006 -0.00146 65 10PX -0.00073 0.00043 0.00004 -0.00043 -0.00621 66 10PY -0.00073 0.00004 0.00043 -0.00043 -0.00621 67 10PZ 0.00073 -0.00043 -0.00043 0.00004 0.00621 68 11XX 0.02174 -0.02078 -0.02077 0.02078 0.18589 69 11YY 0.02174 -0.02077 -0.02078 0.02078 0.18589 70 11ZZ 0.02174 -0.02078 -0.02078 0.02077 0.18589 71 11XY 0.00000 -0.00001 -0.00001 0.00000 0.00004 72 11XZ 0.00000 0.00000 0.00001 -0.00001 -0.00004 73 11YZ 0.00000 0.00001 0.00000 -0.00001 -0.00004 74 12XX 0.00673 -0.00579 -0.00588 0.00579 0.05689 75 12YY 0.00673 -0.00588 -0.00579 0.00579 0.05689 76 12ZZ 0.00673 -0.00579 -0.00579 0.00588 0.05689 77 12XY -0.00005 0.00002 0.00002 0.00002 -0.00044 78 12XZ 0.00005 0.00002 -0.00002 0.00002 0.00044 79 12YZ 0.00005 -0.00002 0.00002 0.00002 0.00044 80 4 Br 1S 0.49747 0.49742 -0.49742 -0.49742 -0.21043 81 2S 0.01640 0.01614 -0.01614 -0.01614 0.58527 82 3S -0.02247 -0.02164 0.02164 0.02164 -0.14534 83 4S -0.02271 -0.02177 0.02177 0.02177 -0.20440 84 5S -0.01100 -0.01166 0.01166 0.01166 -0.09254 85 6S -0.01603 -0.01191 0.01191 0.01191 -0.13600 86 7PX 0.00001 0.00001 0.00000 -0.00001 0.00013 87 7PY -0.00001 0.00000 0.00001 0.00001 -0.00013 88 7PZ 0.00001 0.00001 -0.00001 0.00000 0.00013 89 8PX -0.00003 -0.00003 0.00001 0.00003 -0.00024 90 8PY 0.00003 0.00001 -0.00003 -0.00003 0.00024 91 8PZ -0.00003 -0.00003 0.00003 0.00001 -0.00024 92 9PX 0.00017 0.00017 -0.00006 -0.00017 0.00146 93 9PY -0.00017 -0.00006 0.00017 0.00017 -0.00146 94 9PZ 0.00017 0.00017 -0.00017 -0.00006 0.00146 95 10PX -0.00073 -0.00043 0.00004 0.00043 -0.00621 96 10PY 0.00073 0.00004 -0.00043 -0.00043 0.00621 97 10PZ -0.00073 -0.00043 0.00043 0.00004 -0.00621 98 11XX 0.02174 0.02078 -0.02077 -0.02078 0.18589 99 11YY 0.02174 0.02077 -0.02078 -0.02078 0.18589 100 11ZZ 0.02174 0.02078 -0.02078 -0.02077 0.18589 101 11XY 0.00000 -0.00001 0.00001 0.00000 -0.00004 102 11XZ 0.00000 0.00000 -0.00001 -0.00001 0.00004 103 11YZ 0.00000 -0.00001 0.00000 0.00001 -0.00004 104 12XX 0.00673 0.00579 -0.00588 -0.00579 0.05689 105 12YY 0.00673 0.00588 -0.00579 -0.00579 0.05689 106 12ZZ 0.00673 0.00579 -0.00579 -0.00588 0.05689 107 12XY 0.00005 0.00002 -0.00002 0.00002 0.00044 108 12XZ -0.00005 0.00002 0.00002 0.00002 -0.00044 109 12YZ 0.00005 0.00002 0.00002 -0.00002 0.00044 110 5 Br 1S 0.49747 -0.49742 0.49742 -0.49742 -0.21043 111 2S 0.01640 -0.01614 0.01614 -0.01614 0.58527 112 3S -0.02247 0.02164 -0.02164 0.02164 -0.14534 113 4S -0.02271 0.02177 -0.02177 0.02177 -0.20440 114 5S -0.01100 0.01166 -0.01166 0.01166 -0.09254 115 6S -0.01603 0.01191 -0.01191 0.01191 -0.13600 116 7PX -0.00001 0.00001 0.00000 0.00001 -0.00013 117 7PY 0.00001 0.00000 0.00001 -0.00001 0.00013 118 7PZ 0.00001 -0.00001 0.00001 0.00000 0.00013 119 8PX 0.00003 -0.00003 0.00001 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-0.00005 0.00002 0.00002 0.00002 -0.00044 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -61.70296 -61.70296 -61.70296 -56.22083 -56.22083 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00033 0.00000 0.00000 4 2PY 0.00000 0.00033 0.00000 0.00025 0.00000 5 2PZ 0.00033 0.00000 0.00000 0.00000 0.00025 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 8 3PY 0.00000 -0.00020 0.00000 0.00149 0.00000 9 3PZ -0.00020 0.00000 0.00000 0.00000 0.00149 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01709 0.00000 0.00000 12 4PY 0.00000 0.01709 0.00000 0.00275 0.00000 13 4PZ 0.01709 0.00000 0.00000 0.00000 0.00275 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY -0.00138 0.00000 0.00000 0.00000 -0.00103 18 5XZ 0.00000 -0.00138 0.00000 -0.00103 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133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00176 -0.00992 -0.05119 -0.01830 -0.07674 135 12YY 0.00176 -0.00992 -0.05119 -0.01830 -0.07674 136 12ZZ 0.00176 -0.00992 -0.05119 -0.01830 -0.07674 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 7PX 2.30370 117 7PY 0.00000 2.30370 118 7PZ 0.00000 0.00000 2.30370 119 8PX -0.30912 0.00000 0.00000 2.45753 120 8PY 0.00000 -0.30912 0.00000 0.00000 2.45753 121 8PZ 0.00000 0.00000 -0.30912 0.00000 0.00000 122 9PX 0.00167 0.00000 0.00000 -0.11541 0.00000 123 9PY 0.00000 0.00167 0.00000 0.00000 -0.11541 124 9PZ 0.00000 0.00000 0.00167 0.00000 0.00000 125 10PX 0.00085 0.00000 0.00000 -0.03710 0.00000 126 10PY 0.00000 0.00085 0.00000 0.00000 -0.03710 127 10PZ 0.00000 0.00000 0.00085 0.00000 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 8PZ 2.45753 122 9PX 0.00000 0.65831 123 9PY 0.00000 0.00000 0.65831 124 9PZ -0.11541 0.00000 0.00000 0.65831 125 10PX 0.00000 0.36671 0.00000 0.00000 0.47639 126 10PY 0.00000 0.00000 0.36671 0.00000 0.00000 127 10PZ -0.03710 0.00000 0.00000 0.36671 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 10PY 0.47639 127 10PZ 0.00000 0.47639 128 11XX 0.00000 0.00000 2.70781 129 11YY 0.00000 0.00000 -0.08850 2.70781 130 11ZZ 0.00000 0.00000 -0.08850 -0.08850 2.70781 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.05343 0.01358 0.01358 135 12YY 0.00000 0.00000 0.01358 0.05343 0.01358 136 12ZZ 0.00000 0.00000 0.01358 0.01358 0.05343 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 11XY 1.98216 132 11XZ 0.00000 1.98216 133 11YZ 0.00000 0.00000 1.98216 134 12XX 0.00000 0.00000 0.00000 0.07838 135 12YY 0.00000 0.00000 0.00000 0.02533 0.07838 136 12ZZ 0.00000 0.00000 0.00000 0.02533 0.02533 137 12XY 0.00852 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00852 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00852 0.00000 0.00000 136 137 138 139 136 12ZZ 0.07838 137 12XY 0.00000 0.00194 138 12XZ 0.00000 0.00000 0.00194 139 12YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Al 1S 1.99885 2 2S 1.99006 3 2PX 1.98768 4 2PY 1.98768 5 2PZ 1.98768 6 3S 0.85867 7 3PX 0.39668 8 3PY 0.39668 9 3PZ 0.39668 10 4S 0.04246 11 4PX 0.12957 12 4PY 0.12957 13 4PZ 0.12957 14 5XX -0.00228 15 5YY -0.00228 16 5ZZ -0.00228 17 5XY 0.06816 18 5XZ 0.06816 19 5YZ 0.06816 20 2 Br 1S 2.00279 21 2S 2.18889 22 3S 0.73467 23 4S 1.66611 24 5S 1.17312 25 6S 0.76359 26 7PX 1.99714 27 7PY 1.99714 28 7PZ 1.99714 29 8PX 1.99329 30 8PY 1.99329 31 8PZ 1.99329 32 9PX 0.95366 33 9PY 0.95366 34 9PZ 0.95366 35 10PX 0.85887 36 10PY 0.85887 37 10PZ 0.85887 38 11XX 1.05552 39 11YY 1.05552 40 11ZZ 1.05552 41 11XY 1.99054 42 11XZ 1.99054 43 11YZ 1.99054 44 12XX 0.07545 45 12YY 0.07545 46 12ZZ 0.07545 47 12XY 0.01335 48 12XZ 0.01335 49 12YZ 0.01335 50 3 Br 1S 2.00279 51 2S 2.18889 52 3S 0.73467 53 4S 1.66611 54 5S 1.17312 55 6S 0.76359 56 7PX 1.99714 57 7PY 1.99714 58 7PZ 1.99714 59 8PX 1.99329 60 8PY 1.99329 61 8PZ 1.99329 62 9PX 0.95366 63 9PY 0.95366 64 9PZ 0.95366 65 10PX 0.85887 66 10PY 0.85887 67 10PZ 0.85887 68 11XX 1.05552 69 11YY 1.05552 70 11ZZ 1.05552 71 11XY 1.99054 72 11XZ 1.99054 73 11YZ 1.99054 74 12XX 0.07545 75 12YY 0.07545 76 12ZZ 0.07545 77 12XY 0.01335 78 12XZ 0.01335 79 12YZ 0.01335 80 4 Br 1S 2.00279 81 2S 2.18889 82 3S 0.73467 83 4S 1.66611 84 5S 1.17312 85 6S 0.76359 86 7PX 1.99714 87 7PY 1.99714 88 7PZ 1.99714 89 8PX 