Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. 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 15-Mar-2018 ****************************************** %chk=H:\1styearlab\yht17_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; ------------------- AlBr4- optimisation ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Br 0. 0. 2.28 Br 0. -2.1496 -0.76 Br -1.86161 1.0748 -0.76 Br 1.86161 1.0748 -0.76 Al 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.28 estimate D2E/DX2 ! ! R2 R(2,5) 2.28 estimate D2E/DX2 ! ! R3 R(3,5) 2.28 estimate D2E/DX2 ! ! R4 R(4,5) 2.28 estimate D2E/DX2 ! ! A1 A(1,5,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,5,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,5,4) 109.4712 estimate D2E/DX2 ! ! A4 A(2,5,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,5,4) 109.4712 estimate D2E/DX2 ! ! A6 A(3,5,4) 109.4712 estimate D2E/DX2 ! ! D1 D(1,5,3,2) -120.0 estimate D2E/DX2 ! ! D2 D(1,5,4,2) 120.0 estimate D2E/DX2 ! ! D3 D(1,5,4,3) -120.0 estimate D2E/DX2 ! ! D4 D(2,5,4,3) 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 35 0 0.000000 0.000000 2.280000 2 35 0 0.000000 -2.149604 -0.760000 3 35 0 -1.861612 1.074802 -0.760000 4 35 0 1.861612 1.074802 -0.760000 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.723224 0.000000 3 Br 3.723224 3.723224 0.000000 4 Br 3.723224 3.723224 3.723224 0.000000 5 Al 2.280000 2.280000 2.280000 2.280000 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 35 0 1.316358 1.316358 1.316358 2 35 0 -1.316358 -1.316358 1.316358 3 35 0 -1.316358 1.316358 -1.316358 4 35 0 1.316358 -1.316358 -1.316358 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4619563 0.4619563 0.4619563 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 1467.0597937071 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= 3.32D-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) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (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 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) = -10529.6691917 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0061 ********************************************************************** 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) (T1) (T1) (T1) (T2) (T2) (T2) (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) (E) (E) (T1) (T1) (T1) (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 -- -482.73847-482.73821-482.73821-482.73821 -61.70293 Alpha occ. eigenvalues -- -61.70052 -61.70052 -61.70052 -56.21827 -56.21827 Alpha occ. eigenvalues -- -56.21827 -56.21803 -56.21690 -56.21690 -56.21690 Alpha occ. eigenvalues -- -56.21674 -56.21674 -56.21674 -56.21647 -56.21647 Alpha occ. eigenvalues -- -55.95692 -8.41150 -8.41078 -8.41078 -8.41078 Alpha occ. eigenvalues -- -6.35936 -6.35936 -6.35936 -6.35934 -6.35387 Alpha occ. eigenvalues -- -6.35387 -6.35387 -6.35387 -6.35387 -6.35387 Alpha occ. eigenvalues -- -6.35385 -6.35385 -4.03502 -2.58843 -2.58843 Alpha occ. eigenvalues -- -2.58843 -2.47601 -2.47600 -2.47600 -2.47600 Alpha occ. eigenvalues -- -2.47431 -2.47431 -2.47431 -2.47431 -2.47431 Alpha occ. eigenvalues -- -2.47431 -2.47431 -2.47431 -2.46992 -2.46992 Alpha occ. eigenvalues -- -2.46992 -2.46992 -2.46992 -2.46992 -2.46992 Alpha occ. eigenvalues -- -2.46992 -0.61171 -0.58925 -0.58925 -0.58925 Alpha occ. eigenvalues -- -0.27647 -0.19926 -0.19926 -0.19926 -0.15169 Alpha occ. eigenvalues -- -0.15169 -0.14326 -0.14326 -0.14326 -0.12197 Alpha occ. eigenvalues -- -0.12197 -0.12197 Alpha virt. eigenvalues -- 0.17138 0.21462 0.21462 0.21462 0.23691 Alpha virt. eigenvalues -- 0.31499 0.31499 0.31499 0.43885 0.43885 Alpha virt. eigenvalues -- 0.47126 0.47126 0.47126 0.54412 0.54412 Alpha virt. eigenvalues -- 0.54412 0.58748 0.60363 0.60363 0.60520 Alpha virt. eigenvalues -- 0.60520 0.60520 0.61569 0.61569 0.61569 Alpha virt. eigenvalues -- 0.63152 0.63152 0.63152 0.66381 0.66381 Alpha virt. eigenvalues -- 0.68837 0.70914 0.70914 0.70914 0.77505 Alpha virt. eigenvalues -- 0.77505 0.77505 0.85979 0.85979 0.85979 Alpha virt. eigenvalues -- 0.92454 0.92454 0.92454 0.95419 0.95419 Alpha virt. eigenvalues -- 1.01332 1.20500 1.20500 1.20500 1.81999 Alpha virt. eigenvalues -- 1.81999 1.81999 1.89891 2.22481 8.87976 Alpha virt. eigenvalues -- 8.87976 8.87976 9.01321 75.04398 75.04398 Alpha virt. eigenvalues -- 75.04398 77.94537 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -482.73847-482.73821-482.73821-482.73821 -61.70293 1 1 Br 1S 0.49748 0.49742 0.49742 0.49742 -0.21040 2 2S 0.01643 0.01615 0.01615 0.01615 0.58546 3 3S -0.02259 -0.02167 -0.02167 -0.02167 -0.14598 4 4S -0.02284 -0.02180 -0.02180 -0.02180 -0.20488 5 5S -0.01101 -0.01162 -0.01162 -0.01162 -0.09238 6 6S -0.01638 -0.01208 -0.01208 -0.01208 -0.13868 7 7PX -0.00001 -0.00001 0.00000 -0.00001 -0.00012 8 7PY -0.00001 -0.00001 -0.00001 0.00000 -0.00012 9 7PZ -0.00001 0.00000 -0.00001 -0.00001 -0.00012 10 8PX 0.00003 0.00004 0.00001 0.00004 0.00024 11 8PY 0.00003 0.00004 0.00004 0.00001 0.00024 12 8PZ 0.00003 0.00001 0.00004 0.00004 0.00024 13 9PX -0.00017 -0.00017 -0.00006 -0.00017 -0.00140 14 9PY -0.00017 -0.00017 -0.00017 -0.00006 -0.00140 15 9PZ -0.00017 -0.00006 -0.00017 -0.00017 -0.00140 16 10PX 0.00073 0.00044 0.00004 0.00044 0.00619 17 10PY 0.00073 0.00044 0.00044 0.00004 0.00619 18 10PZ 0.00073 0.00004 0.00044 0.00044 0.00619 19 11XX 0.02187 0.02081 0.02081 0.02081 0.18652 20 11YY 0.02187 0.02081 0.02081 0.02081 0.18652 21 11ZZ 0.02187 0.02081 0.02081 0.02081 0.18652 22 11XY 0.00000 -0.00001 0.00001 0.00001 0.00003 23 11XZ 0.00000 0.00001 0.00001 -0.00001 0.00003 24 11YZ 0.00000 0.00001 -0.00001 0.00001 0.00003 25 12XX 0.00682 0.00584 0.00592 0.00584 0.05753 26 12YY 0.00682 0.00584 0.00584 0.00592 0.05753 27 12ZZ 0.00682 0.00592 0.00584 0.00584 0.05753 28 12XY -0.00004 0.00004 -0.00003 -0.00003 -0.00038 29 12XZ -0.00004 -0.00003 -0.00003 0.00004 -0.00038 30 12YZ -0.00004 -0.00003 0.00004 -0.00003 -0.00038 31 2 Br 1S 0.49748 0.49742 -0.49742 -0.49742 -0.21040 32 2S 0.01643 0.01615 -0.01615 -0.01615 0.58546 33 3S -0.02259 -0.02167 0.02167 0.02167 -0.14598 34 4S -0.02284 -0.02180 0.02180 0.02180 -0.20488 35 5S -0.01101 -0.01162 0.01162 0.01162 -0.09238 36 6S -0.01638 -0.01208 0.01208 0.01208 -0.13868 37 7PX 0.00001 0.00001 0.00000 -0.00001 0.00012 38 7PY 0.00001 0.00001 -0.00001 0.00000 0.00012 39 7PZ -0.00001 0.00000 0.00001 0.00001 -0.00012 40 8PX -0.00003 -0.00004 0.00001 0.00004 -0.00024 41 8PY -0.00003 -0.00004 0.00004 0.00001 -0.00024 42 8PZ 0.00003 0.00001 -0.00004 -0.00004 0.00024 43 9PX 0.00017 0.00017 -0.00006 -0.00017 0.00140 44 9PY 0.00017 0.00017 -0.00017 -0.00006 0.00140 45 9PZ -0.00017 -0.00006 0.00017 0.00017 -0.00140 46 10PX -0.00073 -0.00044 0.00004 0.00044 -0.00619 47 10PY -0.00073 -0.00044 0.00044 0.00004 -0.00619 48 10PZ 0.00073 0.00004 -0.00044 -0.00044 0.00619 49 11XX 0.02187 0.02081 -0.02081 -0.02081 0.18652 50 11YY 0.02187 0.02081 -0.02081 -0.02081 0.18652 51 11ZZ 0.02187 0.02081 -0.02081 -0.02081 0.18652 52 11XY 0.00000 -0.00001 -0.00001 -0.00001 0.00003 53 11XZ 0.00000 -0.00001 0.00001 -0.00001 -0.00003 54 11YZ 0.00000 -0.00001 -0.00001 0.00001 -0.00003 55 12XX 0.00682 0.00584 -0.00592 -0.00584 0.05753 56 12YY 0.00682 0.00584 -0.00584 -0.00592 0.05753 57 12ZZ 0.00682 0.00592 -0.00584 -0.00584 0.05753 58 12XY -0.00004 0.00004 0.00003 0.00003 -0.00038 59 12XZ 0.00004 0.00003 -0.00003 0.00004 0.00038 60 12YZ 0.00004 0.00003 0.00004 -0.00003 0.00038 61 3 Br 1S 0.49748 -0.49742 -0.49742 0.49742 -0.21040 62 2S 0.01643 -0.01615 -0.01615 0.01615 0.58546 63 3S -0.02259 0.02167 0.02167 -0.02167 -0.14598 64 4S -0.02284 0.02180 0.02180 -0.02180 -0.20488 65 5S -0.01101 0.01162 0.01162 -0.01162 -0.09238 66 6S -0.01638 0.01208 0.01208 -0.01208 -0.13868 67 7PX 0.00001 -0.00001 0.00000 0.00001 0.00012 68 7PY -0.00001 0.00001 0.00001 0.00000 -0.00012 69 7PZ 0.00001 0.00000 -0.00001 0.00001 0.00012 70 8PX -0.00003 0.00004 0.00001 -0.00004 -0.00024 71 8PY 0.00003 -0.00004 -0.00004 0.00001 0.00024 72 8PZ -0.00003 0.00001 0.00004 -0.00004 -0.00024 73 9PX 0.00017 -0.00017 -0.00006 0.00017 0.00140 74 9PY -0.00017 0.00017 0.00017 -0.00006 -0.00140 75 9PZ 0.00017 -0.00006 -0.00017 0.00017 0.00140 76 10PX -0.00073 0.00044 0.00004 -0.00044 -0.00619 77 10PY 0.00073 -0.00044 -0.00044 0.00004 0.00619 78 10PZ -0.00073 0.00004 0.00044 -0.00044 -0.00619 79 11XX 0.02187 -0.02081 -0.02081 0.02081 0.18652 80 11YY 0.02187 -0.02081 -0.02081 0.02081 0.18652 81 11ZZ 0.02187 -0.02081 -0.02081 0.02081 0.18652 82 11XY 0.00000 -0.00001 0.00001 -0.00001 -0.00003 83 11XZ 0.00000 -0.00001 -0.00001 -0.00001 0.00003 84 11YZ 0.00000 0.00001 -0.00001 -0.00001 -0.00003 85 12XX 0.00682 -0.00584 -0.00592 0.00584 0.05753 86 12YY 0.00682 -0.00584 -0.00584 0.00592 0.05753 87 12ZZ 0.00682 -0.00592 -0.00584 0.00584 0.05753 88 12XY 0.00004 0.00004 -0.00003 0.00003 0.00038 89 12XZ -0.00004 0.00003 0.00003 0.00004 -0.00038 90 12YZ 0.00004 -0.00003 0.00004 0.00003 0.00038 91 4 Br 1S 0.49748 -0.49742 0.49742 -0.49742 -0.21040 92 2S 0.01643 -0.01615 0.01615 -0.01615 0.58546 93 3S -0.02259 0.02167 -0.02167 0.02167 -0.14598 94 4S -0.02284 0.02180 -0.02180 0.02180 -0.20488 95 5S -0.01101 0.01162 -0.01162 0.01162 -0.09238 96 6S -0.01638 0.01208 -0.01208 0.01208 -0.13868 97 7PX -0.00001 0.00001 0.00000 0.00001 -0.00012 98 7PY 0.00001 -0.00001 0.00001 0.00000 0.00012 99 7PZ 0.00001 0.00000 0.00001 -0.00001 0.00012 100 8PX 0.00003 -0.00004 0.00001 -0.00004 0.00024 101 8PY -0.00003 0.00004 -0.00004 0.00001 -0.00024 102 8PZ -0.00003 0.00001 -0.00004 0.00004 -0.00024 103 9PX -0.00017 0.00017 -0.00006 0.00017 -0.00140 104 9PY 0.00017 -0.00017 0.00017 -0.00006 0.00140 105 9PZ 0.00017 -0.00006 0.00017 -0.00017 0.00140 106 10PX 0.00073 -0.00044 0.00004 -0.00044 0.00619 107 10PY -0.00073 0.00044 -0.00044 0.00004 -0.00619 108 10PZ -0.00073 0.00004 -0.00044 0.00044 -0.00619 109 11XX 0.02187 -0.02081 0.02081 -0.02081 0.18652 110 11YY 0.02187 -0.02081 0.02081 -0.02081 0.18652 111 11ZZ 0.02187 -0.02081 0.02081 -0.02081 0.18652 112 11XY 0.00000 -0.00001 -0.00001 0.00001 -0.00003 113 11XZ 0.00000 0.00001 -0.00001 -0.00001 -0.00003 114 11YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00003 115 12XX 0.00682 -0.00584 0.00592 -0.00584 0.05753 116 12YY 0.00682 -0.00584 0.00584 -0.00592 0.05753 117 12ZZ 0.00682 -0.00592 0.00584 -0.00584 0.05753 118 12XY 0.00004 0.00004 0.00003 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138 5XZ -0.00030 -0.00007 0.00093 0.00494 0.00093 139 5YZ -0.00007 -0.00007 0.00494 0.00093 0.00093 106 107 108 109 110 106 10PX 0.47207 107 10PY 0.00000 0.47207 108 10PZ 0.00000 0.00000 0.47207 109 11XX 0.00000 0.00000 0.00000 2.70900 110 11YY 0.00000 0.00000 0.00000 -0.08807 2.70900 111 11ZZ 0.00000 0.00000 0.00000 -0.08807 -0.08807 112 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 12XX 0.00000 0.00000 0.00000 0.05390 0.01372 116 12YY 0.00000 0.00000 0.00000 0.01372 0.05390 117 12ZZ 0.00000 0.00000 0.00000 0.01372 0.01372 118 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5 Al 1S 0.00007 0.00007 0.00007 0.00000 0.00000 122 2S -0.00264 -0.00264 -0.00264 0.00000 0.00000 123 2PX -0.00015 -0.00094 -0.00094 0.00000 0.00000 124 2PY -0.00094 -0.00015 -0.00094 0.00000 0.00000 125 2PZ -0.00094 -0.00094 -0.00015 0.00000 0.00000 126 3S 0.02298 0.02298 0.02298 -0.00016 -0.00016 127 3PX -0.00018 0.01634 0.01634 0.00037 0.00024 128 3PY 0.01634 -0.00018 0.01634 0.00024 0.00037 129 3PZ 0.01634 0.01634 -0.00018 0.00024 0.00024 130 4S -0.00197 -0.00197 -0.00197 0.00475 0.00475 131 4PX 0.01263 0.00191 0.00191 0.00168 0.00132 132 4PY 0.00191 0.01263 0.00191 0.00132 0.00168 133 4PZ 0.00191 0.00191 0.01263 0.00132 0.00132 134 5XX -0.00299 0.00233 0.00233 0.00001 0.00000 135 5YY 0.00233 -0.00299 0.00233 0.00000 0.00001 136 5ZZ 0.00233 0.00233 -0.00299 0.00000 0.00000 137 5XY 0.00026 0.00026 0.00503 0.00006 0.00006 138 5XZ 0.00026 0.00503 0.00026 0.00006 0.00006 139 5YZ 0.00503 0.00026 0.00026 0.00006 0.00006 111 112 113 114 115 111 11ZZ 2.70900 112 11XY 0.00000 1.98210 113 11XZ 0.00000 0.00000 1.98210 114 11YZ 0.00000 0.00000 0.00000 1.98210 115 12XX 0.01372 0.00000 0.00000 0.00000 0.07991 116 12YY 0.01372 0.00000 0.00000 0.00000 0.02581 117 12ZZ 0.05390 0.00000 0.00000 0.00000 0.02581 118 12XY 0.00000 0.00855 0.00000 0.00000 0.00000 119 12XZ 0.00000 0.00000 0.00855 0.00000 0.00000 120 12YZ 0.00000 0.00000 0.00000 0.00855 0.00000 121 5 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.00007 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 126 3S -0.00016 -0.00006 -0.00006 -0.00006 0.00158 127 3PX 0.00024 -0.00001 -0.00001 -0.00005 0.00072 128 3PY 0.00024 -0.00001 -0.00005 -0.00001 0.00283 129 3PZ 0.00037 -0.00005 -0.00001 -0.00001 0.00283 130 4S 0.00475 0.00000 0.00000 0.00000 0.00717 131 4PX 0.00132 0.00000 0.00000 0.00000 0.00119 132 4PY 0.00132 0.00000 0.00000 0.00000 0.00273 133 4PZ 0.00168 0.00000 0.00000 0.00000 0.00273 134 5XX 0.00000 0.00001 0.00001 0.00000 -0.00007 135 5YY 0.00000 0.00001 0.00000 0.00001 0.00004 136 5ZZ 0.00001 0.00000 0.00001 0.00001 0.00004 137 5XY 0.00006 -0.00001 -0.00001 -0.00001 0.00012 138 5XZ 0.00006 -0.00001 -0.00001 -0.00001 0.00012 139 5YZ 0.00006 -0.00001 -0.00001 -0.00001 0.00046 116 117 118 119 120 116 12YY 0.07991 117 12ZZ 0.02581 0.07991 118 12XY 0.00000 0.00000 0.00197 119 12XZ 0.00000 0.00000 0.00000 0.00197 120 12YZ 0.00000 0.00000 0.00000 0.00000 0.00197 121 5 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00005 -0.00005 -0.00015 -0.00015 -0.00015 123 2PX -0.00007 -0.00007 -0.00002 -0.00002 -0.00008 124 2PY -0.00001 -0.00007 -0.00002 -0.00008 -0.00002 125 2PZ -0.00007 -0.00001 -0.00008 -0.00002 -0.00002 126 3S 0.00158 0.00158 0.00153 0.00153 0.00153 127 3PX 0.00283 0.00283 0.00010 0.00010 0.00087 128 3PY 0.00072 0.00283 0.00010 0.00087 0.00010 129 3PZ 0.00283 0.00072 0.00087 0.00010 0.00010 130 4S 0.00717 0.00717 -0.00001 -0.00001 -0.00001 131 4PX 0.00273 0.00273 0.00002 0.00002 0.00002 132 4PY 0.00119 0.00273 0.00002 0.00002 0.00002 133 4PZ 0.00273 0.00119 0.00002 0.00002 0.00002 134 5XX 0.00004 0.00004 -0.00006 -0.00006 0.00013 135 5YY -0.00007 0.00004 -0.00006 0.00013 -0.00006 136 5ZZ 0.00004 -0.00007 0.00013 -0.00006 -0.00006 137 5XY 0.00012 0.00046 0.00006 0.00010 0.00010 138 5XZ 0.00046 0.00012 0.00010 0.00006 0.00010 139 5YZ 0.00012 0.00012 0.00010 0.00010 0.00006 121 122 123 124 125 121 5 Al 1S 2.12840 122 2S -0.13052 2.19261 123 2PX 0.00000 0.00000 2.00075 124 2PY 0.00000 0.00000 0.00000 2.00075 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.00075 126 3S -0.00021 -0.02406 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.00166 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.00166 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 130 4S 0.00013 -0.00146 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00091 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00091 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00091 134 5XX 0.00004 -0.00348 0.00000 0.00000 0.00000 135 5YY 0.00004 -0.00348 0.00000 0.00000 0.00000 136 5ZZ 0.00004 -0.00348 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.56382 127 3PX 0.00000 0.17617 128 3PY 0.00000 0.00000 0.17617 129 3PZ 0.00000 0.00000 0.00000 0.17617 130 4S -0.01361 0.00000 0.00000 0.00000 0.03648 131 4PX 0.00000 0.00627 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00627 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00627 0.00000 134 5XX -0.01717 0.00000 0.00000 0.00000 0.00052 135 5YY -0.01717 0.00000 0.00000 0.00000 0.00052 136 5ZZ -0.01717 0.00000 0.00000 0.00000 0.00052 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04427 132 4PY 0.00000 0.04427 133 4PZ 0.00000 0.00000 0.04427 134 5XX 0.00000 0.00000 0.00000 0.00939 135 5YY 0.00000 0.00000 0.00000 -0.00080 0.00939 136 5ZZ 0.00000 0.00000 0.00000 -0.00080 -0.00080 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00939 137 5XY 0.00000 0.01511 138 5XZ 0.00000 0.00000 0.01511 139 5YZ 0.00000 0.00000 0.00000 0.01511 Gross orbital populations: 1 1 1 Br 1S 2.00280 2 2S 2.18924 3 3S 0.73410 4 4S 1.66577 5 5S 1.17599 6 6S 0.74457 7 7PX 1.99714 8 7PY 1.99714 9 7PZ 1.99714 10 8PX 1.99331 11 8PY 1.99331 12 8PZ 1.99331 13 9PX 0.95759 14 9PY 0.95759 15 9PZ 0.95759 16 10PX 0.85150 17 10PY 0.85150 18 10PZ 0.85150 19 11XX 1.05555 20 11YY 1.05555 21 11ZZ 1.05555 22 11XY 1.99050 23 11XZ 1.99050 24 11YZ 1.99050 25 12XX 0.07772 26 12YY 0.07772 27 12ZZ 0.07772 28 12XY 0.01354 29 12XZ 0.01354 30 12YZ 0.01354 31 2 Br 1S 2.00280 32 2S 2.18924 33 3S 0.73410 34 4S 1.66577 35 5S 1.17599 36 6S 0.74457 37 7PX 1.99714 38 7PY 1.99714 39 7PZ 1.99714 40 8PX 1.99331 41 8PY 1.99331 42 8PZ 1.99331 43 9PX 0.95759 44 9PY 0.95759 45 9PZ 0.95759 46 10PX 0.85150 47 10PY 0.85150 48 10PZ 0.85150 49 11XX 1.05555 50 11YY 1.05555 51 11ZZ 1.05555 52 11XY 1.99050 53 11XZ 1.99050 54 11YZ 1.99050 55 12XX 0.07772 56 12YY 0.07772 57 12ZZ 0.07772 58 12XY 0.01354 59 12XZ 0.01354 60 12YZ 0.01354 61 3 Br 1S 2.00280 62 2S 2.18924 63 3S 0.73410 64 4S 1.66577 65 5S 1.17599 66 6S 0.74457 67 7PX 1.99714 68 7PY 1.99714 69 7PZ 1.99714 70 8PX 1.99331 71 8PY 1.99331 72 8PZ 1.99331 73 9PX 0.95759 74 9PY 0.95759 75 9PZ 0.95759 76 10PX 0.85150 77 10PY 0.85150 78 10PZ 0.85150 79 11XX 1.05555 80 11YY 1.05555 81 11ZZ 1.05555 82 11XY 1.99050 83 11XZ 1.99050 84 11YZ 1.99050 85 12XX 0.07772 86 12YY 0.07772 87 12ZZ 0.07772 88 12XY 0.01354 89 12XZ 0.01354 90 12YZ 0.01354 91 4 Br 1S 2.00280 92 2S 2.18924 93 3S 0.73410 94 4S 1.66577 95 5S 1.17599 96 6S 0.74457 97 7PX 1.99714 98 7PY 1.99714 99 7PZ 1.99714 100 8PX 1.99331 101 8PY 1.99331 102 8PZ 1.99331 103 9PX 0.95759 104 9PY 0.95759 105 9PZ 0.95759 106 10PX 0.85150 107 10PY 0.85150 108 10PZ 0.85150 109 11XX 1.05555 110 11YY 1.05555 111 11ZZ 1.05555 112 11XY 1.99050 113 11XZ 1.99050 114 11YZ 1.99050 115 12XX 0.07772 116 12YY 0.07772 117 12ZZ 0.07772 118 12XY 0.01354 119 12XZ 0.01354 120 12YZ 0.01354 121 5 Al 1S 1.99885 122 2S 1.99006 123 2PX 1.98759 124 2PY 1.98759 125 2PZ 1.98759 126 3S 0.85424 127 3PX 0.41300 128 3PY 0.41300 129 3PZ 0.41300 130 4S 0.04430 131 4PX 0.13311 132 4PY 0.13311 133 4PZ 0.13311 134 5XX -0.00111 135 5YY -0.00111 136 5ZZ -0.00111 137 5XY 0.07429 138 5XZ 0.07429 139 5YZ 0.07429 Condensed to atoms (all electrons): 1 2 3 4 5 1 Br 35.038232 -0.029453 -0.029453 -0.029453 0.373098 2 Br -0.029453 35.038232 -0.029453 -0.029453 0.373098 3 Br -0.029453 -0.029453 35.038232 -0.029453 0.373098 4 Br -0.029453 -0.029453 -0.029453 35.038232 0.373098 5 Al 0.373098 0.373098 0.373098 0.373098 11.215724 Mulliken charges: 1 1 Br -0.322971 2 Br -0.322971 3 Br -0.322971 4 Br -0.322971 5 Al 0.291886 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.322971 2 Br -0.322971 3 Br -0.322971 4 Br -0.322971 5 Al 0.291886 Electronic spatial extent (au): = 2818.2430 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= -98.3257 YY= -98.3257 ZZ= -98.3257 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= -9.4303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.5496 YYYY= -914.5496 ZZZZ= -914.5496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -307.2337 XXZZ= -307.2337 YYZZ= -307.2337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.467059793707D+03 E-N=-2.807473090683D+04 KE= 1.046543711010D+04 Symmetry A KE= 2.735311034146D+03 Symmetry B1 KE= 2.576708691983D+03 Symmetry B2 KE= 2.576708691983D+03 Symmetry B3 KE= 2.576708691983D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.738467 583.757165 2 (T2)--O -482.738211 583.684476 3 (T2)--O -482.738211 583.684476 4 (T2)--O -482.738211 583.684476 5 (A1)--O -61.702931 119.369013 6 (T2)--O -61.700518 119.503679 7 (T2)--O -61.700518 119.503679 8 (T2)--O -61.700518 119.503679 9 (T2)--O -56.218271 117.127606 10 (T2)--O -56.218271 117.127606 11 (T2)--O -56.218271 117.127606 12 (A1)--O -56.218032 117.137027 13 (T2)--O -56.216902 117.135413 14 (T2)--O -56.216902 117.135413 15 (T2)--O -56.216902 117.135413 16 (T1)--O -56.216741 117.141814 17 (T1)--O -56.216741 117.141814 18 (T1)--O -56.216741 117.141814 19 (E)--O -56.216474 117.152438 20 (E)--O -56.216474 117.152438 21 (A1)--O -55.956918 79.150827 22 (A1)--O -8.411501 27.584578 23 (T2)--O -8.410784 27.604841 24 (T2)--O -8.410784 27.604841 25 (T2)--O -8.410784 27.604841 26 (T2)--O -6.359362 26.130663 27 (T2)--O -6.359362 26.130663 28 (T2)--O -6.359362 26.130663 29 (A1)--O -6.359343 26.135287 30 (T2)--O -6.353875 26.141637 31 (T2)--O -6.353875 26.141637 32 (T2)--O -6.353875 26.141637 33 (T1)--O -6.353865 26.144483 34 (T1)--O -6.353865 26.144483 35 (T1)--O -6.353865 26.144483 36 (E)--O -6.353847 26.149438 37 (E)--O -6.353847 26.149438 38 (A1)--O -4.035020 10.773230 39 (T2)--O -2.588433 9.809035 40 (T2)--O -2.588433 9.809035 41 (T2)--O -2.588433 9.809035 42 (A1)--O -2.476007 21.384122 43 (T2)--O -2.475995 21.384130 44 (T2)--O -2.475995 21.384130 45 (T2)--O -2.475995 21.384130 46 (T1)--O -2.474310 21.395010 47 (T1)--O -2.474310 21.395010 48 (T1)--O -2.474310 21.395010 49 (T2)--O -2.474310 21.392448 50 (T2)--O -2.474310 21.392448 51 (T2)--O -2.474310 21.392448 52 (E)--O -2.474305 21.394513 53 (E)--O -2.474305 21.394513 54 (T1)--O -2.469923 21.401615 55 (T1)--O -2.469923 21.401615 56 (T1)--O -2.469923 21.401615 57 (E)--O -2.469921 21.401754 58 (E)--O -2.469921 21.401754 59 (T2)--O -2.469921 21.401579 60 (T2)--O -2.469921 21.401579 61 (T2)--O -2.469921 21.401579 62 (A1)--O -0.611714 3.487033 63 (T2)--O -0.589253 3.835506 64 (T2)--O -0.589253 3.835506 65 (T2)--O -0.589253 3.835506 66 (A1)--O -0.276474 2.235346 67 (T2)--O -0.199256 2.231983 68 (T2)--O -0.199256 2.231983 69 (T2)--O -0.199256 2.231983 70 (E)--O -0.151691 2.222802 71 (E)--O -0.151691 2.222802 72 (T2)--O -0.143263 2.366987 73 (T2)--O -0.143263 2.366987 74 (T2)--O -0.143263 2.366987 75 (T1)--O -0.121974 2.521442 76 (T1)--O -0.121974 2.521442 77 (T1)--O -0.121974 2.521442 78 (A1)--V 0.171381 2.635771 79 (T2)--V 0.214621 1.451513 80 (T2)--V 0.214621 1.451513 81 (T2)--V 0.214621 1.451513 82 (A1)--V 0.236909 1.011636 83 (T2)--V 0.314991 1.413363 84 (T2)--V 0.314991 1.413363 85 (T2)--V 0.314991 1.413363 86 (E)--V 0.438854 1.659988 87 (E)--V 0.438854 1.659988 88 (T2)--V 0.471256 1.983637 89 (T2)--V 0.471256 1.983637 90 (T2)--V 0.471256 1.983637 91 (T2)--V 0.544125 1.669449 92 (T2)--V 0.544125 1.669449 93 (T2)--V 0.544125 1.669449 94 (A1)--V 0.587479 3.123670 95 (E)--V 0.603630 2.617519 96 (E)--V 0.603630 2.617519 97 (T1)--V 0.605196 2.297824 98 (T1)--V 0.605196 2.297824 99 (T1)--V 0.605196 2.297824 100 (T2)--V 0.615690 2.348104 101 (T2)--V 0.615690 2.348104 102 (T2)--V 0.615690 2.348104 103 (T1)--V 0.631521 2.152162 104 (T1)--V 0.631521 2.152162 105 (T1)--V 0.631521 2.152162 106 (E)--V 0.663809 2.872553 107 (E)--V 0.663809 2.872553 108 (A1)--V 0.688368 1.904849 109 (T2)--V 0.709140 2.865001 110 (T2)--V 0.709140 2.865001 111 (T2)--V 0.709140 2.865001 112 (T1)--V 0.775053 3.376662 113 (T1)--V 0.775053 3.376662 114 (T1)--V 0.775053 3.376662 115 (T2)--V 0.859786 3.773839 116 (T2)--V 0.859786 3.773839 117 (T2)--V 0.859786 3.773839 118 (T2)--V 0.924544 2.827204 119 (T2)--V 0.924544 2.827204 120 (T2)--V 0.924544 2.827204 121 (E)--V 0.954190 2.119638 122 (E)--V 0.954190 2.119638 123 (A1)--V 1.013323 2.984019 124 (T2)--V 1.204996 2.956983 125 (T2)--V 1.204996 2.956983 126 (T2)--V 1.204996 2.956983 127 (T2)--V 1.819989 6.584516 128 (T2)--V 1.819989 6.584516 129 (T2)--V 1.819989 6.584516 130 (A1)--V 1.898913 6.773472 131 (A1)--V 2.224809 6.161856 132 (T2)--V 8.879762 33.612402 133 (T2)--V 8.879762 33.612402 134 (T2)--V 8.879762 33.612402 135 (A1)--V 9.013212 34.041931 136 (T2)--V 75.043982 344.072590 137 (T2)--V 75.043982 344.072590 138 (T2)--V 75.043982 344.072590 139 (A1)--V 77.945373 355.415214 Total kinetic energy from orbitals= 1.046543711010D+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: AlBr4- optimisation 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 Br 1 S Cor( 1S) 2.00000 -476.41091 2 Br 1 S Cor( 2S) 1.99993 -67.81970 3 Br 1 S Cor( 3S) 1.99981 -8.15544 4 Br 1 S Val( 4S) 1.88328 -0.96493 5 Br 1 S Ryd( 5S) 0.00065 1.18345 6 Br 1 S Ryd( 8S) 0.00004 33.25870 7 Br 1 S Ryd( 7S) 0.00000 30.72889 8 Br 1 S Ryd( 6S) 0.00000 21.56289 9 Br 1 px Cor( 2p) 1.99999 -55.34845 10 Br 1 px Cor( 3p) 1.99996 -7.21652 11 Br 1 px Val( 4p) 1.87884 -0.14636 12 Br 1 px Ryd( 5p) 0.00037 0.84540 13 Br 1 py Cor( 2p) 1.99999 -55.34845 14 Br 1 py Cor( 3p) 1.99996 -7.21652 15 Br 1 py Val( 4p) 1.87884 -0.14636 16 Br 1 py Ryd( 5p) 0.00037 0.84540 17 Br 1 pz Cor( 2p) 1.99999 -55.34845 18 Br 1 pz Cor( 3p) 1.99996 -7.21652 19 Br 1 pz Val( 4p) 1.87884 -0.14636 20 Br 1 pz Ryd( 5p) 0.00037 0.84540 21 Br 1 dxy Cor( 3d) 1.99998 -2.47288 22 Br 1 dxy Ryd( 4d) 0.00190 0.73341 23 Br 1 dxz Cor( 3d) 1.99998 -2.47288 24 Br 1 dxz Ryd( 4d) 0.00190 0.73341 25 Br 1 dyz Cor( 3d) 1.99998 -2.47288 26 Br 1 dyz Ryd( 4d) 0.00190 0.73341 27 Br 1 dx2y2 Cor( 3d) 1.99999 -2.47283 28 Br 1 dx2y2 Ryd( 4d) 0.00115 0.66815 29 Br 1 dz2 Cor( 3d) 1.99999 -2.47283 30 Br 1 dz2 Ryd( 4d) 0.00115 0.66815 31 Br 2 S Cor( 1S) 2.00000 -476.41091 32 Br 2 S Cor( 2S) 1.99993 -67.81970 33 Br 2 S Cor( 3S) 1.99981 -8.15544 34 Br 2 S Val( 4S) 1.88328 -0.96493 35 Br 2 S Ryd( 5S) 0.00065 1.18345 36 Br 2 S Ryd( 8S) 0.00004 33.25870 37 Br 2 S Ryd( 7S) 0.00000 30.72888 38 Br 2 S Ryd( 6S) 0.00000 21.56291 39 Br 2 px Cor( 2p) 1.99999 -55.34845 40 Br 2 px Cor( 3p) 1.99996 -7.21652 41 Br 2 px Val( 4p) 1.87884 -0.14636 42 Br 2 px Ryd( 5p) 0.00037 0.84540 43 Br 2 py Cor( 2p) 1.99999 -55.34845 44 Br 2 py Cor( 3p) 1.99996 -7.21652 45 Br 2 py Val( 4p) 1.87884 -0.14636 46 Br 2 py Ryd( 5p) 0.00037 0.84540 47 Br 2 pz Cor( 2p) 1.99999 -55.34845 48 Br 2 pz Cor( 3p) 1.99996 -7.21652 49 Br 2 pz Val( 4p) 1.87884 -0.14636 50 Br 2 pz Ryd( 5p) 0.00037 0.84540 51 Br 2 dxy Cor( 3d) 1.99998 -2.47288 52 Br 2 dxy Ryd( 4d) 0.00190 0.73341 53 Br 2 dxz Cor( 3d) 1.99998 -2.47288 54 Br 2 dxz Ryd( 4d) 0.00190 0.73341 55 Br 2 dyz Cor( 3d) 1.99998 -2.47288 56 Br 2 dyz Ryd( 4d) 0.00190 0.73341 57 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47283 58 Br 2 dx2y2 Ryd( 4d) 0.00115 0.66815 59 Br 2 dz2 Cor( 3d) 1.99999 -2.47283 60 Br 2 dz2 Ryd( 4d) 0.00115 0.66815 61 Br 3 S Cor( 1S) 2.00000 -476.41091 62 Br 3 S Cor( 2S) 1.99993 -67.81970 63 Br 3 S Cor( 3S) 1.99981 -8.15544 64 Br 3 S Val( 4S) 1.88328 -0.96493 65 Br 3 S Ryd( 5S) 0.00065 1.18345 66 Br 3 S Ryd( 8S) 0.00004 33.25870 67 Br 3 S Ryd( 7S) 0.00000 30.72890 68 Br 3 S Ryd( 6S) 0.00000 21.56288 69 Br 3 px Cor( 2p) 1.99999 -55.34845 70 Br 3 px Cor( 3p) 1.99996 -7.21652 71 Br 3 px Val( 4p) 1.87884 -0.14636 72 Br 3 px Ryd( 5p) 0.00037 0.84540 73 Br 3 py Cor( 2p) 1.99999 -55.34845 74 Br 3 py Cor( 3p) 1.99996 -7.21652 75 Br 3 py Val( 4p) 1.87884 -0.14636 76 Br 3 py Ryd( 5p) 0.00037 0.84540 77 Br 3 pz Cor( 2p) 1.99999 -55.34845 78 Br 3 pz Cor( 3p) 1.99996 -7.21652 79 Br 3 pz Val( 4p) 1.87884 -0.14636 80 Br 3 pz Ryd( 5p) 0.00037 0.84540 81 Br 3 dxy Cor( 3d) 1.99998 -2.47288 82 Br 3 dxy Ryd( 4d) 0.00190 0.73341 83 Br 3 dxz Cor( 3d) 1.99998 -2.47288 84 Br 3 dxz Ryd( 4d) 0.00190 0.73341 85 Br 3 dyz Cor( 3d) 1.99998 -2.47288 86 Br 3 dyz Ryd( 4d) 0.00190 0.73341 87 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47283 88 Br 3 dx2y2 Ryd( 4d) 0.00115 0.66815 89 Br 3 dz2 Cor( 3d) 1.99999 -2.47283 90 Br 3 dz2 Ryd( 4d) 0.00115 0.66815 91 Br 4 S Cor( 1S) 2.00000 -476.41091 92 Br 4 S Cor( 2S) 1.99993 -67.81970 93 Br 4 S Cor( 3S) 1.99981 -8.15544 94 Br 4 S Val( 4S) 1.88328 -0.96493 95 Br 4 S Ryd( 5S) 0.00065 1.18345 96 Br 4 S Ryd( 8S) 0.00004 33.25870 97 Br 4 S Ryd( 7S) 0.00000 30.72890 98 Br 4 S Ryd( 6S) 0.00000 21.56289 99 Br 4 px Cor( 2p) 1.99999 -55.34845 100 Br 4 px Cor( 3p) 1.99996 -7.21652 101 Br 4 px Val( 4p) 1.87884 -0.14636 102 Br 4 px Ryd( 5p) 0.00037 0.84540 103 Br 4 py Cor( 2p) 1.99999 -55.34845 104 Br 4 py Cor( 3p) 1.99996 -7.21652 105 Br 4 py Val( 4p) 1.87884 -0.14636 106 Br 4 py Ryd( 5p) 0.00037 0.84540 107 Br 4 pz Cor( 2p) 1.99999 -55.34845 108 Br 4 pz Cor( 3p) 1.99996 -7.21652 109 Br 4 pz Val( 4p) 1.87884 -0.14636 110 Br 4 pz Ryd( 5p) 0.00037 0.84540 111 Br 4 dxy Cor( 3d) 1.99998 -2.47288 112 Br 4 dxy Ryd( 4d) 0.00190 0.73341 113 Br 4 dxz Cor( 3d) 1.99998 -2.47288 114 Br 4 dxz Ryd( 4d) 0.00190 0.73341 115 Br 4 dyz Cor( 3d) 1.99998 -2.47288 116 Br 4 dyz Ryd( 4d) 0.00190 0.73341 117 Br 4 dx2y2 Cor( 3d) 1.99999 -2.47283 118 Br 4 dx2y2 Ryd( 4d) 0.00115 0.66815 119 Br 4 dz2 Cor( 3d) 1.99999 -2.47283 120 Br 4 dz2 Ryd( 4d) 0.00115 0.66815 121 Al 5 S Cor( 1S) 2.00000 -54.18133 122 Al 5 S Cor( 2S) 1.99994 -5.77405 123 Al 5 S Val( 3S) 0.66253 -0.03227 124 Al 5 S Ryd( 4S) 0.00278 0.26231 125 Al 5 S Ryd( 5S) 0.00001 2.18951 126 Al 5 px Cor( 2p) 1.99999 -2.58535 127 Al 5 px Val( 3p) 0.37852 0.12399 128 Al 5 px Ryd( 4p) 0.01167 0.32516 129 Al 5 py Cor( 2p) 1.99999 -2.58535 130 Al 5 py Val( 3p) 0.37852 0.12399 131 Al 5 py Ryd( 4p) 0.01167 0.32516 132 Al 5 pz Cor( 2p) 1.99999 -2.58535 133 Al 5 pz Val( 3p) 0.37852 0.12399 134 Al 5 pz Ryd( 4p) 0.01167 0.32516 135 Al 5 dxy Ryd( 3d) 0.01081 0.92018 136 Al 5 dxz Ryd( 3d) 0.01081 0.92018 137 Al 5 dyz Ryd( 3d) 0.01081 0.92018 138 Al 5 dx2y2 Ryd( 3d) 0.00769 0.72735 139 Al 5 dz2 Ryd( 3d) 0.00769 0.72735 WARNING: Population inversion found on atom Br 1 Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.52910 27.99950 7.51979 0.00981 35.52910 Br 2 -0.52910 27.99950 7.51979 0.00981 35.52910 Br 3 -0.52910 27.99950 7.51979 0.00981 35.52910 Br 4 -0.52910 27.99950 7.51979 0.00981 35.52910 Al 5 1.11641 9.99990 1.79808 0.08562 11.88359 ======================================================================= * Total * -1.00000 121.99792 31.87725 0.12484 154.00000 Natural Population -------------------------------------------------------- Core 121.99792 ( 99.9983% of 122) Valence 31.87725 ( 99.6164% of 32) Natural Minimal Basis 153.87516 ( 99.9189% of 154) Natural Rydberg Basis 0.12484 ( 0.0811% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.88)4p( 5.64)4d( 0.01) Br 2 [core]4S( 1.88)4p( 5.64)4d( 0.01) Br 3 [core]4S( 1.88)4p( 5.64)4d( 0.01) Br 4 [core]4S( 1.88)4p( 5.64)4d( 0.01) Al 5 [core]3S( 0.66)3p( 1.14)3d( 0.05)4p( 0.04) 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) 1.90 153.40376 0.59624 61 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 121.99791 ( 99.998% of 122) Valence Lewis 31.40586 ( 98.143% of 32) ================== ============================ Total Lewis 153.40376 ( 99.613% of 154) ----------------------------------------------------- Valence non-Lewis 0.48343 ( 0.314% of 154) Rydberg non-Lewis 0.11281 ( 0.073% of 154) ================== ============================ Total non-Lewis 0.59624 ( 0.387% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97931) BD ( 1)Br 1 -Al 5 ( 82.57%) 0.9087*Br 1 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.5529 