1.99329 90 8PY 1.99329 91 8PZ 1.99329 92 9PX 0.95366 93 9PY 0.95366 94 9PZ 0.95366 95 10PX 0.85887 96 10PY 0.85887 97 10PZ 0.85887 98 11XX 1.05552 99 11YY 1.05552 100 11ZZ 1.05552 101 11XY 1.99054 102 11XZ 1.99054 103 11YZ 1.99054 104 12XX 0.07545 105 12YY 0.07545 106 12ZZ 0.07545 107 12XY 0.01335 108 12XZ 0.01335 109 12YZ 0.01335 110 5 Br 1S 2.00279 111 2S 2.18889 112 3S 0.73467 113 4S 1.66611 114 5S 1.17312 115 6S 0.76359 116 7PX 1.99714 117 7PY 1.99714 118 7PZ 1.99714 119 8PX 1.99329 120 8PY 1.99329 121 8PZ 1.99329 122 9PX 0.95366 123 9PY 0.95366 124 9PZ 0.95366 125 10PX 0.85887 126 10PY 0.85887 127 10PZ 0.85887 128 11XX 1.05552 129 11YY 1.05552 130 11ZZ 1.05552 131 11XY 1.99054 132 11XZ 1.99054 133 11YZ 1.99054 134 12XX 0.07545 135 12YY 0.07545 136 12ZZ 0.07545 137 12XY 0.01335 138 12XZ 0.01335 139 12YZ 0.01335 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.200270 0.357301 0.357301 0.357301 0.357301 2 Br 0.357301 35.061551 -0.025407 -0.025407 -0.025407 3 Br 0.357301 -0.025407 35.061551 -0.025407 -0.025407 4 Br 0.357301 -0.025407 -0.025407 35.061551 -0.025407 5 Br 0.357301 -0.025407 -0.025407 -0.025407 35.061551 Mulliken charges: 1 1 Al 0.370526 2 Br -0.342632 3 Br -0.342632 4 Br -0.342632 5 Br -0.342632 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.370526 2 Br -0.342632 3 Br -0.342632 4 Br -0.342632 5 Br -0.342632 APT charges: 1 1 Al 1.699245 2 Br -0.674811 3 Br -0.674811 4 Br -0.674811 5 Br -0.674811 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.699245 2 Br -0.674811 3 Br -0.674811 4 Br -0.674811 5 Br -0.674811 Electronic spatial extent (au): = 2925.7631 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9295 YY= -98.9295 ZZ= -98.9295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -10.0196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.0684 YYYY= -949.0684 ZZZZ= -949.0684 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -318.9620 XXZZ= -318.9620 YYZZ= -318.9620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.437981153336D+03 E-N=-2.801605834670D+04 KE= 1.046526365902D+04 Symmetry A KE= 2.735299981972D+03 Symmetry B1 KE= 2.576654559018D+03 Symmetry B2 KE= 2.576654559018D+03 Symmetry B3 KE= 2.576654559018D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.741043 583.748203 2 (T2)--O -482.740811 583.682157 3 (T2)--O -482.740811 583.682157 4 (T2)--O -482.740811 583.682157 5 (A1)--O -61.705154 119.385675 6 (T2)--O -61.702962 119.508308 7 (T2)--O -61.702962 119.508308 8 (T2)--O -61.702962 119.508308 9 (T2)--O -56.220829 117.129387 10 (T2)--O -56.220829 117.129387 11 (T2)--O -56.220829 117.129387 12 (A1)--O -56.220666 117.135698 13 (T2)--O -56.219407 117.135678 14 (T2)--O -56.219407 117.135678 15 (T2)--O -56.219407 117.135678 16 (T1)--O -56.219236 117.142498 17 (T1)--O -56.219236 117.142498 18 (T1)--O -56.219236 117.142498 19 (E)--O -56.218981 117.152617 20 (E)--O -56.218981 117.152617 21 (A1)--O -55.969427 79.151413 22 (A1)--O -8.413644 27.587922 23 (T2)--O -8.412992 27.606294 24 (T2)--O -8.412992 27.606294 25 (T2)--O -8.412992 27.606294 26 (T2)--O -6.361705 26.132025 27 (T2)--O -6.361705 26.132025 28 (T2)--O -6.361705 26.132025 29 (A1)--O -6.361691 26.135335 30 (T2)--O -6.356035 26.142123 31 (T2)--O -6.356035 26.142123 32 (T2)--O -6.356035 26.142123 33 (T1)--O -6.356025 26.145101 34 (T1)--O -6.356025 26.145101 35 (T1)--O -6.356025 26.145101 36 (E)--O -6.356007 26.149847 37 (E)--O -6.356007 26.149847 38 (A1)--O -4.044735 10.776568 39 (T2)--O -2.598235 9.812452 40 (T2)--O -2.598235 9.812452 41 (T2)--O -2.598235 9.812452 42 (A1)--O -2.478275 21.385649 43 (T2)--O -2.478268 21.385768 44 (T2)--O -2.478268 21.385768 45 (T2)--O -2.478268 21.385768 46 (T2)--O -2.476569 21.393402 47 (T2)--O -2.476569 21.393402 48 (T2)--O -2.476569 21.393402 49 (T1)--O -2.476568 21.396058 50 (T1)--O -2.476568 21.396058 51 (T1)--O -2.476568 21.396058 52 (E)--O -2.476564 21.395268 53 (E)--O -2.476564 21.395268 54 (T1)--O -2.472032 21.402052 55 (T1)--O -2.472032 21.402052 56 (T1)--O -2.472032 21.402052 57 (E)--O -2.472031 21.402144 58 (E)--O -2.472031 21.402144 59 (T2)--O -2.472030 21.402010 60 (T2)--O -2.472030 21.402010 61 (T2)--O -2.472030 21.402010 62 (A1)--O -0.608941 3.514764 63 (T2)--O -0.589394 3.834583 64 (T2)--O -0.589394 3.834583 65 (T2)--O -0.589394 3.834583 66 (A1)--O -0.275875 2.172973 67 (T2)--O -0.198030 2.216629 68 (T2)--O -0.198030 2.216629 69 (T2)--O -0.198030 2.216629 70 (E)--O -0.151182 2.228020 71 (E)--O -0.151182 2.228020 72 (T2)--O -0.144117 2.354178 73 (T2)--O -0.144117 2.354178 74 (T2)--O -0.144117 2.354178 75 (T1)--O -0.124526 2.506577 76 (T1)--O -0.124526 2.506577 77 (T1)--O -0.124526 2.506577 78 (A1)--V 0.152016 2.721424 79 (T2)--V 0.205822 1.480856 80 (T2)--V 0.205822 1.480856 81 (T2)--V 0.205822 1.480856 82 (A1)--V 0.238058 0.930516 83 (T2)--V 0.312179 1.382106 84 (T2)--V 0.312179 1.382106 85 (T2)--V 0.312179 1.382106 86 (E)--V 0.438890 1.659800 87 (E)--V 0.438890 1.659800 88 (T2)--V 0.466993 1.968953 89 (T2)--V 0.466993 1.968953 90 (T2)--V 0.466993 1.968953 91 (T2)--V 0.548927 1.694005 92 (T2)--V 0.548927 1.694005 93 (T2)--V 0.548927 1.694005 94 (A1)--V 0.580400 2.988356 95 (T1)--V 0.604133 2.272574 96 (T1)--V 0.604133 2.272574 97 (T1)--V 0.604133 2.272574 98 (E)--V 0.605231 2.611487 99 (E)--V 0.605231 2.611487 100 (T2)--V 0.614940 2.320622 101 (T2)--V 0.614940 2.320622 102 (T2)--V 0.614940 2.320622 103 (T1)--V 0.629709 2.144250 104 (T1)--V 0.629709 2.144250 105 (T1)--V 0.629709 2.144250 106 (E)--V 0.658525 2.859651 107 (E)--V 0.658525 2.859651 108 (A1)--V 0.693141 1.986371 109 (T2)--V 0.697362 2.806559 110 (T2)--V 0.697362 2.806559 111 (T2)--V 0.697362 2.806559 112 (T1)--V 0.762249 3.390686 113 (T1)--V 0.762249 3.390686 114 (T1)--V 0.762249 3.390686 115 (T2)--V 0.837298 3.697585 116 (T2)--V 0.837298 3.697585 117 (T2)--V 0.837298 3.697585 118 (T2)--V 0.915302 2.874684 119 (T2)--V 0.915302 2.874684 120 (T2)--V 0.915302 2.874684 121 (E)--V 0.933633 2.092374 122 (E)--V 0.933633 2.092374 123 (A1)--V 1.005059 3.050927 124 (T2)--V 1.182641 2.892619 125 (T2)--V 1.182641 2.892619 126 (T2)--V 1.182641 2.892619 127 (T2)--V 1.814045 6.582802 128 (T2)--V 1.814045 6.582802 129 (T2)--V 1.814045 6.582802 130 (A1)--V 1.885213 6.730379 131 (A1)--V 2.214477 6.133614 132 (T2)--V 8.873640 33.596486 133 (T2)--V 8.873640 33.596486 134 (T2)--V 8.873640 33.596486 135 (A1)--V 8.994090 33.988797 136 (T2)--V 74.949961 343.710828 137 (T2)--V 74.949961 343.710828 138 (T2)--V 74.949961 343.710828 139 (A1)--V 77.594711 354.053608 Total kinetic energy from orbitals= 1.046526365902D+04 Exact polarizability: 87.450 0.000 87.450 0.000 0.000 87.450 Approx polarizability: 133.202 0.000 133.202 0.000 0.000 133.202 ******************************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: GJS_Al Storage needed: 58783 in NPA, 77756 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.45128 2 Al 1 S Cor( 2S) 1.99994 -5.53130 3 Al 1 S Val( 3S) 0.68355 -0.04891 4 Al 1 S Ryd( 4S) 0.00274 0.26248 5 Al 1 S Ryd( 5S) 0.00000 2.19056 