0.0031 0.0034 -0.0006 0.0000 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0283 0.0000 0.0283 0.0000 0.0283 0.0000 0.0000 0.0000 0.0000 ( 17.43%) 0.4175*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 0.5000 0.0040 0.0000 0.0000 0.4912 0.0461 0.0000 0.4912 0.0461 0.0000 0.4912 0.0461 0.0813 0.0813 0.0813 0.0000 0.0000 2. (1.97931) BD ( 1)Br 2 -Al 5 ( 82.57%) 0.9087*Br 2 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.5529 0.0031 0.0034 -0.0006 0.0000 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0283 0.0000 -0.0283 0.0000 -0.0283 0.0000 0.0000 0.0000 0.0000 ( 17.43%) 0.4175*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 0.5000 0.0040 0.0000 0.0000 -0.4912 -0.0461 0.0000 -0.4912 -0.0461 0.0000 0.4912 0.0461 0.0813 -0.0813 -0.0813 0.0000 0.0000 3. (1.97931) BD ( 1)Br 3 -Al 5 ( 82.57%) 0.9087*Br 3 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.5529 0.0031 0.0034 -0.0006 0.0000 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 -0.0283 0.0000 0.0283 0.0000 -0.0283 0.0000 0.0000 0.0000 0.0000 ( 17.43%) 0.4175*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 0.5000 0.0040 0.0000 0.0000 -0.4912 -0.0461 0.0000 0.4912 0.0461 0.0000 -0.4912 -0.0461 -0.0813 0.0813 -0.0813 0.0000 0.0000 4. (1.97931) BD ( 1)Br 4 -Al 5 ( 82.57%) 0.9087*Br 4 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.5529 0.0031 0.0034 -0.0006 0.0000 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 -0.0283 0.0000 -0.0283 0.0000 0.0283 0.0000 0.0000 0.0000 0.0000 ( 17.43%) 0.4175*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 0.5000 0.0040 0.0000 0.0000 0.4912 0.0461 0.0000 -0.4912 -0.0461 0.0000 -0.4912 -0.0461 -0.0813 -0.0813 0.0813 0.0000 0.0000 5. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99993) CR ( 2)Br 1 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 3)Br 1 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 8. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99996) CR ( 5)Br 1 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 10. (1.99999) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (1.99996) CR ( 7)Br 1 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 12. (1.99999) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (1.99996) CR ( 9)Br 1 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 14. (1.99998) CR (10)Br 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 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99998) CR (11)Br 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 0.0001 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 16. (1.99998) CR (12)Br 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 0.0001 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 17. (1.99999) CR (13)Br 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 -0.0001 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 18. (1.99999) CR (14)Br 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 19. (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 20. (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 -0.0001 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 21. (1.99980) 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 22. (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 23. (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 24. (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 25. (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 26. (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 27. (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 28. (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 29. (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 30. (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 31. (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 32. (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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 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 34. (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 -0.0001 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 35. (1.99980) 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 36. (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 37. (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 38. (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 39. (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 40. (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 41. (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 42. (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 43. (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 44. (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 45. (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 46. (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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)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 48. (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 0.0001 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 49. (1.99980) 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 50. (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 51. (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 52. (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 53. (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 54. (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 55. (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 56. (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 57. (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 58. (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 59. (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 60. (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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 61. (2.00000) CR ( 1)Al 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 62. (1.99994) CR ( 2)Al 5 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 63. (1.99999) CR ( 3)Al 5 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 64. (1.99999) CR ( 4)Al 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 65. (1.99999) CR ( 5)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.98470) LP ( 1)Br 1 s( 69.40%)p 0.44( 30.59%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8330 -0.0025 -0.0017 0.0004 0.0000 0.0000 0.0002 0.3193 0.0016 0.0000 0.0002 0.3193 0.0016 0.0000 0.0002 0.3193 0.0016 0.0000 -0.0061 0.0000 -0.0061 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0000 67. (1.94373) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7125 0.0048 0.0000 0.0000 0.7010 -0.0047 0.0000 0.0000 0.0115 -0.0001 0.0000 0.0002 -0.0001 0.0099 0.0001 -0.0100 -0.0002 0.0228 0.0000 -0.0003 68. (1.94373) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3981 0.0027 0.0000 0.0000 -0.4180 0.0028 0.0000 0.0000 0.8161 -0.0055 -0.0001 0.0115 0.0001 -0.0059 0.0001 -0.0056 0.0000 -0.0003 0.0002 -0.0228 69. (1.98470) LP ( 1)Br 2 s( 69.40%)p 0.44( 30.59%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8330 -0.0025 -0.0017 0.0004 0.0000 0.0000 -0.0002 -0.3193 -0.0016 0.0000 -0.0002 -0.3193 -0.0016 0.0000 0.0002 0.3193 0.0016 0.0000 -0.0061 0.0000 0.0061 0.0000 0.0061 0.0000 0.0000 0.0000 0.0000 70. (1.94373) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7125 0.0048 0.0000 0.0000 0.7010 -0.0047 0.0000 0.0000 -0.0115 0.0001 0.0000 -0.0002 -0.0001 0.0099 0.0001 -0.0100 0.0002 -0.0228 0.0000 0.0003 71. (1.94373) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3981 -0.0027 0.0000 0.0000 0.4180 -0.0028 0.0000 0.0000 0.8161 -0.0055 -0.0001 0.0115 -0.0001 0.0059 -0.0001 0.0056 0.0000 -0.0003 0.0002 -0.0228 72. (1.98470) LP ( 1)Br 3 s( 69.40%)p 0.44( 30.59%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8330 -0.0025 -0.0017 0.0004 0.0000 0.0000 -0.0002 -0.3193 -0.0016 0.0000 0.0002 0.3193 0.0016 0.0000 -0.0002 -0.3193 -0.0016 0.0000 0.0061 0.0000 -0.0061 0.0000 0.0061 0.0000 0.0000 0.0000 0.0000 73. (1.94373) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 -0.0048 0.0000 0.0000 0.7010 -0.0047 0.0000 0.0000 -0.0115 0.0001 0.0000 -0.0002 -0.0001 0.0099 -0.0001 0.0100 -0.0002 0.0228 0.0000 -0.0003 74. (1.94373) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3981 0.0027 0.0000 0.0000 0.4180 -0.0028 0.0000 0.0000 0.8161 -0.0055 -0.0001 0.0115 -0.0001 0.0059 0.0001 -0.0056 0.0000 0.0003 -0.0002 0.0228 75. (1.98470) LP ( 1)Br 4 s( 69.40%)p 0.44( 30.59%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8330 -0.0025 -0.0017 0.0004 0.0000 0.0000 0.0002 0.3193 0.0016 0.0000 -0.0002 -0.3193 -0.0016 0.0000 -0.0002 -0.3193 -0.0016 0.0000 0.0061 0.0000 0.0061 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0000 76. (1.94373) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 -0.0048 0.0000 0.0000 0.7010 -0.0047 0.0000 0.0000 0.0115 -0.0001 0.0000 0.0002 -0.0001 0.0099 -0.0001 0.0100 0.0002 -0.0228 0.0000 0.0003 77. (1.94373) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3981 -0.0027 0.0000 0.0000 -0.4180 0.0028 0.0000 0.0000 0.8161 -0.0055 -0.0001 0.0115 0.0001 -0.0059 -0.0001 0.0056 0.0000 0.0003 -0.0002 0.0228 78. (0.00082) RY*( 1)Br 1 s( 74.27%)p 0.24( 18.05%)d 0.10( 7.68%) 0.0000 0.0000 0.0000 -0.0015 0.8600 -0.0547 0.0075 0.0006 0.0000 0.0000 0.0053 0.2452 0.0000 0.0000 0.0053 0.2452 0.0000 0.0000 0.0053 0.2452 0.0000 0.1600 0.0000 0.1600 0.0000 0.1600 0.0000 0.0000 0.0000 0.0000 79. (0.00040) RY*( 2)Br 1 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0061 0.0000 0.0000 -0.0172 -0.2251 0.0000 0.0000 0.0167 0.2191 0.0000 -0.5860 0.0000 0.6022 0.0000 -0.0162 0.0000 0.2294 0.0000 0.3765 80. (0.00040) RY*( 3)Br 1 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.2565 0.0000 0.0000 0.0094 0.1230 0.0000 0.0000 0.0102 0.1335 0.0000 -0.3570 0.0000 -0.3290 0.0000 0.6860 0.0000 -0.3765 0.0000 0.2294 81. (0.00016) RY*( 4)Br 1 s( 5.89%)p 8.99( 52.99%)d 6.98( 41.12%) 0.0000 0.0000 0.0000 -0.0173 0.1623 0.1731 0.0480 0.0037 0.0000 0.0000 0.0250 -0.4195 0.0000 0.0000 0.0250 -0.4195 0.0000 0.0000 0.0250 -0.4195 0.0000 0.3702 0.0000 0.3702 0.0000 0.3702 0.0000 0.0000 0.0000 0.0000 82. (0.00012) RY*( 5)Br 1 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.4980 0.0000 0.0000 -0.0069 0.5009 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0004 0.0000 -0.0734 0.0000 0.0730 0.0000 0.7002 0.0000 0.0036 83. (0.00012) RY*( 6)Br 1 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.2909 0.0000 0.0000 -0.0039 0.2858 0.0000 0.0000 0.0080 -0.5767 0.0000 0.0845 0.0000 -0.0419 0.0000 -0.0426 0.0000 -0.0036 0.0000 0.7002 84. (0.00001) RY*( 7)Br 1 s( 8.53%)p 4.16( 35.54%)d 6.55( 55.93%) 85. (0.00002) RY*( 8)Br 1 s( 96.44%)p 0.02( 1.70%)d 0.02( 1.86%) 86. (0.00000) RY*( 9)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 87. (0.00000) RY*(10)Br 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 88. (0.00001) RY*(11)Br 1 s( 7.26%)p 5.00( 36.33%)d 7.77( 56.41%) 89. (0.00001) RY*(12)Br 1 s( 7.65%)p 4.72( 36.08%)d 7.36( 56.27%) 90. (0.00082) RY*( 1)Br 2 s( 74.27%)p 0.24( 18.05%)d 0.10( 7.68%) 0.0000 0.0000 0.0000 -0.0015 0.8600 -0.0547 0.0075 0.0006 0.0000 0.0000 -0.0053 -0.2452 0.0000 0.0000 -0.0053 -0.2452 0.0000 0.0000 0.0053 0.2452 0.0000 0.1600 0.0000 -0.1600 0.0000 -0.1600 0.0000 0.0000 0.0000 0.0000 91. (0.00040) RY*( 2)Br 2 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0061 0.0000 0.0000 -0.0172 -0.2251 0.0000 0.0000 -0.0167 -0.2191 0.0000 0.5860 0.0000 0.6022 0.0000 -0.0162 0.0000 -0.2294 0.0000 -0.3765 92. (0.00040) RY*( 3)Br 2 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.2565 0.0000 0.0000 0.0094 0.1230 0.0000 0.0000 -0.0102 -0.1335 0.0000 0.3570 0.0000 -0.3290 0.0000 0.6860 0.0000 0.3765 0.0000 -0.2294 93. (0.00016) RY*( 4)Br 2 s( 5.89%)p 8.99( 52.99%)d 6.98( 41.12%) 0.0000 0.0000 0.0000 -0.0173 0.1623 0.1731 0.0480 0.0037 0.0000 0.0000 -0.0250 0.4195 0.0000 0.0000 -0.0250 0.4195 0.0000 0.0000 0.0250 -0.4195 0.0000 0.3702 0.0000 -0.3702 0.0000 -0.3702 0.0000 0.0000 0.0000 0.0000 94. (0.00012) RY*( 5)Br 2 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.4980 0.0000 0.0000 0.0069 -0.5009 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0004 0.0000 0.0734 0.0000 -0.0730 0.0000 0.7002 0.0000 0.0036 95. (0.00012) RY*( 6)Br 2 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.2909 0.0000 0.0000 0.0039 -0.2858 0.0000 0.0000 0.0080 -0.5767 0.0000 0.0845 0.0000 0.0419 0.0000 0.0426 0.0000 -0.0036 0.0000 0.7002 96. (0.00001) RY*( 7)Br 2 s( 8.53%)p 4.16( 35.54%)d 6.55( 55.93%) 97. (0.00002) RY*( 8)Br 2 s( 96.44%)p 0.02( 1.70%)d 0.02( 1.86%) 98. (0.00000) RY*( 9)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 99. (0.00000) RY*(10)Br 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 100. (0.00001) RY*(11)Br 2 s( 7.26%)p 5.00( 36.33%)d 7.77( 56.41%) 101. (0.00001) RY*(12)Br 2 s( 7.65%)p 4.72( 36.08%)d 7.36( 56.27%) 102. (0.00082) RY*( 1)Br 3 s( 74.27%)p 0.24( 18.05%)d 0.10( 7.68%) 0.0000 0.0000 0.0000 -0.0015 0.8600 -0.0547 0.0075 0.0006 0.0000 0.0000 -0.0053 -0.2452 0.0000 0.0000 0.0053 0.2452 0.0000 0.0000 -0.0053 -0.2452 0.0000 -0.1600 0.0000 0.1600 0.0000 -0.1600 0.0000 0.0000 0.0000 0.0000 103. (0.00040) RY*( 2)Br 3 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0061 0.0000 0.0000 -0.0172 -0.2251 0.0000 0.0000 -0.0167 -0.2191 0.0000 0.5860 0.0000 0.6022 0.0000 0.0162 0.0000 0.2294 0.0000 0.3765 104. (0.00040) RY*( 3)Br 3 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.2565 0.0000 0.0000 -0.0094 -0.1230 0.0000 0.0000 0.0102 0.1335 0.0000 -0.3570 0.0000 0.3290 0.0000 0.6860 0.0000 0.3765 0.0000 -0.2294 105. (0.00016) RY*( 4)Br 3 s( 5.89%)p 8.99( 52.99%)d 6.98( 41.12%) 0.0000 0.0000 0.0000 -0.0173 0.1623 0.1731 0.0480 0.0037 0.0000 0.0000 -0.0250 0.4195 0.0000 0.0000 0.0250 -0.4195 0.0000 0.0000 -0.0250 0.4195 0.0000 -0.3702 0.0000 0.3702 0.0000 -0.3702 0.0000 0.0000 0.0000 0.0000 106. (0.00012) RY*( 5)Br 3 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.4980 0.0000 0.0000 -0.0069 0.5009 0.0000 0.0000 0.0000 0.0030 0.0000 -0.0004 0.0000 -0.0734 0.0000 -0.0730 0.0000 0.7002 0.0000 0.0036 107. (0.00012) RY*( 6)Br 3 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.2909 0.0000 0.0000 -0.0039 0.2858 0.0000 0.0000 -0.0080 0.5767 0.0000 -0.0845 0.0000 -0.0419 0.0000 0.0426 0.0000 -0.0036 0.0000 0.7002 108. (0.00001) RY*( 7)Br 3 s( 8.53%)p 4.16( 35.54%)d 6.55( 55.93%) 109. (0.00002) RY*( 8)Br 3 s( 96.44%)p 0.02( 1.70%)d 0.02( 1.86%) 110. (0.00000) RY*( 9)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 111. (0.00000) RY*(10)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 112. (0.00001) RY*(11)Br 3 s( 7.26%)p 5.00( 36.33%)d 7.77( 56.41%) 113. (0.00001) RY*(12)Br 3 s( 7.65%)p 4.72( 36.08%)d 7.36( 56.27%) 114. (0.00082) RY*( 1)Br 4 s( 74.27%)p 0.24( 18.05%)d 0.10( 7.68%) 0.0000 0.0000 0.0000 -0.0015 0.8600 -0.0547 0.0075 0.0006 0.0000 0.0000 0.0053 0.2452 0.0000 0.0000 -0.0053 -0.2452 0.0000 0.0000 -0.0053 -0.2452 0.0000 -0.1600 0.0000 -0.1600 0.0000 0.1600 0.0000 0.0000 0.0000 0.0000 115. (0.00040) RY*( 2)Br 4 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0061 0.0000 0.0000 -0.0172 -0.2251 0.0000 0.0000 0.0167 0.2191 0.0000 -0.5860 0.0000 0.6022 0.0000 0.0162 0.0000 -0.2294 0.0000 -0.3765 116. (0.00040) RY*( 3)Br 4 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.2565 0.0000 0.0000 -0.0094 -0.1230 0.0000 0.0000 -0.0102 -0.1335 0.0000 0.3570 0.0000 0.3290 0.0000 0.6860 0.0000 -0.3765 0.0000 0.2294 117. (0.00016) RY*( 4)Br 4 s( 5.89%)p 8.99( 52.99%)d 6.98( 41.12%) 0.0000 0.0000 0.0000 -0.0173 0.1623 0.1731 0.0480 0.0037 0.0000 0.0000 0.0250 -0.4195 0.0000 0.0000 -0.0250 0.4195 0.0000 0.0000 -0.0250 0.4195 0.0000 -0.3702 0.0000 -0.3702 0.0000 0.3702 0.0000 0.0000 0.0000 0.0000 118. (0.00012) RY*( 5)Br 4 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.4980 0.0000 0.0000 0.0069 -0.5009 0.0000 0.0000 0.0000 0.0030 0.0000 -0.0004 0.0000 0.0734 0.0000 0.0730 0.0000 0.7002 0.0000 0.0036 119. (0.00012) RY*( 6)Br 4 s( 0.00%)p 1.00( 49.90%)d 1.00( 50.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.2909 0.0000 0.0000 0.0039 -0.2858 0.0000 0.0000 -0.0080 0.5767 0.0000 -0.0845 0.0000 0.0419 0.0000 -0.0426 0.0000 -0.0036 0.0000 0.7002 120. (0.00001) RY*( 7)Br 4 s( 8.53%)p 4.16( 35.54%)d 6.55( 55.93%) 121. (0.00002) RY*( 8)Br 4 s( 96.44%)p 0.02( 1.70%)d 0.02( 1.86%) 122. (0.00000) RY*( 9)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 123. (0.00000) RY*(10)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 124. (0.00001) RY*(11)Br 4 s( 7.26%)p 5.00( 36.33%)d 7.77( 56.41%) 125. (0.00001) RY*(12)Br 4 s( 7.65%)p 4.72( 36.08%)d 7.36( 56.27%) 126. (0.02664) RY*( 1)Al 5 s( 0.00%)p 1.00( 53.24%)d 0.88( 46.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6838 0.0000 0.0000 127. (0.02664) RY*( 2)Al 5 s( 0.00%)p 1.00( 53.24%)d 0.88( 46.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7073 0.0000 0.0000 0.0000 0.0000 0.6838 0.0000 0.0000 0.0000 128. (0.02664) RY*( 3)Al 5 s( 0.00%)p 1.00( 53.24%)d 0.88( 46.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.7073 0.6838 0.0000 0.0000 0.0000 0.0000 129. (0.00769) RY*( 4)Al 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 1.0000 0.0000 130. (0.00769) RY*( 5)Al 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 1.0000 131. (0.00282) RY*( 6)Al 5 s(100.00%) 0.0000 0.0000 -0.0080 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 132. (0.00213) RY*( 7)Al 5 s( 0.00%)p 1.00( 49.40%)d 1.02( 50.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0520 -0.7009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7113 0.0000 0.0000 133. (0.00213) RY*( 8)Al 5 s( 0.00%)p 1.00( 49.40%)d 1.02( 50.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0520 -0.7009 0.7113 0.0000 0.0000 0.0000 0.0000 134. (0.00213) RY*( 9)Al 5 s( 0.00%)p 1.00( 49.40%)d 1.02( 50.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0520 -0.7009 0.0000 0.0000 0.0000 0.0000 0.7113 0.0000 0.0000 0.0000 135. (0.00001) RY*(10)Al 5 s(100.00%) 136. (0.12086) BD*( 1)Br 1 -Al 5 ( 17.43%) 0.4175*Br 1 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.5529 -0.0031 -0.0034 0.0006 0.0000 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 -0.0283 0.0000 -0.0283 0.0000 -0.0283 0.0000 0.0000 0.0000 0.0000 ( 82.57%) -0.9087*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 -0.5000 -0.0040 0.0000 0.0000 -0.4912 -0.0461 0.0000 -0.4912 -0.0461 0.0000 -0.4912 -0.0461 -0.0813 -0.0813 -0.0813 0.0000 0.0000 137. (0.12086) BD*( 1)Br 2 -Al 5 ( 17.43%) 0.4175*Br 2 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.5529 -0.0031 -0.0034 0.0006 0.0000 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 -0.0283 0.0000 0.0283 0.0000 0.0283 0.0000 0.0000 0.0000 0.0000 ( 82.57%) -0.9087*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 -0.5000 -0.0040 0.0000 0.0000 0.4912 0.0461 0.0000 0.4912 0.0461 0.0000 -0.4912 -0.0461 -0.0813 0.0813 0.0813 0.0000 0.0000 138. (0.12086) BD*( 1)Br 3 -Al 5 ( 17.43%) 0.4175*Br 3 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.5529 -0.0031 -0.0034 0.0006 0.0000 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0283 0.0000 -0.0283 0.0000 0.0283 0.0000 0.0000 0.0000 0.0000 ( 82.57%) -0.9087*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 -0.5000 -0.0040 0.0000 0.0000 0.4912 0.0461 0.0000 -0.4912 -0.0461 0.0000 0.4912 0.0461 0.0813 -0.0813 0.0813 0.0000 0.0000 139. (0.12086) BD*( 1)Br 4 -Al 5 ( 17.43%) 0.4175*Br 4 s( 30.57%)p 2.26( 69.19%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.5529 -0.0031 -0.0034 0.0006 0.0000 0.0000 0.0000 0.4801 0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0000 -0.4801 -0.0104 0.0000 0.0283 0.0000 0.0283 0.0000 -0.0283 0.0000 0.0000 0.0000 0.0000 ( 82.57%) -0.9087*Al 5 s( 25.00%)p 2.92( 73.02%)d 0.08( 1.98%) 0.0000 0.0000 -0.5000 -0.0040 0.0000 0.0000 -0.4912 -0.0461 0.0000 0.4912 0.0461 0.0000 0.4912 0.0461 0.0813 0.0813 -0.0813 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 1 -- -- 54.7 45.0 -- -- -- -- 67. LP ( 2)Br 1 -- -- 89.3 135.5 -- -- -- -- 68. LP ( 3)Br 1 -- -- 35.3 226.4 -- -- -- -- 69. LP ( 1)Br 2 -- -- 54.7 225.0 -- -- -- -- 70. LP ( 2)Br 2 -- -- 90.7 135.5 -- -- -- -- 71. LP ( 3)Br 2 -- -- 35.3 46.4 -- -- -- -- 72. LP ( 1)Br 3 -- -- 125.3 135.0 -- -- -- -- 73. LP ( 2)Br 3 -- -- 90.7 44.5 -- -- -- -- 74. LP ( 3)Br 3 -- -- 35.3 133.6 -- -- -- -- 75. LP ( 1)Br 4 -- -- 125.3 315.0 -- -- -- -- 76. LP ( 2)Br 4 -- -- 89.3 44.5 -- -- -- -- 77. LP ( 3)Br 4 -- -- 35.3 313.