6 Al 1 px Cor( 2p) 1.99999 -2.59561 7 Al 1 px Val( 3p) 0.36586 0.11709 8 Al 1 px Ryd( 4p) 0.01170 0.32483 9 Al 1 py Cor( 2p) 1.99999 -2.59561 10 Al 1 py Val( 3p) 0.36586 0.11709 11 Al 1 py Ryd( 4p) 0.01170 0.32483 12 Al 1 pz Cor( 2p) 1.99999 -2.59561 13 Al 1 pz Val( 3p) 0.36586 0.11709 14 Al 1 pz Ryd( 4p) 0.01170 0.32483 15 Al 1 dxy Ryd( 3d) 0.01012 0.89458 16 Al 1 dxz Ryd( 3d) 0.01012 0.89458 17 Al 1 dyz Ryd( 3d) 0.01012 0.89458 18 Al 1 dx2y2 Ryd( 3d) 0.00693 0.71298 19 Al 1 dz2 Ryd( 3d) 0.00693 0.71298 20 Br 2 S Cor( 1S) 2.00000 -476.42277 21 Br 2 S Cor( 2S) 1.99993 -67.82919 22 Br 2 S Cor( 3S) 1.99982 -8.14556 23 Br 2 S Val( 4S) 1.88999 -0.96705 24 Br 2 S Ryd( 5S) 0.00065 1.02009 25 Br 2 S Ryd( 8S) 0.00004 34.74476 26 Br 2 S Ryd( 7S) 0.00000 26.67078 27 Br 2 S Ryd( 6S) 0.00000 24.11979 28 Br 2 px Cor( 2p) 1.99999 -55.28402 29 Br 2 px Cor( 3p) 1.99996 -7.28657 30 Br 2 px Val( 4p) 1.87853 -0.14663 31 Br 2 px Ryd( 5p) 0.00031 0.84643 32 Br 2 py Cor( 2p) 1.99999 -55.28402 33 Br 2 py Cor( 3p) 1.99996 -7.28657 34 Br 2 py Val( 4p) 1.87853 -0.14663 35 Br 2 py Ryd( 5p) 0.00031 0.84643 36 Br 2 pz Cor( 2p) 1.99999 -55.28402 37 Br 2 pz Cor( 3p) 1.99996 -7.28657 38 Br 2 pz Val( 4p) 1.87853 -0.14663 39 Br 2 pz Ryd( 5p) 0.00031 0.84643 40 Br 2 dxy Cor( 3d) 1.99998 -2.47509 41 Br 2 dxy Ryd( 4d) 0.00180 0.72190 42 Br 2 dxz Cor( 3d) 1.99998 -2.47509 43 Br 2 dxz Ryd( 4d) 0.00180 0.72190 44 Br 2 dyz Cor( 3d) 1.99998 -2.47509 45 Br 2 dyz Ryd( 4d) 0.00180 0.72190 46 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47504 47 Br 2 dx2y2 Ryd( 4d) 0.00104 0.66270 48 Br 2 dz2 Cor( 3d) 1.99999 -2.47504 49 Br 2 dz2 Ryd( 4d) 0.00104 0.66270 50 Br 3 S Cor( 1S) 2.00000 -476.42277 51 Br 3 S Cor( 2S) 1.99993 -67.82919 52 Br 3 S Cor( 3S) 1.99982 -8.14556 53 Br 3 S Val( 4S) 1.88999 -0.96705 54 Br 3 S Ryd( 5S) 0.00065 1.02009 55 Br 3 S Ryd( 8S) 0.00004 34.74475 56 Br 3 S Ryd( 7S) 0.00000 26.67076 57 Br 3 S Ryd( 6S) 0.00000 24.11981 58 Br 3 px Cor( 2p) 1.99999 -55.28402 59 Br 3 px Cor( 3p) 1.99996 -7.28657 60 Br 3 px Val( 4p) 1.87853 -0.14663 61 Br 3 px Ryd( 5p) 0.00031 0.84643 62 Br 3 py Cor( 2p) 1.99999 -55.28402 63 Br 3 py Cor( 3p) 1.99996 -7.28657 64 Br 3 py Val( 4p) 1.87853 -0.14663 65 Br 3 py Ryd( 5p) 0.00031 0.84643 66 Br 3 pz Cor( 2p) 1.99999 -55.28402 67 Br 3 pz Cor( 3p) 1.99996 -7.28657 68 Br 3 pz Val( 4p) 1.87853 -0.14663 69 Br 3 pz Ryd( 5p) 0.00031 0.84643 70 Br 3 dxy Cor( 3d) 1.99998 -2.47509 71 Br 3 dxy Ryd( 4d) 0.00180 0.72190 72 Br 3 dxz Cor( 3d) 1.99998 -2.47509 73 Br 3 dxz Ryd( 4d) 0.00180 0.72190 74 Br 3 dyz Cor( 3d) 1.99998 -2.47509 75 Br 3 dyz Ryd( 4d) 0.00180 0.72190 76 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47504 77 Br 3 dx2y2 Ryd( 4d) 0.00104 0.66270 78 Br 3 dz2 Cor( 3d) 1.99999 -2.47504 79 Br 3 dz2 Ryd( 4d) 0.00104 0.66270 80 Br 4 S Cor( 1S) 2.00000 -476.42277 81 Br 4 S Cor( 2S) 1.99993 -67.82919 82 Br 4 S Cor( 3S) 1.99982 -8.14556 83 Br 4 S Val( 4S) 1.88999 -0.96705 84 Br 4 S Ryd( 5S) 0.00065 1.02009 85 Br 4 S Ryd( 8S) 0.00004 34.74475 86 Br 4 S Ryd( 7S) 0.00000 26.67076 87 Br 4 S Ryd( 6S) 0.00000 24.11981 88 Br 4 px Cor( 2p) 1.99999 -55.28402 89 Br 4 px Cor( 3p) 1.99996 -7.28657 90 Br 4 px Val( 4p) 1.87853 -0.14663 91 Br 4 px Ryd( 5p) 0.00031 0.84643 92 Br 4 py Cor( 2p) 1.99999 -55.28402 93 Br 4 py Cor( 3p) 1.99996 -7.28657 94 Br 4 py Val( 4p) 1.87853 -0.14663 95 Br 4 py Ryd( 5p) 0.00031 0.84643 96 Br 4 pz Cor( 2p) 1.99999 -55.28402 97 Br 4 pz Cor( 3p) 1.99996 -7.28657 98 Br 4 pz Val( 4p) 1.87853 -0.14663 99 Br 4 pz Ryd( 5p) 0.00031 0.84643 100 Br 4 dxy Cor( 3d) 1.99998 -2.47509 101 Br 4 dxy Ryd( 4d) 0.00180 0.72190 102 Br 4 dxz Cor( 3d) 1.99998 -2.47509 103 Br 4 dxz Ryd( 4d) 0.00180 0.72190 104 Br 4 dyz Cor( 3d) 1.99998 -2.47509 105 Br 4 dyz Ryd( 4d) 0.00180 0.72190 106 Br 4 dx2y2 Cor( 3d) 1.99999 -2.47504 107 Br 4 dx2y2 Ryd( 4d) 0.00104 0.66270 108 Br 4 dz2 Cor( 3d) 1.99999 -2.47504 109 Br 4 dz2 Ryd( 4d) 0.00104 0.66270 110 Br 5 S Cor( 1S) 2.00000 -476.42277 111 Br 5 S Cor( 2S) 1.99993 -67.82919 112 Br 5 S Cor( 3S) 1.99982 -8.14556 113 Br 5 S Val( 4S) 1.88999 -0.96705 114 Br 5 S Ryd( 5S) 0.00065 1.02009 115 Br 5 S Ryd( 8S) 0.00004 34.74475 116 Br 5 S Ryd( 7S) 0.00000 26.67076 117 Br 5 S Ryd( 6S) 0.00000 24.11981 118 Br 5 px Cor( 2p) 1.99999 -55.28402 119 Br 5 px Cor( 3p) 1.99996 -7.28657 120 Br 5 px Val( 4p) 1.87853 -0.14663 121 Br 5 px Ryd( 5p) 0.00031 0.84643 122 Br 5 py Cor( 2p) 1.99999 -55.28402 123 Br 5 py Cor( 3p) 1.99996 -7.28657 124 Br 5 py Val( 4p) 1.87853 -0.14663 125 Br 5 py Ryd( 5p) 0.00031 0.84643 126 Br 5 pz Cor( 2p) 1.99999 -55.28402 127 Br 5 pz Cor( 3p) 1.99996 -7.28657 128 Br 5 pz Val( 4p) 1.87853 -0.14663 129 Br 5 pz Ryd( 5p) 0.00031 0.84643 130 Br 5 dxy Cor( 3d) 1.99998 -2.47509 131 Br 5 dxy Ryd( 4d) 0.00180 0.72190 132 Br 5 dxz Cor( 3d) 1.99998 -2.47509 133 Br 5 dxz Ryd( 4d) 0.00180 0.72190 134 Br 5 dyz Cor( 3d) 1.99998 -2.47509 135 Br 5 dyz Ryd( 4d) 0.00180 0.72190 136 Br 5 dx2y2 Cor( 3d) 1.99999 -2.47504 137 Br 5 dx2y2 Ryd( 4d) 0.00104 0.66270 138 Br 5 dz2 Cor( 3d) 1.99999 -2.47504 139 Br 5 dz2 Ryd( 4d) 0.00104 0.66270 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.13689 9.99991 1.78113 0.08208 11.86311 Br 2 -0.53422 27.99955 7.52556 0.00911 35.53422 Br 3 -0.53422 27.99955 7.52556 0.00911 35.53422 Br 4 -0.53422 27.99955 7.52556 0.00911 35.53422 Br 5 -0.53422 27.99955 7.52556 0.00911 35.53422 ======================================================================= * Total * -1.00000 121.99812 31.88338 0.11851 154.00000 Natural Population -------------------------------------------------------- Core 121.99812 ( 99.9985% of 122) Valence 31.88338 ( 99.6356% of 32) Natural Minimal Basis 153.88149 ( 99.9230% of 154) Natural Rydberg Basis 0.11851 ( 0.0770% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.68)3p( 1.10)3d( 0.04)4p( 0.04) Br 2 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 3 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 4 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 5 [core]4S( 1.89)4p( 5.64)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) 1.90 153.40905 0.59095 61 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 121.99811 ( 99.998% of 122) Valence Lewis 31.41094 ( 98.159% of 32) ================== ============================ Total Lewis 153.40905 ( 99.616% of 154) ----------------------------------------------------- Valence non-Lewis 0.48286 ( 0.314% of 154) Rydberg non-Lewis 0.10809 ( 0.070% of 154) ================== ============================ Total non-Lewis 0.59095 ( 0.384% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97609) BD ( 1)Al 1 -Br 2 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0808 0.0808 0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 2 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 2. (1.97609) BD ( 1)Al 1 -Br 3 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0808 -0.0808 -0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 3. (1.97609) BD ( 1)Al 1 -Br 4 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 -0.0808 0.0808 -0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 4 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 4. (1.97609) BD ( 1)Al 1 -Br 5 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 -0.0808 -0.0808 0.0808 0.0000 0.0000 ( 82.75%) 0.9097*Br 5 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 5. (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 6. (1.99994) CR ( 2)Al 1 s(100.00%) 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 7. (1.99999) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 8. (1.99999) 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 9. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99982) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99996) CR ( 5)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 6)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99996) CR ( 7)Br 2 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 0.0001 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 17. (1.99999) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99996) CR ( 9)Br 2 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99998) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 0.0000 0.0000 23. (1.99999) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 24. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99982) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99996) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 29. (1.99999) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99996) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 31. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99996) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99998) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99998) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 0.0000 0.0000 37. (1.99999) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 38. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99993) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99982) CR ( 3)Br 4 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99996) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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 43. (1.99999) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99996) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 45. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99996) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99998) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99998) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99998) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99999) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 1.0000 0.0000 0.0000 0.0000 51. (1.99999) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 1.0000 0.0000 52. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99993) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99982) CR ( 3)Br 5 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99996) CR ( 5)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR ( 6)Br 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 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 58. (1.99996) CR ( 7)Br 5 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 0.0001 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 59. (1.99999) CR ( 8)Br 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 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 60. (1.99996) CR ( 9)Br 5 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99998) CR (10)Br 5 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99998) CR (11)Br 5 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99998) CR (12)Br 5 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 0.0000 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 64. (1.99999) CR (13)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 65. (1.99999) CR (14)Br 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 66. (1.98431) LP ( 1)Br 2 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.3085 0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0056 0.0000 -0.0056 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0000 67. (1.94616) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0001 -0.0001 0.0094 0.0001 -0.0095 -0.0002 0.0216 0.0000 -0.0003 68. (1.94616) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3987 0.0024 0.0000 0.0000 -0.4174 0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 -0.0056 0.0000 -0.0053 0.0000 -0.0003 0.0002 -0.0216 69. (1.98431) LP ( 1)Br 3 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 -0.0001 -0.3085 -0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0056 0.0000 0.0056 0.0000 0.0056 0.0000 0.0000 0.0000 0.0000 70. (1.94616) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 -0.0108 0.0001 0.0000 -0.0001 -0.0001 0.0094 0.0001 -0.0095 0.0002 -0.0216 0.0000 0.0003 71. (1.94616) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3987 -0.0024 0.0000 0.0000 0.4174 -0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 0.0056 0.0000 0.0053 0.0000 -0.0003 0.0002 -0.0216 72. (1.98431) LP ( 1)Br 4 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0056 0.0000 -0.0056 0.0000 0.0056 0.0000 0.0000 0.0000 0.0000 73. (1.94616) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 -0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 -0.0108 0.0001 0.0000 -0.0001 -0.0001 0.0094 -0.0001 0.0095 -0.0002 0.0216 0.0000 -0.0003 74. (1.94616) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3987 0.0024 0.0000 0.0000 0.4174 -0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 0.0056 0.0000 -0.0053 0.0000 0.0003 -0.0002 0.0216 75. (1.98431) LP ( 1)Br 5 s( 71.44%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.3085 0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 -0.0001 -0.3085 -0.0014 0.0000 0.0056 0.0000 0.0056 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0000 76. (1.94616) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 -0.0043 0.0000 0.0000 0.7014 -0.0042 0.0000 0.0000 0.0108 -0.0001 0.0000 0.0001 -0.0001 0.0094 -0.0001 0.0095 0.0002 -0.0216 0.0000 0.0003 77. (1.94616) LP ( 3)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3987 -0.0024 0.0000 0.0000 -0.4174 0.0025 0.0000 0.0000 0.8161 -0.0049 -0.0001 0.0109 0.0000 -0.0056 0.0000 0.0053 0.0000 0.0003 -0.0002 0.0216 78. (0.02584) RY*( 1)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6674 0.0000 0.0000 79. (0.02584) RY*( 2)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7227 0.0000 0.0000 0.0000 0.0000 0.6674 0.0000 0.0000 0.0000 80. (0.02584) RY*( 3)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7227 0.6674 0.0000 0.0000 0.0000 0.0000 81. (0.00693) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 82. (0.00693) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 83. (0.00278) RY*( 6)Al 1 s(100.00%) 0.0000 0.0000 -0.0078 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 84. (0.00208) RY*( 7)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.6846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7269 0.0000 0.0000 85. (0.00208) RY*( 8)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.6846 0.7269 0.0000 0.0000 0.0000 0.0000 86. (0.00208) RY*( 9)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.6846 0.0000 0.0000 0.0000 0.0000 0.7269 0.0000 0.0000 0.0000 87. (0.00000) RY*(10)Al 1 s(100.00%) 88. (0.00078) RY*( 1)Br 2 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.1506 0.0000 0.1506 0.0000 0.1506 0.0000 0.0000 0.0000 0.0000 89. (0.00037) RY*( 2)Br 2 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 0.0160 0.2412 0.0000 -0.5701 0.0000 0.5875 0.0000 -0.0174 0.0000 0.2388 0.0000 0.3899 90. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 0.0089 0.1350 0.0000 0.0000 0.0098 0.1478 0.0000 -0.3492 0.0000 -0.3191 0.0000 0.6683 0.0000 -0.3899 0.0000 0.2388 91. (0.00015) RY*( 4)Br 2 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.3816 0.0000 0.3816 0.0000 0.3816 0.0000 0.0000 0.0000 0.0000 92. (0.00011) RY*( 5)Br 2 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.4967 0.0000 0.0000 -0.0069 0.5013 0.0000 0.0000 0.0001 -0.0046 0.0000 0.0006 0.0000 -0.0666 0.0000 0.0660 0.0000 0.7022 0.0000 0.0056 93. (0.00011) RY*( 6)Br 2 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.2921 0.0000 0.0000 -0.0039 0.2841 0.0000 0.0000 0.0079 -0.5762 0.0000 0.0766 0.0000 -0.0377 0.0000 -0.0388 0.0000 -0.0056 0.0000 0.7022 94. (0.00001) RY*( 7)Br 2 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 95. (0.00001) RY*( 8)Br 2 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 96. (0.00000) RY*( 9)Br 2 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 97. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 98. (0.00001) RY*(11)Br 2 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 99. (0.00001) RY*(12)Br 2 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 100. (0.00078) RY*( 1)Br 3 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.1506 0.0000 -0.1506 0.0000 -0.1506 0.0000 0.0000 0.0000 0.0000 101. (0.00037) RY*( 2)Br 3 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 -0.0160 -0.2412 0.0000 0.5701 0.0000 0.5875 0.0000 -0.0174 0.0000 -0.2388 0.0000 -0.3899 102. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 0.0089 0.1350 0.0000 0.0000 -0.0098 -0.1478 0.0000 0.3492 0.0000 -0.3191 0.0000 0.6683 0.0000 0.3899 0.0000 -0.2388 103. (0.00015) RY*( 4)Br 3 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.3816 0.0000 -0.3816 0.0000 -0.3816 0.0000 0.0000 0.0000 0.0000 104. (0.00011) RY*( 5)Br 3 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.4967 0.0000 0.0000 0.0069 -0.5013 0.0000 0.0000 0.0001 -0.0046 0.0000 0.0006 0.0000 0.0666 0.0000 -0.0660 0.0000 0.7022 0.0000 0.0056 105. (0.00011) RY*( 6)Br 3 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.2921 0.0000 0.0000 0.0039 -0.2841 0.0000 0.0000 0.0079 -0.5762 0.0000 0.0766 0.0000 0.0377 0.0000 0.0388 0.0000 -0.0056 0.0000 0.7022 106. (0.00001) RY*( 7)Br 3 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 107. (0.00001) RY*( 8)Br 3 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 108. (0.00000) RY*( 9)Br 3 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 109. (0.00000) RY*(10)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 110. (0.00001) RY*(11)Br 3 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 111. (0.00001) RY*(12)Br 3 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 112. (0.00078) RY*( 1)Br 4 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 -0.1506 0.0000 0.1506 0.0000 -0.1506 0.0000 0.0000 0.0000 0.0000 113. (0.00037) RY*( 2)Br 4 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 -0.0160 -0.2412 0.0000 0.5701 0.0000 0.5875 0.0000 0.0174 0.0000 0.2388 0.0000 0.3899 114. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 -0.0089 -0.1350 0.0000 0.0000 0.0098 0.1478 0.0000 -0.3492 0.0000 0.3191 0.0000 0.6683 0.0000 0.3899 0.0000 -0.2388 115. (0.00015) RY*( 4)Br 4 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 -0.3816 0.0000 0.3816 0.0000 -0.3816 0.0000 0.0000 0.0000 0.0000 116. (0.00011) RY*( 5)Br 4 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.4967 0.0000 0.0000 -0.0069 0.5013 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.0006 0.0000 -0.0666 0.0000 -0.0660 0.0000 0.7022 0.0000 0.0056 117. (0.00011) RY*( 6)Br 4 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.2921 0.0000 0.0000 -0.0039 0.2841 0.0000 0.0000 -0.0079 0.5762 0.0000 -0.0766 0.0000 -0.0377 0.0000 0.0388 0.0000 -0.0056 0.0000 0.7022 118. (0.00001) RY*( 7)Br 4 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 119. (0.00001) RY*( 8)Br 4 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 120. (0.00000) RY*( 9)Br 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 121. (0.00000) RY*(10)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 122. (0.00001) RY*(11)Br 4 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 123. (0.00001) RY*(12)Br 4 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 124. (0.00078) RY*( 1)Br 5 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0058 0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 0.0000 -0.0058 -0.2463 0.0000 -0.1506 0.0000 -0.1506 0.0000 0.1506 0.0000 0.0000 0.0000 0.0000 125. (0.00037) RY*( 2)Br 5 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0074 0.0000 0.0000 -0.0164 -0.2486 0.0000 0.0000 0.0160 0.2412 0.0000 -0.5701 0.0000 0.5875 0.0000 0.0174 0.0000 -0.2388 0.0000 -0.3899 126. (0.00037) RY*( 3)Br 5 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.2828 0.0000 0.0000 -0.0089 -0.1350 0.0000 0.0000 -0.0098 -0.1478 0.0000 0.3492 0.0000 0.3191 0.0000 0.6683 0.0000 -0.3899 0.0000 0.2388 127. (0.00015) RY*( 4)Br 5 s( 5.55%)p 9.15( 50.77%)d 7.88( 43.68%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1637 0.0436 0.0000 0.0000 0.0000 0.0245 -0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 0.0000 -0.0245 0.4107 0.0000 -0.3816 0.0000 -0.3816 0.0000 0.3816 0.0000 0.0000 0.0000 0.0000 128. (0.00011) RY*( 5)Br 5 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.4967 0.0000 0.0000 0.0069 -0.5013 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.0006 0.0000 0.0666 0.0000 0.0660 0.0000 0.7022 0.0000 0.0056 129. (0.00011) RY*( 6)Br 5 s( 0.00%)p 1.00( 49.81%)d 1.01( 50.