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 -Al 5 /126. RY*( 1)Al 5 0.74 1.13 0.026 1. BD ( 1)Br 1 -Al 5 /127. RY*( 2)Al 5 0.74 1.13 0.026 1. BD ( 1)Br 1 -Al 5 /128. RY*( 3)Al 5 0.74 1.13 0.026 1. BD ( 1)Br 1 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.30 0.80 0.030 1. BD ( 1)Br 1 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.30 0.80 0.030 1. BD ( 1)Br 1 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.30 0.80 0.030 2. BD ( 1)Br 2 -Al 5 /126. RY*( 1)Al 5 0.74 1.13 0.026 2. BD ( 1)Br 2 -Al 5 /127. RY*( 2)Al 5 0.74 1.13 0.026 2. BD ( 1)Br 2 -Al 5 /128. RY*( 3)Al 5 0.74 1.13 0.026 2. BD ( 1)Br 2 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.30 0.80 0.030 2. BD ( 1)Br 2 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.30 0.80 0.030 2. BD ( 1)Br 2 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.30 0.80 0.030 3. BD ( 1)Br 3 -Al 5 /126. RY*( 1)Al 5 0.74 1.13 0.026 3. BD ( 1)Br 3 -Al 5 /127. RY*( 2)Al 5 0.74 1.13 0.026 3. BD ( 1)Br 3 -Al 5 /128. RY*( 3)Al 5 0.74 1.13 0.026 3. BD ( 1)Br 3 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.30 0.80 0.030 3. BD ( 1)Br 3 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.30 0.80 0.030 3. BD ( 1)Br 3 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.30 0.80 0.030 4. BD ( 1)Br 4 -Al 5 /126. RY*( 1)Al 5 0.74 1.13 0.026 4. BD ( 1)Br 4 -Al 5 /127. RY*( 2)Al 5 0.74 1.13 0.026 4. BD ( 1)Br 4 -Al 5 /128. RY*( 3)Al 5 0.74 1.13 0.026 4. BD ( 1)Br 4 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.30 0.80 0.030 4. BD ( 1)Br 4 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.30 0.80 0.030 4. BD ( 1)Br 4 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.30 0.80 0.030 6. CR ( 2)Br 1 /126. RY*( 1)Al 5 1.21 68.42 0.259 6. CR ( 2)Br 1 /127. RY*( 2)Al 5 1.21 68.42 0.259 6. CR ( 2)Br 1 /128. RY*( 3)Al 5 1.21 68.42 0.259 6. CR ( 2)Br 1 /131. RY*( 6)Al 5 0.95 68.08 0.227 20. CR ( 2)Br 2 /126. RY*( 1)Al 5 1.21 68.42 0.259 20. CR ( 2)Br 2 /127. RY*( 2)Al 5 1.21 68.42 0.259 20. CR ( 2)Br 2 /128. RY*( 3)Al 5 1.21 68.42 0.259 20. CR ( 2)Br 2 /131. RY*( 6)Al 5 0.95 68.08 0.227 34. CR ( 2)Br 3 /126. RY*( 1)Al 5 1.21 68.42 0.259 34. CR ( 2)Br 3 /127. RY*( 2)Al 5 1.21 68.42 0.259 34. CR ( 2)Br 3 /128. RY*( 3)Al 5 1.21 68.42 0.259 34. CR ( 2)Br 3 /131. RY*( 6)Al 5 0.95 68.08 0.227 48. CR ( 2)Br 4 /126. RY*( 1)Al 5 1.21 68.42 0.259 48. CR ( 2)Br 4 /127. RY*( 2)Al 5 1.21 68.42 0.259 48. CR ( 2)Br 4 /128. RY*( 3)Al 5 1.21 68.42 0.259 48. CR ( 2)Br 4 /131. RY*( 6)Al 5 0.95 68.08 0.227 66. LP ( 1)Br 1 /126. RY*( 1)Al 5 1.71 1.34 0.043 66. LP ( 1)Br 1 /127. RY*( 2)Al 5 1.71 1.34 0.043 66. LP ( 1)Br 1 /128. RY*( 3)Al 5 1.71 1.34 0.043 66. LP ( 1)Br 1 /131. RY*( 6)Al 5 0.69 1.00 0.024 67. LP ( 2)Br 1 /129. RY*( 4)Al 5 0.89 0.86 0.025 67. LP ( 2)Br 1 /138. BD*( 1)Br 3 -Al 5 5.33 0.40 0.042 67. LP ( 2)Br 1 /139. BD*( 1)Br 4 -Al 5 5.51 0.40 0.043 68. LP ( 3)Br 1 /130. RY*( 5)Al 5 0.89 0.86 0.025 68. LP ( 3)Br 1 /137. BD*( 1)Br 2 -Al 5 7.22 0.40 0.049 68. LP ( 3)Br 1 /138. BD*( 1)Br 3 -Al 5 1.90 0.40 0.025 68. LP ( 3)Br 1 /139. BD*( 1)Br 4 -Al 5 1.72 0.40 0.024 69. LP ( 1)Br 2 /126. RY*( 1)Al 5 1.71 1.34 0.043 69. LP ( 1)Br 2 /127. RY*( 2)Al 5 1.71 1.34 0.043 69. LP ( 1)Br 2 /128. RY*( 3)Al 5 1.71 1.34 0.043 69. LP ( 1)Br 2 /131. RY*( 6)Al 5 0.69 1.00 0.024 70. LP ( 2)Br 2 /129. RY*( 4)Al 5 0.89 0.86 0.025 70. LP ( 2)Br 2 /138. BD*( 1)Br 3 -Al 5 5.51 0.40 0.043 70. LP ( 2)Br 2 /139. BD*( 1)Br 4 -Al 5 5.33 0.40 0.042 71. LP ( 3)Br 2 /130. RY*( 5)Al 5 0.89 0.86 0.025 71. LP ( 3)Br 2 /136. BD*( 1)Br 1 -Al 5 7.22 0.40 0.049 71. LP ( 3)Br 2 /138. BD*( 1)Br 3 -Al 5 1.72 0.40 0.024 71. LP ( 3)Br 2 /139. BD*( 1)Br 4 -Al 5 1.90 0.40 0.025 72. LP ( 1)Br 3 /126. RY*( 1)Al 5 1.71 1.34 0.043 72. LP ( 1)Br 3 /127. RY*( 2)Al 5 1.71 1.34 0.043 72. LP ( 1)Br 3 /128. RY*( 3)Al 5 1.71 1.34 0.043 72. LP ( 1)Br 3 /131. RY*( 6)Al 5 0.69 1.00 0.024 73. LP ( 2)Br 3 /129. RY*( 4)Al 5 0.89 0.86 0.025 73. LP ( 2)Br 3 /136. BD*( 1)Br 1 -Al 5 5.33 0.40 0.042 73. LP ( 2)Br 3 /137. BD*( 1)Br 2 -Al 5 5.51 0.40 0.043 74. LP ( 3)Br 3 /130. RY*( 5)Al 5 0.89 0.86 0.025 74. LP ( 3)Br 3 /136. BD*( 1)Br 1 -Al 5 1.90 0.40 0.025 74. LP ( 3)Br 3 /137. BD*( 1)Br 2 -Al 5 1.72 0.40 0.024 74. LP ( 3)Br 3 /139. BD*( 1)Br 4 -Al 5 7.22 0.40 0.049 75. LP ( 1)Br 4 /126. RY*( 1)Al 5 1.71 1.34 0.043 75. LP ( 1)Br 4 /127. RY*( 2)Al 5 1.71 1.34 0.043 75. LP ( 1)Br 4 /128. RY*( 3)Al 5 1.71 1.34 0.043 75. LP ( 1)Br 4 /131. RY*( 6)Al 5 0.69 1.00 0.024 76. LP ( 2)Br 4 /129. RY*( 4)Al 5 0.89 0.86 0.025 76. LP ( 2)Br 4 /136. BD*( 1)Br 1 -Al 5 5.51 0.40 0.043 76. LP ( 2)Br 4 /137. BD*( 1)Br 2 -Al 5 5.33 0.40 0.042 77. LP ( 3)Br 4 /130. RY*( 5)Al 5 0.89 0.86 0.025 77. LP ( 3)Br 4 /136. BD*( 1)Br 1 -Al 5 1.72 0.40 0.024 77. LP ( 3)Br 4 /137. BD*( 1)Br 2 -Al 5 1.90 0.40 0.025 77. LP ( 3)Br 4 /138. BD*( 1)Br 3 -Al 5 7.22 0.40 0.049 136. BD*( 1)Br 1 -Al 5 / 81. RY*( 4)Br 1 2.04 0.45 0.109 136. BD*( 1)Br 1 -Al 5 /126. RY*( 1)Al 5 1.81 0.34 0.081 136. BD*( 1)Br 1 -Al 5 /127. RY*( 2)Al 5 1.81 0.34 0.081 136. BD*( 1)Br 1 -Al 5 /128. RY*( 3)Al 5 1.81 0.34 0.081 137. BD*( 1)Br 2 -Al 5 / 93. RY*( 4)Br 2 2.04 0.45 0.109 137. BD*( 1)Br 2 -Al 5 /126. RY*( 1)Al 5 1.81 0.34 0.081 137. BD*( 1)Br 2 -Al 5 /127. RY*( 2)Al 5 1.81 0.34 0.081 137. BD*( 1)Br 2 -Al 5 /128. RY*( 3)Al 5 1.81 0.34 0.081 138. BD*( 1)Br 3 -Al 5 /105. RY*( 4)Br 3 2.04 0.45 0.109 138. BD*( 1)Br 3 -Al 5 /126. RY*( 1)Al 5 1.81 0.34 0.081 138. BD*( 1)Br 3 -Al 5 /127. RY*( 2)Al 5 1.81 0.34 0.081 138. BD*( 1)Br 3 -Al 5 /128. RY*( 3)Al 5 1.81 0.34 0.081 139. BD*( 1)Br 4 -Al 5 /117. RY*( 4)Br 4 2.04 0.45 0.109 139. BD*( 1)Br 4 -Al 5 /126. RY*( 1)Al 5 1.81 0.34 0.081 139. BD*( 1)Br 4 -Al 5 /127. RY*( 2)Al 5 1.81 0.34 0.081 139. BD*( 1)Br 4 -Al 5 /128. RY*( 3)Al 5 1.81 0.34 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Br 1 -Al 5 1.97931 -0.53185 137(g),138(g),139(g),126(g) 127(g),128(g) 2. BD ( 1)Br 2 -Al 5 1.97931 -0.53185 136(g),138(g),139(g),126(g) 127(g),128(g) 3. BD ( 1)Br 3 -Al 5 1.97931 -0.53185 136(g),137(g),139(g),126(g) 127(g),128(g) 4. BD ( 1)Br 4 -Al 5 1.97931 -0.53185 136(g),137(g),138(g),126(g) 127(g),128(g) 5. CR ( 1)Br 1 2.00000 -476.41091 6. CR ( 2)Br 1 1.99993 -67.82059 126(v),127(v),128(v),131(v) 7. CR ( 3)Br 1 1.99980 -8.15612 8. CR ( 4)Br 1 1.99999 -55.34844 9. CR ( 5)Br 1 1.99996 -7.21651 10. CR ( 6)Br 1 1.99999 -55.34844 11. CR ( 7)Br 1 1.99996 -7.21651 12. CR ( 8)Br 1 1.99999 -55.34844 13. CR ( 9)Br 1 1.99996 -7.21651 14. CR ( 10)Br 1 1.99998 -2.47289 15. CR ( 11)Br 1 1.99998 -2.47289 16. CR ( 12)Br 1 1.99998 -2.47289 17. CR ( 13)Br 1 1.99999 -2.47283 18. CR ( 14)Br 1 1.99999 -2.47283 19. CR ( 1)Br 2 2.00000 -476.41091 20. CR ( 2)Br 2 1.99993 -67.82059 126(v),127(v),128(v),131(v) 21. CR ( 3)Br 2 1.99980 -8.15612 22. CR ( 4)Br 2 1.99999 -55.34844 23. CR ( 5)Br 2 1.99996 -7.21651 24. CR ( 6)Br 2 1.99999 -55.34844 25. CR ( 7)Br 2 1.99996 -7.21651 26. CR ( 8)Br 2 1.99999 -55.34844 27. CR ( 9)Br 2 1.99996 -7.21651 28. CR ( 10)Br 2 1.99998 -2.47289 29. CR ( 11)Br 2 1.99998 -2.47289 30. CR ( 12)Br 2 1.99998 -2.47289 31. CR ( 13)Br 2 1.99999 -2.47283 32. CR ( 14)Br 2 1.99999 -2.47283 33. CR ( 1)Br 3 2.00000 -476.41091 34. CR ( 2)Br 3 1.99993 -67.82059 126(v),127(v),128(v),131(v) 35. CR ( 3)Br 3 1.99980 -8.15612 36. CR ( 4)Br 3 1.99999 -55.34844 37. CR ( 5)Br 3 1.99996 -7.21651 38. CR ( 6)Br 3 1.99999 -55.34844 39. CR ( 7)Br 3 1.99996 -7.21651 40. CR ( 8)Br 3 1.99999 -55.34844 41. CR ( 9)Br 3 1.99996 -7.21651 42. CR ( 10)Br 3 1.99998 -2.47289 43. CR ( 11)Br 3 1.99998 -2.47289 44. CR ( 12)Br 3 1.99998 -2.47289 45. CR ( 13)Br 3 1.99999 -2.47283 46. CR ( 14)Br 3 1.99999 -2.47283 47. CR ( 1)Br 4 2.00000 -476.41091 48. CR ( 2)Br 4 1.99993 -67.82059 126(v),127(v),128(v),131(v) 49. CR ( 3)Br 4 1.99980 -8.15612 50. CR ( 4)Br 4 1.99999 -55.34844 51. CR ( 5)Br 4 1.99996 -7.21651 52. CR ( 6)Br 4 1.99999 -55.34844 53. CR ( 7)Br 4 1.99996 -7.21651 54. CR ( 8)Br 4 1.99999 -55.34844 55. CR ( 9)Br 4 1.99996 -7.21651 56. CR ( 10)Br 4 1.99998 -2.47289 57. CR ( 11)Br 4 1.99998 -2.47289 58. CR ( 12)Br 4 1.99998 -2.47289 59. CR ( 13)Br 4 1.99999 -2.47283 60. CR ( 14)Br 4 1.99999 -2.47283 61. CR ( 1)Al 5 2.00000 -54.18133 62. CR ( 2)Al 5 1.99994 -5.77403 63. CR ( 3)Al 5 1.99999 -2.58535 64. CR ( 4)Al 5 1.99999 -2.58535 65. CR ( 5)Al 5 1.99999 -2.58535 66. LP ( 1)Br 1 1.98470 -0.73883 126(v),127(v),128(v),131(v) 67. LP ( 2)Br 1 1.94373 -0.13744 139(v),138(v),129(v) 68. LP ( 3)Br 1 1.94373 -0.13744 137(v),138(v),139(v),130(v) 69. LP ( 1)Br 2 1.98470 -0.73883 126(v),127(v),128(v),131(v) 70. LP ( 2)Br 2 1.94373 -0.13744 138(v),139(v),129(v) 71. LP ( 3)Br 2 1.94373 -0.13744 136(v),139(v),138(v),130(v) 72. LP ( 1)Br 3 1.98470 -0.73883 126(v),127(v),128(v),131(v) 73. LP ( 2)Br 3 1.94373 -0.13744 137(v),136(v),129(v) 74. LP ( 3)Br 3 1.94373 -0.13744 139(v),136(v),137(v),130(v) 75. LP ( 1)Br 4 1.98470 -0.73883 126(v),127(v),128(v),131(v) 76. LP ( 2)Br 4 1.94373 -0.13744 136(v),137(v),129(v) 77. LP ( 3)Br 4 1.94373 -0.13744 138(v),137(v),136(v),130(v) 78. RY*( 1)Br 1 0.00082 1.38268 79. RY*( 2)Br 1 0.00040 0.70618 80. RY*( 3)Br 1 0.00040 0.70618 81. RY*( 4)Br 1 0.00016 0.71243 82. RY*( 5)Br 1 0.00012 0.65697 83. RY*( 6)Br 1 0.00012 0.65697 84. RY*( 7)Br 1 0.00001 0.97598 85. RY*( 8)Br 1 0.00002 16.84303 86. RY*( 9)Br 1 0.00000 21.17169 87. RY*( 10)Br 1 0.00000 47.02505 88. RY*( 11)Br 1 0.00001 0.98987 89. RY*( 12)Br 1 0.00001 0.97721 90. RY*( 1)Br 2 0.00082 1.38268 91. RY*( 2)Br 2 0.00040 0.70618 92. RY*( 3)Br 2 0.00040 0.70618 93. RY*( 4)Br 2 0.00016 0.71243 94. RY*( 5)Br 2 0.00012 0.65697 95. RY*( 6)Br 2 0.00012 0.65697 96. RY*( 7)Br 2 0.00001 0.97598 97. RY*( 8)Br 2 0.00002 16.84303 98. RY*( 9)Br 2 0.00000 21.17171 99. RY*( 10)Br 2 0.00000 47.02503 100. RY*( 11)Br 2 0.00001 0.98987 101. RY*( 12)Br 2 0.00001 0.97721 102. RY*( 1)Br 3 0.00082 1.38268 103. RY*( 2)Br 3 0.00040 0.70618 104. RY*( 3)Br 3 0.00040 0.70618 105. RY*( 4)Br 3 0.00016 0.71243 106. RY*( 5)Br 3 0.00012 0.65697 107. RY*( 6)Br 3 0.00012 0.65697 108. RY*( 7)Br 3 0.00001 0.97598 109. RY*( 8)Br 3 0.00002 16.84303 110. RY*( 9)Br 3 0.00000 21.17168 111. RY*( 10)Br 3 0.00000 47.02506 112. RY*( 11)Br 3 0.00001 0.98987 113. RY*( 12)Br 3 0.00001 0.97721 114. RY*( 1)Br 4 0.00082 1.38268 115. RY*( 2)Br 4 0.00040 0.70618 116. RY*( 