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.2921 0.0000 0.0000 0.0039 -0.2841 0.0000 0.0000 -0.0079 0.5762 0.0000 -0.0766 0.0000 0.0377 0.0000 -0.0388 0.0000 -0.0056 0.0000 0.7022 130. (0.00001) RY*( 7)Br 5 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 131. (0.00001) RY*( 8)Br 5 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 132. (0.00000) RY*( 9)Br 5 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 133. (0.00000) RY*(10)Br 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 134. (0.00001) RY*(11)Br 5 s( 7.03%)p 5.06( 35.57%)d 8.17( 57.40%) 135. (0.00001) RY*(12)Br 5 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 136. (0.12072) BD*( 1)Al 1 -Br 2 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0000 0.4912 0.0474 0.0808 0.0808 0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 2 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 137. (0.12072) BD*( 1)Al 1 -Br 3 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0808 -0.0808 -0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0279 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 138. (0.12072) BD*( 1)Al 1 -Br 4 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.4912 -0.0474 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 -0.0808 0.0808 -0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 4 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 0.0279 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 139. (0.12072) BD*( 1)Al 1 -Br 5 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.4912 0.0474 0.0000 -0.4912 -0.0474 0.0000 -0.4912 -0.0474 -0.0808 -0.0808 0.0808 0.0000 0.0000 ( 17.25%) -0.4153*Br 5 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.4872 -0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 0.0000 0.4872 0.0092 0.0000 -0.0279 0.0000 -0.0279 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 66. LP ( 1)Br 2 -- -- 54.7 45.0 -- -- -- -- 67. LP ( 2)Br 2 -- -- 89.4 135.4 -- -- -- -- 68. LP ( 3)Br 2 -- -- 35.3 226.3 -- -- -- -- 69. LP ( 1)Br 3 -- -- 54.7 225.0 -- -- -- -- 70. LP ( 2)Br 3 -- -- 90.6 135.4 -- -- -- -- 71. LP ( 3)Br 3 -- -- 35.3 46.3 -- -- -- -- 72. LP ( 1)Br 4 -- -- 125.3 135.0 -- -- -- -- 73. LP ( 2)Br 4 -- -- 90.6 44.6 -- -- -- -- 74. LP ( 3)Br 4 -- -- 35.3 133.7 -- -- -- -- 75. LP ( 1)Br 5 -- -- 125.3 315.0 -- -- -- -- 76. LP ( 2)Br 5 -- -- 89.4 44.6 -- -- -- -- 77. LP ( 3)Br 5 -- -- 35.3 313.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 0.73 1.08 0.025 1. BD ( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.73 1.08 0.025 1. BD ( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 0.73 1.08 0.025 1. BD ( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 0.73 1.08 0.025 2. BD ( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 0.73 1.08 0.025 2. BD ( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 0.73 1.08 0.025 2. BD ( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 0.73 1.08 0.025 3. BD ( 1)Al 1 -Br 4 / 79. RY*( 2)Al 1 0.73 1.08 0.025 3. BD ( 1)Al 1 -Br 4 / 80. RY*( 3)Al 1 0.73 1.08 0.025 3. BD ( 1)Al 1 -Br 4 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 0.73 1.08 0.025 4. BD ( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 0.73 1.08 0.025 4. BD ( 1)Al 1 -Br 5 / 80. RY*( 3)Al 1 0.73 1.08 0.025 4. BD ( 1)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 11. CR ( 2)Br 2 / 78. RY*( 1)Al 1 1.19 68.41 0.256 11. CR ( 2)Br 2 / 79. RY*( 2)Al 1 1.19 68.41 0.256 11. CR ( 2)Br 2 / 80. RY*( 3)Al 1 1.19 68.41 0.256 11. CR ( 2)Br 2 / 83. RY*( 6)Al 1 0.91 68.09 0.223 25. CR ( 2)Br 3 / 78. RY*( 1)Al 1 1.19 68.41 0.256 25. CR ( 2)Br 3 / 79. RY*( 2)Al 1 1.19 68.41 0.256 25. CR ( 2)Br 3 / 80. RY*( 3)Al 1 1.19 68.41 0.256 25. CR ( 2)Br 3 / 83. RY*( 6)Al 1 0.91 68.09 0.223 39. CR ( 2)Br 4 / 78. RY*( 1)Al 1 1.19 68.41 0.256 39. CR ( 2)Br 4 / 79. RY*( 2)Al 1 1.19 68.41 0.256 39. CR ( 2)Br 4 / 80. RY*( 3)Al 1 1.19 68.41 0.256 39. CR ( 2)Br 4 / 83. RY*( 6)Al 1 0.91 68.09 0.223 53. CR ( 2)Br 5 / 78. RY*( 1)Al 1 1.19 68.41 0.256 53. CR ( 2)Br 5 / 79. RY*( 2)Al 1 1.19 68.41 0.256 53. CR ( 2)Br 5 / 80. RY*( 3)Al 1 1.19 68.41 0.256 53. CR ( 2)Br 5 / 83. RY*( 6)Al 1 0.91 68.09 0.223 66. LP ( 1)Br 2 / 78. RY*( 1)Al 1 1.74 1.33 0.043 66. LP ( 1)Br 2 / 79. RY*( 2)Al 1 1.74 1.33 0.043 66. LP ( 1)Br 2 / 80. RY*( 3)Al 1 1.74 1.33 0.043 66. LP ( 1)Br 2 / 83. RY*( 6)Al 1 0.69 1.02 0.024 67. LP ( 2)Br 2 / 81. RY*( 4)Al 1 0.79 0.85 0.023 67. LP ( 2)Br 2 /138. BD*( 1)Al 1 -Br 4 4.93 0.38 0.039 67. LP ( 2)Br 2 /139. BD*( 1)Al 1 -Br 5 5.08 0.38 0.040 68. LP ( 3)Br 2 / 82. RY*( 5)Al 1 0.79 0.85 0.023 68. LP ( 3)Br 2 /137. BD*( 1)Al 1 -Br 3 6.67 0.38 0.046 68. LP ( 3)Br 2 /138. BD*( 1)Al 1 -Br 4 1.75 0.38 0.023 68. LP ( 3)Br 2 /139. BD*( 1)Al 1 -Br 5 1.59 0.38 0.022 69. LP ( 1)Br 3 / 78. RY*( 1)Al 1 1.74 1.33 0.043 69. LP ( 1)Br 3 / 79. RY*( 2)Al 1 1.74 1.33 0.043 69. LP ( 1)Br 3 / 80. RY*( 3)Al 1 1.74 1.33 0.043 69. LP ( 1)Br 3 / 83. RY*( 6)Al 1 0.69 1.02 0.024 70. LP ( 2)Br 3 / 81. RY*( 4)Al 1 0.79 0.85 0.023 70. LP ( 2)Br 3 /138. BD*( 1)Al 1 -Br 4 5.08 0.38 0.040 70. LP ( 2)Br 3 /139. BD*( 1)Al 1 -Br 5 4.93 0.38 0.039 71. LP ( 3)Br 3 / 82. RY*( 5)Al 1 0.79 0.85 0.023 71. LP ( 3)Br 3 /136. BD*( 1)Al 1 -Br 2 6.67 0.38 0.046 71. LP ( 3)Br 3 /138. BD*( 1)Al 1 -Br 4 1.59 0.38 0.022 71. LP ( 3)Br 3 /139. BD*( 1)Al 1 -Br 5 1.75 0.38 0.023 72. LP ( 1)Br 4 / 78. RY*( 1)Al 1 1.74 1.33 0.043 72. LP ( 1)Br 4 / 79. RY*( 2)Al 1 1.74 1.33 0.043 72. LP ( 1)Br 4 / 80. RY*( 3)Al 1 1.74 1.33 0.043 72. LP ( 1)Br 4 / 83. RY*( 6)Al 1 0.69 1.02 0.024 73. LP ( 2)Br 4 / 81. RY*( 4)Al 1 0.79 0.85 0.023 73. LP ( 2)Br 4 /136. BD*( 1)Al 1 -Br 2 4.93 0.38 0.039 73. LP ( 2)Br 4 /137. BD*( 1)Al 1 -Br 3 5.08 0.38 0.040 74. LP ( 3)Br 4 / 82. RY*( 5)Al 1 0.79 0.85 0.023 74. LP ( 3)Br 4 /136. BD*( 1)Al 1 -Br 2 1.75 0.38 0.023 74. LP ( 3)Br 4 /137. BD*( 1)Al 1 -Br 3 1.59 0.38 0.022 74. LP ( 3)Br 4 /139. BD*( 1)Al 1 -Br 5 6.67 0.38 0.046 75. LP ( 1)Br 5 / 78. RY*( 1)Al 1 1.74 1.33 0.043 75. LP ( 1)Br 5 / 79. RY*( 2)Al 1 1.74 1.33 0.043 75. LP ( 1)Br 5 / 80. RY*( 3)Al 1 1.74 1.33 0.043 75. LP ( 1)Br 5 / 83. RY*( 6)Al 1 0.69 1.02 0.024 76. LP ( 2)Br 5 / 81. RY*( 4)Al 1 0.79 0.85 0.023 76. LP ( 2)Br 5 /136. BD*( 1)Al 1 -Br 2 5.08 0.38 0.040 76. LP ( 2)Br 5 /137. BD*( 1)Al 1 -Br 3 4.93 0.38 0.039 77. LP ( 3)Br 5 / 82. RY*( 5)Al 1 0.79 0.85 0.023 77. LP ( 3)Br 5 /136. BD*( 1)Al 1 -Br 2 1.59 0.38 0.022 77. LP ( 3)Br 5 /137. BD*( 1)Al 1 -Br 3 1.75 0.38 0.023 77. LP ( 3)Br 5 /138. BD*( 1)Al 1 -Br 4 6.67 0.38 0.046 136. BD*( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 1.60 0.33 0.076 136. BD*( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 1.60 0.33 0.076 136. BD*( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 1.60 0.33 0.076 136. BD*( 1)Al 1 -Br 2 / 91. RY*( 4)Br 2 1.64 0.48 0.102 137. BD*( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 1.60 0.33 0.076 137. BD*( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 1.60 0.33 0.076 137. BD*( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 1.60 0.33 0.076 137. BD*( 1)Al 1 -Br 3 /103. RY*( 4)Br 3 1.64 0.48 0.102 138. BD*( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 1.60 0.33 0.076 138. BD*( 1)Al 1 -Br 4 / 79. RY*( 2)Al 1 1.60 0.33 0.076 138. BD*( 1)Al 1 -Br 4 / 80. RY*( 3)Al 1 1.60 0.33 0.076 138. BD*( 1)Al 1 -Br 4 /115. RY*( 4)Br 4 1.64 0.48 0.102 139. BD*( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 1.60 0.33 0.076 139. BD*( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 1.60 0.33 0.076 139. BD*( 1)Al 1 -Br 5 / 80. RY*( 3)Al 1 1.60 0.33 0.076 139. BD*( 1)Al 1 -Br 5 /127. RY*( 4)Br 5 1.64 0.48 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Al 1 -Br 2 1.97609 -0.50812 137(g),138(g),139(g),78(g) 79(g),80(g) 2. BD ( 1)Al 1 -Br 3 1.97609 -0.50812 136(g),138(g),139(g),78(g) 79(g),80(g) 3. BD ( 1)Al 1 -Br 4 1.97609 -0.50812 136(g),137(g),139(g),78(g) 79(g),80(g) 4. BD ( 1)Al 1 -Br 5 1.97609 -0.50812 136(g),137(g),138(g),78(g) 79(g),80(g) 5. CR ( 1)Al 1 2.00000 -54.45128 6. CR ( 2)Al 1 1.99994 -5.53129 7. CR ( 3)Al 1 1.99999 -2.59561 8. CR ( 4)Al 1 1.99999 -2.59561 9. CR ( 5)Al 1 1.99999 -2.59561 10. CR ( 1)Br 2 2.00000 -476.42277 11. CR ( 2)Br 2 1.99993 -67.83007 78(v),79(v),80(v),83(v) 12. CR ( 3)Br 2 1.99982 -8.14621 13. CR ( 4)Br 2 1.99999 -55.28402 14. CR ( 5)Br 2 1.99996 -7.28657 15. CR ( 6)Br 2 1.99999 -55.28402 16. CR ( 7)Br 2 1.99996 -7.28657 17. CR ( 8)Br 2 1.99999 -55.28402 18. CR ( 9)Br 2 1.99996 -7.28657 19. CR ( 10)Br 2 1.99998 -2.47509 20. CR ( 11)Br 2 1.99998 -2.47509 21. CR ( 12)Br 2 1.99998 -2.47509 22. CR ( 13)Br 2 1.99999 -2.47504 23. CR ( 14)Br 2 1.99999 -2.47504 24. CR ( 1)Br 3 2.00000 -476.42277 25. CR ( 2)Br 3 1.99993 -67.83007 78(v),79(v),80(v),83(v) 26. CR ( 3)Br 3 1.99982 -8.14621 27. CR ( 4)Br 3 1.99999 -55.28402 28. CR ( 5)Br 3 1.99996 -7.28657 29. CR ( 6)Br 3 1.99999 -55.28402 30. CR ( 7)Br 3 1.99996 -7.28657 31. CR ( 8)Br 3 1.99999 -55.28402 32. CR ( 9)Br 3 1.99996 -7.28657 33. CR ( 10)Br 3 1.99998 -2.47509 34. CR ( 11)Br 3 1.99998 -2.47509 35. CR ( 12)Br 3 1.99998 -2.47509 36. CR ( 13)Br 3 1.99999 -2.47504 37. CR ( 14)Br 3 1.99999 -2.47504 38. CR ( 1)Br 4 2.00000 -476.42277 39. CR ( 2)Br 4 1.99993 -67.83007 78(v),79(v),80(v),83(v) 40. CR ( 3)Br 4 1.99982 -8.14621 41. CR ( 4)Br 4 1.99999 -55.28402 42. CR ( 5)Br 4 1.99996 -7.28657 43. CR ( 6)Br 4 1.99999 -55.28402 44. CR ( 7)Br 4 1.99996 -7.28657 45. CR ( 8)Br 4 1.99999 -55.28402 46. CR ( 9)Br 4 1.99996 -7.28657 47. CR ( 10)Br 4 1.99998 -2.47509 48. CR ( 11)Br 4 1.99998 -2.47509 49. CR ( 12)Br 4 1.99998 -2.47509 50. CR ( 13)Br 4 1.99999 -2.47504 51. CR ( 14)Br 4 1.99999 -2.47504 52. CR ( 1)Br 5 2.00000 -476.42277 53. CR ( 2)Br 5 1.99993 -67.83007 78(v),79(v),80(v),83(v) 54. CR ( 3)Br 5 1.99982 -8.14621 55. CR ( 4)Br 5 1.99999 -55.28402 56. CR ( 5)Br 5 1.99996 -7.28657 57. CR ( 6)Br 5 1.99999 -55.28402 58. CR ( 7)Br 5 1.99996 -7.28657 59. CR ( 8)Br 5 1.99999 -55.28402 60. CR ( 9)Br 5 1.99996 -7.28657 61. CR ( 10)Br 5 1.99998 -2.47509 62. CR ( 11)Br 5 1.99998 -2.47509 63. CR ( 12)Br 5 1.99998 -2.47509 64. CR ( 13)Br 5 1.99999 -2.47504 65. CR ( 14)Br 5 1.99999 -2.47504 66. LP ( 1)Br 2 1.98431 -0.75485 78(v),79(v),80(v),83(v) 67. LP ( 2)Br 2 1.94616 -0.13817 139(v),138(v),81(v) 68. LP ( 3)Br 2 1.94616 -0.13817 137(v),138(v),139(v),82(v) 69. LP ( 1)Br 3 1.98431 -0.75485 78(v),79(v),80(v),83(v) 70. LP ( 2)Br 3 1.94616 -0.13817 138(v),139(v),81(v) 71. LP ( 3)Br 3 1.94616 -0.13817 136(v),139(v),138(v),82(v) 72. LP ( 1)Br 4 1.98431 -0.75485 78(v),79(v),80(v),83(v) 73. LP ( 2)Br 4 1.94616 -0.13817 137(v),136(v),81(v) 74. LP ( 3)Br 4 1.94616 -0.13817 139(v),136(v),137(v),82(v) 75. LP ( 1)Br 5 1.98431 -0.75485 78(v),79(v),80(v),83(v) 76. LP ( 2)Br 5 1.94616 -0.13817 136(v),137(v),81(v) 77. LP ( 3)Br 5 1.94616 -0.13817 138(v),137(v),136(v),82(v) 78. RY*( 1)Al 1 0.02584 0.57561 79. RY*( 2)Al 1 0.02584 0.57561 80. RY*( 3)Al 1 0.02584 0.57561 81. RY*( 4)Al 1 0.00693 0.71298 82. RY*( 5)Al 1 0.00693 0.71298 83. RY*( 6)Al 1 0.00278 0.26288 84. RY*( 7)Al 1 0.00208 0.59941 85. RY*( 8)Al 1 0.00208 0.59941 86. RY*( 9)Al 1 0.00208 0.59941 87. RY*( 10)Al 1 0.00000 2.19056 88. RY*( 1)Br 2 0.00078 1.30616 89. RY*( 2)Br 2 0.00037 0.70338 90. RY*( 3)Br 2 0.00037 0.70338 91. RY*( 4)Br 2 0.00015 0.72352 92. RY*( 5)Br 2 0.00011 0.65332 93. RY*( 6)Br 2 0.00011 0.65332 94. RY*( 7)Br 2 0.00001 0.91348 95. RY*( 8)Br 2 0.00001 34.29684 96. RY*( 9)Br 2 0.00000 26.77390 97. RY*( 10)Br 2 0.00000 24.01069 98. RY*( 11)Br 2 0.00001 0.92918 99. RY*( 12)Br 2 0.00001 0.91668 100. RY*( 1)Br 3 0.00078 1.30616 101. RY*( 2)Br 3 0.00037 0.70338 102. RY*( 3)Br 3 0.00037 0.70338 103. RY*( 4)Br 3 0.00015 0.72352 104. RY*( 5)Br 3 0.00011 0.65332 105. RY*( 6)Br 3 0.00011 0.65332 106. RY*( 7)Br 3 0.00001 0.91348 107. RY*( 8)Br 3 0.00001 34.29683 108. RY*( 9)Br 3 0.00000 26.77388 109. RY*( 10)Br 3 0.00000 24.01071 110. RY*( 11)Br 3 0.00001 0.92918 111. RY*( 12)Br 3 0.00001 0.91668 112. RY*( 1)Br 4 0.00078 1.30616 113. RY*( 2)Br 4 0.00037 0.70338 114. RY*( 3)Br 4 0.00037 0.70338 115. RY*( 4)Br 4 0.00015 0.72352 116. RY*( 5)Br 4 0.00011 0.65332 117. RY*( 6)Br 4 0.00011 0.65332 118. RY*( 7)Br 4 0.00001 0.91348 119. RY*( 8)Br 4 0.00001 34.29682 120. RY*( 9)Br 4 0.00000 26.77388 121. RY*( 10)Br 4 0.00000 24.01071 122. RY*( 11)Br 4 0.00001 0.92918 123. RY*( 12)Br 4 0.00001 0.91668 124. RY*( 1)Br 5 0.00078 1.30616 125. RY*( 2)Br 5 0.00037 0.70338 126. RY*( 3)Br 5 0.00037 0.70338 127. RY*( 4)Br 5 0.00015 0.72352 128. RY*( 5)Br 5 0.00011 0.65332 129. RY*( 6)Br 5 0.00011 0.65332 130. RY*( 7)Br 5 0.00001 0.91348 131. RY*( 8)Br 5 0.00001 34.29682 132. RY*( 9)Br 5 0.00000 26.77388 133. RY*( 10)Br 5 0.00000 24.01071 134. RY*( 11)Br 5 0.00001 0.92918 135. RY*( 12)Br 5 0.00001 0.91668 136. BD*( 1)Al 1 -Br 2 0.12072 0.24464 137(g),139(g),138(g),91(g) 78(g),79(g),80(g) 137. BD*( 1)Al 1 -Br 3 0.12072 0.24464 136(g),139(g),138(g),103(g) 78(g),79(g),80(g) 138. BD*( 1)Al 1 -Br 4 0.12072 0.24464 139(g),136(g),137(g),115(g) 78(g),79(g),80(g) 139. BD*( 1)Al 1 -Br 5 0.12072 0.24464 138(g),136(g),137(g),127(g) 78(g),79(g),80(g) ------------------------------- Total Lewis 153.40905 ( 99.6163%) Valence non-Lewis 0.48286 ( 0.3135%) Rydberg non-Lewis 0.10809 ( 0.0702%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3948 -3.3947 -3.3946 -0.0086 -0.0082 -0.0078 Low frequencies --- 70.8846 70.8846 102.5947 Diagonal vibrational polarizability: 24.3340190 24.3340170 24.3340163 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 E E T2 Frequencies -- 70.8846 70.8846 102.5947 Red. masses -- 78.9183 78.9183 67.0494 Frc consts -- 0.2336 0.2336 0.4158 IR Inten -- 0.0000 0.0000 1.4023 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.45 -0.11 2 35 -0.23 0.41 -0.18 -0.34 -0.03 0.37 0.21 -0.02 0.38 3 35 0.23 -0.41 -0.18 0.34 0.03 0.37 0.35 0.11 -0.36 4 35 0.23 0.41 0.18 0.34 -0.03 -0.37 -0.37 -0.05 -0.20 5 35 -0.23 -0.41 0.18 -0.34 0.03 -0.37 -0.23 -0.19 0.22 4 5 6 T2 T2 A1 Frequencies -- 102.5947 102.5947 206.1883 Red. masses -- 67.0494 67.0494 78.9183 Frc consts -- 0.4158 0.4158 1.9768 IR Inten -- 1.4023 1.4023 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 0.13 0.46 0.46 -0.11 0.09 0.00 0.00 0.00 2 35 0.38 0.25 0.01 -0.05 0.36 0.22 -0.29 -0.29 -0.29 3 35 -0.21 -0.34 -0.08 -0.17 0.25 -0.23 0.29 0.29 -0.29 4 35 0.22 -0.27 -0.16 0.09 -0.34 0.36 0.29 -0.29 0.29 5 35 -0.37 0.32 0.08 -0.03 -0.23 -0.37 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 408.4539 408.4539 408.4539 Red. masses -- 30.3963 30.3963 30.3963 Frc consts -- 2.9878 2.9878 2.9878 IR Inten -- 128.6310 128.6310 128.6310 Atom AN X Y Z X Y Z X Y Z 1 13 0.42 0.58 0.65 0.84 -0.44 -0.16 -0.20 -0.64 0.70 2 35 -0.12 -0.13 -0.13 -0.03 -0.01 -0.02 0.01 0.02 0.00 3 35 -0.03 -0.03 0.02 -0.05 -0.03 0.04 0.11 0.12 -0.12 4 35 -0.04 0.03 -0.04 -0.09 0.09 -0.08 -0.08 0.09 -0.09 5 35 0.05 -0.07 -0.07 -0.12 0.11 0.11 0.02 -0.01 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Molecular mass: 342.65489 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4066.335834066.335834066.33583 X -0.13269 0.07748 0.98812 Y 0.14784 0.98733 -0.05756 Z 0.98007 -0.13845 0.14246 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02130 0.02130 0.02130 Rotational constants (GHZ): 0.44382 0.44382 0.44382 Zero-point vibrational energy 11251.5 (Joules/Mol) 2.68917 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.99 101.99 147.61 147.61 147.61 (Kelvin) 296.66 587.67 587.67 587.67 Zero-point correction= 0.004285 (Hartree/Particle) Thermal correction to Energy= 0.012346 Thermal correction to Enthalpy= 0.013290 Thermal correction to Gibbs Free Energy= -0.031548 Sum of electronic and zero-point Energies= -10529.666951 Sum of electronic and thermal Energies= -10529.658891 Sum of electronic and thermal Enthalpies= -10529.657947 Sum of electronic and thermal Free Energies= -10529.702785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.747 21.925 94.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.389 Rotational 0.889 2.981 27.637 Vibrational 5.970 15.964 23.344 Vibration 1 0.598 1.968 4.129 Vibration 2 0.598 1.968 4.129 Vibration 3 0.605 1.947 3.404 Vibration 4 0.605 1.947 3.404 Vibration 5 0.605 1.947 3.404 Vibration 6 0.641 1.831 2.077 Vibration 7 0.773 1.452 0.932 Vibration 8 0.773 1.452 0.932 Vibration 9 0.773 1.452 0.932 Q Log10(Q) Ln(Q) Total Bot 0.324536D+15 14.511263 33.413419 Total V=0 0.303695D+17 16.482438 37.952215 Vib (Bot) 0.532173D+01 0.726053 1.671798 Vib (Bot) 1 0.290921D+01 0.463775 1.067881 Vib (Bot) 2 0.290921D+01 0.463775 1.067881 Vib (Bot) 3 0.199936D+01 0.300891 0.692826 Vib (Bot) 4 0.199936D+01 0.300891 0.692826 Vib (Bot) 5 0.199936D+01 0.300891 0.692826 Vib (Bot) 6 0.964736D+00 -0.015592 -0.035901 Vib (Bot) 7 0.433652D+00 -0.362859 -0.835514 Vib (Bot) 8 0.433651D+00 -0.362859 -0.835514 Vib (Bot) 9 0.433651D+00 -0.362859 -0.835514 Vib (V=0) 0.497997D+03 2.697227 6.210595 Vib (V=0) 1 0.345186D+01 0.538054 1.238914 Vib (V=0) 2 0.345186D+01 0.538053 1.238914 Vib (V=0) 3 0.256093D+01 0.408398 0.940371 Vib (V=0) 4 0.256093D+01 0.408398 0.940371 Vib (V=0) 5 0.256093D+01 0.408398 0.940371 Vib (V=0) 6 0.158661D+01 0.200469 0.461598 Vib (V=0) 7 0.116186D+01 0.065152 0.150019 Vib (V=0) 8 0.116186D+01 0.065152 0.150019 Vib (V=0) 9 0.116186D+01 0.065152 0.150019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.249311D+09 8.396741 19.334210 Rotational 0.244608D+06 5.388470 12.407411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 35 0.000002239 0.000003879 0.000001583 3 35 -0.000004479 0.000000000 0.000001583 4 35 0.000002239 -0.000003879 0.000001583 5 35 0.000000000 0.000000000 -0.000004750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004750 RMS 0.000002453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004750 RMS 0.000002539 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10742 R2 0.00652 0.10742 R3 0.00652 0.00652 0.10742 R4 0.00652 0.00652 0.00652 0.10742 A1 0.00168 0.00168 -0.00105 -0.00230 0.01519 A2 0.00263 -0.00068 0.00293 -0.00488 -0.00554 A3 0.00514 -0.00413 -0.00457 0.00355 -0.00961 A4 -0.00068 0.00263 0.00293 -0.00488 -0.00554 A5 -0.00413 0.00514 -0.00457 0.00355 -0.00961 A6 -0.00465 -0.00465 0.00434 0.00496 0.01513 D1 -0.00325 -0.00325 -0.00230 0.00880 -0.01181 D2 0.00268 0.00268 -0.00689 0.00153 0.00682 D3 -0.00353 0.00621 -0.00344 0.00077 0.00341 D4 -0.00621 0.00353 0.00344 -0.00077 -0.00341 A2 A3 A4 A5 A6 A2 0.02984 A3 -0.01744 0.05825 A4 0.00055 0.01482 0.02984 A5 0.01482 -0.02623 -0.01744 0.05825 A6 -0.02222 -0.01979 -0.02222 -0.01979 0.06889 D1 -0.01182 0.01338 -0.01182 0.01338 0.00868 D2 -0.00840 0.00784 -0.00840 0.00784 -0.00570 D3 -0.01226 -0.00219 0.00387 0.01003 -0.00285 D4 -0.00387 -0.01003 0.01226 0.00219 0.00285 D1 D2 D3 D4 D1 0.02894 D2 0.00193 0.01795 D3 0.00096 0.00898 0.01811 D4 -0.00096 -0.00898 0.00913 0.01811 ITU= 0 Eigenvalues --- 0.03459 0.03923 0.05940 0.09276 0.09354 Eigenvalues --- 0.10659 0.10914 0.11082 0.12697 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39570 0.00000 0.00000 -0.00004 -0.00004 4.39567 R2 4.39570 0.00000 0.00000 -0.00004 -0.00004 4.39567 R3 4.39570 0.00000 0.00000 -0.00004 -0.00004 4.39567 R4 4.39570 0.00000 0.00000 -0.00004 -0.00004 4.39567 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-3.554733D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3261 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3261 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3261 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|Al1Br4(1-)|J G718|22-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||GJS_Al||-1,1|Al,-1.4551083454,0.6656346677,0.000 0000023|Br,-2.551645039,-1.2336226022,-0.7753685258|Br,0.7379650418,0. 6656346706,-0.775368536|Br,-2.5516450451,2.5648919328,-0.775368529|Br, -1.4551083393,0.6656346697,2.3261056001||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-10529.6712368|RMSD=1.278e-009|RMSF=2.453e-006|ZeroPoint=0.0 042855|Thermal=0.0123456|Dipole=0.,0.,0.|DipoleDeriv=1.6992446,0.,0.,0 .,1.6992446,0.,0.,0.,1.6992446,-0.5923315,-0.2857179,-0.1166438,-0.285 7179,-0.9222501,-0.2020331,-0.1166438,-0.2020331,-0.5098519,-1.0872094 ,0.,0.2332877,0.,-0.4273722,0.,0.2332877,0.,-0.5098519,-0.5923315,0.28 57179,-0.1166438,0.2857179,-0.9222501,0.2020331,-0.1166438,0.2020331,- 0.5098519,-0.4273722,0.,0.,0.,-0.4273722,0.,0.,0.,-1.169689|Polar=87.4 496771,0.,87.4496771,0.,0.,87.4496771|PG=TD [O(Al1),4C3(Br1)]|NImag=0| |0.14225960,-0.00000002,0.14225957,0.,0.,0.14225957,-0.02630941,-0.032 06192,-0.01308922,0.03048237,-0.03206192,-0.06333132,-0.02267120,0.038 07286,0.07444513,-0.01308922,-0.02267120,-0.01705393,0.01554318,0.0269 2158,0.01949169,-0.08184232,0.,0.02617846,-0.00655040,-0.00443437,-0.0 0004069,0.09642655,0.,-0.00779845,0.,-0.00542376,-0.00085881,0.0007700 8,0.,0.00850100,0.02617846,0.,-0.01705393,-0.00064656,0.00042028,0.001 50103,-0.03108638,0.,0.01949169,-0.02630941,0.03206193,-0.01308923,0.0 0198699,-0.00049469,0.00068725,-0.00655040,0.00542376,-0.00064656,0.03 048238,0.03206193,-0.06333134,0.02267121,0.00049469,-0.00939619,0.0003 4980,0.00443437,-0.00085881,-0.00042028,-0.03807288,0.07444515,-0.0130 8923,0.02267121,-0.01705393,0.00068725,-0.00034980,0.00150103,-0.00004 069,-0.00077008,0.00150103,0.01554319,-0.02692159,0.01949169,-0.007798 45,0.,0.,0.00039044,-0.00108188,-0.00310052,-0.00148343,0.,0.00620104, 0.00039044,0.00108188,-0.00310052,0.00850100,0.,-0.00779845,0.,-0.0010 8188,-0.00085881,-0.00537026,0.,0.00101507,0.,0.00108188,-0.00085881,0 .00537026,0.,0.00850100,0.,0.,-0.09109777,-0.00249465,-0.00432086,-0.0 0543981,0.00498929,0.,-0.00543981,-0.00249465,0.00432086,-0.00543981,0 .,0.,0.10741721||0.,0.,0.,-0.00000224,-0.00000388,-0.00000158,0.000004 48,0.,-0.00000158,-0.00000224,0.00000388,-0.00000158,0.,0.,0.00000475| ||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:17:41 2019.