3)Br 4 0.00040 0.70618 117. RY*( 4)Br 4 0.00016 0.71243 118. RY*( 5)Br 4 0.00012 0.65697 119. RY*( 6)Br 4 0.00012 0.65697 120. RY*( 7)Br 4 0.00001 0.97598 121. RY*( 8)Br 4 0.00002 16.84303 122. RY*( 9)Br 4 0.00000 21.17168 123. RY*( 10)Br 4 0.00000 47.02505 124. RY*( 11)Br 4 0.00001 0.98987 125. RY*( 12)Br 4 0.00001 0.97721 126. RY*( 1)Al 5 0.02664 0.60171 127. RY*( 2)Al 5 0.02664 0.60171 128. RY*( 3)Al 5 0.02664 0.60171 129. RY*( 4)Al 5 0.00769 0.72735 130. RY*( 5)Al 5 0.00769 0.72735 131. RY*( 6)Al 5 0.00282 0.26274 132. RY*( 7)Al 5 0.00213 0.59650 133. RY*( 8)Al 5 0.00213 0.59650 134. RY*( 9)Al 5 0.00213 0.59650 135. RY*( 10)Al 5 0.00001 2.18951 136. BD*( 1)Br 1 -Al 5 0.12086 0.26568 137(g),138(g),139(g),131(g) 81(g),126(g),127(g),128(g) 137. BD*( 1)Br 2 -Al 5 0.12086 0.26568 136(g),138(g),139(g),131(g) 93(g),126(g),127(g),128(g) 138. BD*( 1)Br 3 -Al 5 0.12086 0.26568 139(g),136(g),137(g),131(g) 105(g),126(g),127(g),128(g) 139. BD*( 1)Br 4 -Al 5 0.12086 0.26568 138(g),136(g),137(g),131(g) 117(g),126(g),127(g),128(g) ------------------------------- Total Lewis 153.40376 ( 99.6128%) Valence non-Lewis 0.48343 ( 0.3139%) Rydberg non-Lewis 0.11281 ( 0.0733%) ------------------------------- 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 35 0.000000000 0.000000000 0.012099954 2 35 0.000000000 -0.011407946 -0.004033318 3 35 -0.009879571 0.005703973 -0.004033318 4 35 0.009879571 0.005703973 -0.004033318 5 13 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012099954 RMS 0.006248390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012099954 RMS 0.006467698 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 0.11303 R2 0.00000 0.11303 R3 0.00000 0.00000 0.11303 R4 0.00000 0.00000 0.00000 0.11303 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 0.01828 D2 0.00000 0.01828 D3 0.00000 0.00000 0.01828 D4 0.00000 0.00000 0.00000 0.01828 ITU= 0 Eigenvalues --- 0.08958 0.09888 0.11303 0.11303 0.11303 Eigenvalues --- 0.11303 0.14186 0.25000 0.25000 RFO step: Lambda=-4.96335834D-03 EMin= 8.95785157D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05481480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 0.01210 0.00000 0.10255 0.10255 4.41112 R2 4.30858 0.01210 0.00000 0.10255 0.10255 4.41112 R3 4.30858 0.01210 0.00000 0.10255 0.10255 4.41112 R4 4.30858 0.01210 0.00000 0.10255 0.10255 4.41112 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 0.012100 0.000450 NO RMS Force 0.006468 0.000300 NO Maximum Displacement 0.102549 0.001800 NO RMS Displacement 0.054815 0.001200 NO Predicted change in Energy=-2.586071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 2.334266 2 35 0 0.000000 -2.200767 -0.778089 3 35 0 -1.905921 1.100384 -0.778089 4 35 0 1.905921 1.100384 -0.778089 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.811841 0.000000 3 Br 3.811841 3.811841 0.000000 4 Br 3.811841 3.811841 3.811841 0.000000 5 Al 2.334266 2.334266 2.334266 2.334266 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 35 0 1.347689 1.347689 1.347689 2 35 0 -1.347689 -1.347689 1.347689 3 35 0 -1.347689 1.347689 -1.347689 4 35 0 1.347689 -1.347689 -1.347689 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4407270 0.4407270 0.4407270 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 1432.9538264580 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: "H:\1styearlab\yht17_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) (T1) (T1) (T1) (T2) (T2) (T2) (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) = -10529.6711767 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -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 35 0.000000000 0.000000000 -0.001932606 2 35 0.000000000 0.001822078 0.000644202 3 35 0.001577966 -0.000911039 0.000644202 4 35 -0.001577966 -0.000911039 0.000644202 5 13 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932606 RMS 0.000997993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001932606 RMS 0.001033021 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= -1.99D-03 DEPred=-2.59D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1529D-01 Trust test= 7.68D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11898 R2 0.00595 0.11898 R3 0.00595 0.00595 0.11898 R4 0.00595 0.00595 0.00595 0.11898 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 0.01828 D2 0.00000 0.01828 D3 0.00000 0.00000 0.01828 D4 0.00000 0.00000 0.00000 0.01828 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08958 0.09888 0.11303 0.11303 0.11303 Eigenvalues --- 0.13684 0.14186 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 8.95785157D-02 Quartic linear search produced a step of -0.15096. Iteration 1 RMS(Cart)= 0.00827473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41112 -0.00193 -0.01548 0.00000 -0.01548 4.39564 R2 4.41112 -0.00193 -0.01548 0.00000 -0.01548 4.39564 R3 4.41112 -0.00193 -0.01548 0.00000 -0.01548 4.39564 R4 4.41112 -0.00193 -0.01548 0.00000 -0.01548 4.39564 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 0.001933 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.015481 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-5.408568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 2.326074 2 35 0 0.000000 -2.193044 -0.775358 3 35 0 -1.899232 1.096522 -0.775358 4 35 0 1.899232 1.096522 -0.775358 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.798464 0.000000 3 Br 3.798464 3.798464 0.000000 4 Br 3.798464 3.798464 3.798464 0.000000 5 Al 2.326074 2.326074 2.326074 2.326074 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 35 0 1.342960 1.342960 1.342960 2 35 0 -1.342960 -1.342960 1.342960 3 35 0 -1.342960 1.342960 -1.342960 4 35 0 1.342960 -1.342960 -1.342960 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438368 0.4438368 0.4438368 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 1438.0004099347 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: "H:\1styearlab\yht17_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) 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 7 cycles NFock= 7 Conv=0.18D-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 35 0.000000000 0.000000000 0.000002715 2 35 0.000000000 -0.000002559 -0.000000905 3 35 -0.000002217 0.000001280 -0.000000905 4 35 0.000002217 0.000001280 -0.000000905 5 13 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002715 RMS 0.000001451 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= -6.01D-05 DEPred=-5.41D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.2884D-02 Trust test= 1.11D+00 RLast= 3.10D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11603 R2 0.00300 0.11603 R3 0.00300 0.00300 0.11603 R4 0.00300 0.00300 0.00300 0.11603 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 0.01828 D2 0.00000 0.01828 D3 0.00000 0.00000 0.01828 D4 0.00000 0.00000 0.00000 0.01828 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08958 0.09888 0.11303 0.11303 0.11303 Eigenvalues --- 0.12502 0.14186 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 8.95785157D-02 Quartic linear search produced a step of -0.00138. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39564 0.00000 0.00002 0.00000 0.00002 4.39567 R2 4.39564 0.00000 0.00002 0.00000 0.00002 4.39567 R3 4.39564 0.00000 0.00002 0.00000 0.00002 4.39567 R4 4.39564 0.00000 0.00002 0.00000 0.00002 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 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.178718D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.3261 -DE/DX = 0.0 ! ! R2 R(2,5) 2.3261 -DE/DX = 0.0 ! ! R3 R(3,5) 2.3261 -DE/DX = 0.0 ! ! R4 R(4,5) 2.3261 -DE/DX = 0.0 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 2.326074 2 35 0 0.000000 -2.193044 -0.775358 3 35 0 -1.899232 1.096522 -0.775358 4 35 0 1.899232 1.096522 -0.775358 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.798464 0.000000 3 Br 3.798464 3.798464 0.000000 4 Br 3.798464 3.798464 3.798464 0.000000 5 Al 2.326074 2.326074 2.326074 2.326074 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 35 0 1.342960 1.342960 1.342960 2 35 0 -1.342960 -1.342960 1.342960 3 35 0 -1.342960 1.342960 -1.342960 4 35 0 1.342960 -1.342960 -1.342960 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438368 0.4438368 0.4438368 ********************************************************************** 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 -56.22066 -56.21940 -56.21940 -56.21940 Alpha occ. eigenvalues -- -56.21923 -56.21923 -56.21923 -56.21898 -56.21898 Alpha occ. eigenvalues -- -55.96942 -8.41364 -8.41299 -8.41299 -8.41299 Alpha occ. eigenvalues -- -6.36170 -6.36170 -6.36170 -6.36169 -6.35603 Alpha occ. eigenvalues -- -6.35603 -6.35603 -6.35602 -6.35602 -6.35602 Alpha occ. eigenvalues -- -6.35601 -6.35601 -4.04473 -2.59823 -2.59823 Alpha occ. eigenvalues -- -2.59823 -2.47827 -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 -- -0.27588 -0.19803 -0.19803 -0.19803 -0.15118 Alpha occ. eigenvalues -- -0.15118 -0.14412 -0.14412 -0.14412 -0.12452 Alpha occ. eigenvalues -- -0.12452 -0.12452 Alpha virt. eigenvalues -- 0.15203 0.20583 0.20583 0.20583 0.23806 Alpha virt. eigenvalues -- 0.31218 0.31218 0.31218 0.43889 0.43889 Alpha virt. eigenvalues -- 0.46700 0.46700 0.46700 0.54892 0.54892 Alpha virt. eigenvalues -- 0.54892 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 0.65853 0.65853 Alpha virt. eigenvalues -- 0.69314 0.69737 0.69737 0.69737 0.76226 Alpha virt. eigenvalues -- 0.76226 0.76226 0.83731 0.83731 0.83731 Alpha virt. eigenvalues -- 0.91531 0.91531 0.91531 0.93365 0.93365 Alpha virt. eigenvalues -- 1.00506 1.18266 1.18266 1.18266 1.81405 Alpha virt. eigenvalues -- 1.81405 1.81405 1.88522 2.21448 8.87364 Alpha virt. eigenvalues -- 8.87364 8.87364 8.99410 74.95002 74.95002 Alpha virt. eigenvalues -- 74.95002 77.59495 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 Br 1S 0.49747 0.49742 0.49742 0.49742 -0.21043 2 2S 0.01640 0.01614 0.01614 0.01614 0.58527 3 3S -0.02247 -0.02164 -0.02164 -0.02164 -0.14534 4 4S -0.02271 -0.02177 -0.02177 -0.02177 -0.20440 5 5S -0.01100 -0.01166 -0.01166 -0.01166 -0.09254 6 6S -0.01603 -0.01191 -0.01191 -0.01191 -0.13600 7 7PX -0.00001 0.00000 -0.00001 -0.00001 -0.00013 8 7PY -0.00001 -0.00001 0.00000 -0.00001 -0.00013 9 7PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00013 10 8PX 0.00003 0.00001 0.00003 0.00003 0.00024 11 8PY 0.00003 0.00003 0.00001 0.00003 0.00024 12 8PZ 0.00003 0.00003 0.00003 0.00001 0.00024 13 9PX -0.00017 -0.00006 -0.00017 -0.00017 -0.00146 14 9PY -0.00017 -0.00017 -0.00006 -0.00017 -0.00146 15 9PZ -0.00017 -0.00017 -0.00017 -0.00006 -0.00146 16 10PX 0.00073 0.00004 0.00043 0.00043 0.00621 17 10PY 0.00073 0.00043 0.00004 0.00043 0.00621 18 10PZ 0.00073 0.00043 0.00043 0.00004 0.00621 19 11XX 0.02174 0.02077 0.02078 0.02078 0.18589 20 11YY 0.02174 0.02078 0.02077 0.02078 0.18589 21 11ZZ 0.02174 0.02078 0.02078 0.02077 0.18589 22 11XY 0.00000 0.00001 0.00001 0.00000 0.00004 23 11XZ 0.00000 0.00001 0.00000 0.00001 0.00004 24 11YZ 0.00000 0.00000 0.00001 0.00001 0.00004 25 12XX 0.00673 0.00588 0.00579 0.00579 0.05689 26 12YY 0.00673 0.00579 0.00588 0.00579 0.05689 27 12ZZ 0.00673 0.00579 0.00579 0.00588 0.05689 28 12XY -0.00005 -0.00002 -0.00002 0.00002 -0.00044 29 12XZ -0.00005 -0.00002 0.00002 -0.00002 -0.00044 30 12YZ -0.00005 0.00002 -0.00002 -0.00002 -0.00044 31 2 Br 1S 0.49747 -0.49742 -0.49742 0.49742 -0.21043 32 2S 0.01640 -0.01614 -0.01614 0.01614 0.58527 33 3S -0.02247 0.02164 0.02164 -0.02164 -0.14534 34 4S -0.02271 0.02177 0.02177 -0.02177 -0.20440 35 5S -0.01100 0.01166 0.01166 -0.01166 -0.09254 36 6S -0.01603 0.01191 0.01191 -0.01191 -0.13600 37 7PX 0.00001 0.00000 -0.00001 0.00001 0.00013 38 7PY 0.00001 -0.00001 0.00000 0.00001 0.00013 39 7PZ -0.00001 0.00001 0.00001 0.00000 -0.00013 40 8PX -0.00003 0.00001 0.00003 -0.00003 -0.00024 41 8PY -0.00003 0.00003 0.00001 -0.00003 -0.00024 42 8PZ 0.00003 -0.00003 -0.00003 0.00001 0.00024 43 9PX 0.00017 -0.00006 -0.00017 0.00017 0.00146 44 9PY 0.00017 -0.00017 -0.00006 0.00017 0.00146 45 9PZ -0.00017 0.00017 0.00017 -0.00006 -0.00146 46 10PX -0.00073 0.00004 0.00043 -0.00043 -0.00621 47 10PY -0.00073 0.00043 0.00004 -0.00043 -0.00621 48 10PZ 0.00073 -0.00043 -0.00043 0.00004 0.00621 49 11XX 0.02174 -0.02077 -0.02078 0.02078 0.18589 50 11YY 0.02174 -0.02078 -0.02077 0.02078 0.18589 51 11ZZ 0.02174 -0.02078 -0.02078 0.02077 0.18589 52 11XY 0.00000 -0.00001 -0.00001 0.00000 0.00004 53 11XZ 0.00000 0.00001 0.00000 -0.00001 -0.00004 54 11YZ 0.00000 0.00000 0.00001 -0.00001 -0.00004 55 12XX 0.00673 -0.00588 -0.00579 0.00579 0.05689 56 12YY 0.00673 -0.00579 -0.00588 0.00579 0.05689 57 12ZZ 0.00673 -0.00579 -0.00579 0.00588 0.05689 58 12XY -0.00005 0.00002 0.00002 0.00002 -0.00044 59 12XZ 0.00005 -0.00002 0.00002 0.00002 0.00044 60 12YZ 0.00005 0.00002 -0.00002 0.00002 0.00044 61 3 Br 1S 0.49747 -0.49742 0.49742 -0.49742 -0.21043 62 2S 0.01640 -0.01614 0.01614 -0.01614 0.58527 63 3S -0.02247 0.02164 -0.02164 0.02164 -0.14534 64 4S -0.02271 0.02177 -0.02177 0.02177 -0.20440 65 5S -0.01100 0.01166 -0.01166 0.01166 -0.09254 66 6S -0.01603 0.01191 -0.01191 0.01191 -0.13600 67 7PX 0.00001 0.00000 0.00001 -0.00001 0.00013 68 7PY -0.00001 0.00001 0.00000 0.00001 -0.00013 69 7PZ 0.00001 -0.00001 0.00001 0.00000 0.00013 70 8PX -0.00003 0.00001 -0.00003 0.00003 -0.00024 71 8PY 0.00003 -0.00003 0.00001 -0.00003 0.00024 72 8PZ -0.00003 0.00003 -0.00003 0.00001 -0.00024 73 9PX 0.00017 -0.00006 0.00017 -0.00017 0.00146 74 9PY -0.00017 0.00017 -0.00006 0.00017 -0.00146 75 9PZ 0.00017 -0.00017 0.00017 -0.00006 0.00146 76 10PX -0.00073 0.00004 -0.00043 0.00043 -0.00621 77 10PY 0.00073 -0.00043 0.00004 -0.00043 0.00621 78 10PZ -0.00073 0.00043 -0.00043 0.00004 -0.00621 79 11XX 0.02174 -0.02077 0.02078 -0.02078 0.18589 80 11YY 0.02174 -0.02078 0.02077 -0.02078 0.18589 81 11ZZ 0.02174 -0.02078 0.02078 -0.02077 0.18589 82 11XY 0.00000 0.00001 -0.00001 0.00000 -0.00004 83 11XZ 0.00000 -0.00001 0.00000 -0.00001 0.00004 84 11YZ 0.00000 0.00000 -0.00001 0.00001 -0.00004 85 12XX 0.00673 -0.00588 0.00579 -0.00579 0.05689 86 12YY 0.00673 -0.00579 0.00588 -0.00579 0.05689 87 12ZZ 0.00673 -0.00579 0.00579 -0.00588 0.05689 88 12XY 0.00005 -0.00002 0.00002 0.00002 0.00044 89 12XZ -0.00005 0.00002 0.00002 0.00002 -0.00044 90 12YZ 0.00005 0.00002 0.00002 -0.00002 0.00044 91 4 Br 1S 0.49747 0.49742 -0.49742 -0.49742 -0.21043 92 2S 0.01640 0.01614 -0.01614 -0.01614 0.58527 93 3S -0.02247 -0.02164 0.02164 0.02164 -0.14534 94 4S -0.02271 -0.02177 0.02177 0.02177 -0.20440 95 5S -0.01100 -0.01166 0.01166 0.01166 -0.09254 96 6S -0.01603 -0.01191 0.01191 0.01191 -0.13600 97 7PX -0.00001 0.00000 0.00001 0.00001 -0.00013 98 7PY 0.00001 0.00001 0.00000 -0.00001 0.00013 99 7PZ 0.00001 0.00001 -0.00001 0.00000 0.00013 100 8PX 0.00003 0.00001 -0.00003 -0.00003 0.00024 101 8PY -0.00003 -0.00003 0.00001 0.00003 -0.00024 102 8PZ -0.00003 -0.00003 0.00003 0.00001 -0.00024 103 9PX -0.00017 -0.00006 0.00017 0.00017 -0.00146 104 9PY 0.00017 0.00017 -0.00006 -0.00017 0.00146 105 9PZ 0.00017 0.00017 -0.00017 -0.00006 0.00146 106 10PX 0.00073 0.00004 -0.00043 -0.00043 0.00621 107 10PY -0.00073 -0.00043 0.00004 0.00043 -0.00621 108 10PZ -0.00073 -0.00043 0.00043 0.00004 -0.00621 109 11XX 0.02174 0.02077 -0.02078 -0.02078 0.18589 110 11YY 0.02174 0.02078 -0.02077 -0.02078 0.18589 111 11ZZ 0.02174 0.02078 -0.02078 -0.02077 0.18589 112 11XY 0.00000 -0.00001 0.00001 0.00000 -0.00004 113 11XZ 0.00000 -0.00001 0.00000 0.00001 -0.00004 114 11YZ 0.00000 0.00000 -0.00001 -0.00001 0.00004 115 12XX 0.00673 0.00588 -0.00579 -0.00579 0.05689 116 12YY 0.00673 0.00579 -0.00588 -0.00579 0.05689 117 12ZZ 0.00673 0.00579 -0.00579 -0.00588 0.05689 118 12XY 0.00005 0.00002 -0.00002 0.00002 0.00044 119 12XZ 0.00005 0.00002 0.00002 -0.00002 0.00044 120 12YZ -0.00005 0.00002 0.00002 0.00002 -0.00044 121 5 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 122 2S -0.00003 0.00000 0.00000 0.00000 -0.00029 123 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 126 3S -0.00068 0.00000 0.00000 0.00000 -0.00566 127 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 130 4S 0.00708 0.00000 0.00000 0.00000 0.06035 131 4PX 0.00000 0.00197 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00197 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00197 0.00000 134 5XX 0.00001 0.00000 0.00000 0.00000 0.00004 135 5YY 0.00001 0.00000 0.00000 0.00000 0.00004 136 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00004 137 5XY 0.00000 0.00000 0.00000 -0.00016 0.00000 138 5XZ 0.00000 0.00000 -0.00016 0.00000 0.00000 139 5YZ 0.00000 -0.00016 0.00000 0.00000 0.00000 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 Br 1S -0.21066 -0.21066 -0.21066 0.00006 0.00006 2 2S 0.58389 0.58389 0.58389 0.00081 0.00081 3 3S -0.14077 -0.14077 -0.14077 -0.00230 -0.00230 4 4S -0.20082 -0.20082 -0.20082 -0.00159 -0.00159 5 5S -0.10008 -0.10008 -0.10008 0.00169 0.00169 6 6S -0.10266 -0.10266 -0.10266 -0.01042 -0.01042 7 7PX -0.00013 -0.00012 -0.00013 0.27672 0.27672 8 7PY -0.00012 -0.00013 -0.00013 0.27672 0.29239 9 7PZ -0.00013 -0.00013 -0.00012 0.29239 0.27672 10 8PX 0.00028 0.00010 0.00028 0.01742 0.01742 11 8PY 0.00010 0.00028 0.00028 0.01742 0.01842 12 8PZ 0.00028 0.00028 0.00010 0.01842 0.01742 13 9PX -0.00146 -0.00051 -0.00146 -0.00553 -0.00553 14 9PY -0.00051 -0.00146 -0.00146 -0.00553 -0.00588 15 9PZ -0.00146 -0.00146 -0.00051 -0.00588 -0.00553 16 10PX 0.00375 0.00031 0.00375 0.00324 0.00324 17 10PY 0.00031 0.00375 0.00375 0.00324 0.00305 18 10PZ 0.00375 0.00375 0.00031 0.00305 0.00324 19 11XX 0.18131 0.18123 0.18131 0.00225 0.00225 20 11YY 0.18123 0.18131 0.18131 0.00225 0.00222 21 11ZZ 0.18131 0.18131 0.18123 0.00222 0.00225 22 11XY 0.00005 0.00005 -0.00004 0.00000 0.00003 23 11XZ -0.00004 0.00005 0.00005 0.00003 0.00000 24 11YZ 0.00005 -0.00004 0.00005 0.00003 0.00003 25 12XX 0.04982 0.05056 0.04982 0.00294 0.00294 26 12YY 0.05056 0.04982 0.04982 0.00294 0.00317 27 12ZZ 0.04982 0.04982 0.05056 0.00317 0.00294 28 12XY -0.00018 -0.00018 0.00018 -0.00003 -0.00018 29 12XZ 0.00018 -0.00018 -0.00018 -0.00018 -0.00003 30 12YZ -0.00018 0.00018 -0.00018 -0.00018 -0.00018 31 2 Br 1S 0.21066 0.21066 -0.21066 0.00006 -0.00006 32 2S -0.58389 -0.58389 0.58389 0.00081 -0.00081 33 3S 0.14077 0.14077 -0.14077 -0.00230 0.00230 34 4S 0.20082 0.20082 -0.20082 -0.00159 0.00159 35 5S 0.10008 0.10008 -0.10008 0.00169 -0.00169 36 6S 0.10266 0.10266 -0.10266 -0.01042 0.01042 37 7PX -0.00013 -0.00012 0.00013 -0.27672 0.27672 38 7PY -0.00012 -0.00013 0.00013 -0.27672 0.29239 39 7PZ 0.00013 0.00013 -0.00012 0.29239 -0.27672 40 8PX 0.00028 0.00010 -0.00028 -0.01742 0.01742 41 8PY 0.00010 0.00028 -0.00028 -0.01742 0.01842 42 8PZ -0.00028 -0.00028 0.00010 0.01842 -0.01742 43 9PX -0.00146 -0.00051 0.00146 0.00553 -0.00553 44 9PY -0.00051 -0.00146 0.00146 0.00553 -0.00588 45 9PZ 0.00146 0.00146 -0.00051 -0.00588 0.00553 46 10PX 0.00375 0.00031 -0.00375 -0.00324 0.00324 47 10PY 0.00031 0.00375 -0.00375 -0.00324 0.00305 48 10PZ -0.00375 -0.00375 0.00031 0.00305 -0.00324 49 11XX -0.18131 -0.18123 0.18131 0.00225 -0.00225 50 11YY -0.18123 -0.18131 0.18131 0.00225 -0.00222 51 11ZZ -0.18131 -0.18131 0.18123 0.00222 -0.00225 52 11XY -0.00005 -0.00005 -0.00004 0.00000 -0.00003 53 11XZ -0.00004 0.00005 -0.00005 -0.00003 0.00000 54 11YZ 0.00005 -0.00004 -0.00005 -0.00003 0.00003 55 12XX -0.04982 -0.05056 0.04982 0.00294 -0.00294 56 12YY -0.05056 -0.04982 0.04982 0.00294 -0.00317 57 12ZZ -0.04982 -0.04982 0.05056 0.00317 -0.00294 58 12XY 0.00018 0.00018 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5YZ 0.00005 -0.00001 -0.00001 -0.00001 0.00039 116 117 118 119 120 116 12YY 0.07838 117 12ZZ 0.02533 0.07838 118 12XY 0.00000 0.00000 0.00194 119 12XZ 0.00000 0.00000 0.00000 0.00194 120 12YZ 0.00000 0.00000 0.00000 0.00000 0.00194 121 5 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00004 -0.00004 -0.00013 -0.00013 -0.00013 123 2PX -0.00006 -0.00006 -0.00002 -0.00002 -0.00007 124 2PY -0.00001 -0.00006 -0.00002 -0.00007 -0.00002 125 2PZ -0.00006 -0.00001 -0.00007 -0.00002 -0.00002 126 3S 0.00125 0.00125 0.00147 0.00147 0.00147 127 3PX 0.00254 0.00254 0.00011 0.00011 0.00083 128 3PY 0.00067 0.00254 0.00011 0.00083 0.00011 129 3PZ 0.00254 0.00067 0.00083 0.00011 0.00011 130 4S 0.00657 0.00657 0.00000 0.00000 0.00000 131 4PX 0.00264 0.00264 0.00002 0.00002 0.00002 132 4PY 0.00117 0.00264 0.00002 0.00002 0.00002 133 4PZ 0.00264 0.00117 0.00002 0.00002 0.00002 134 5XX 0.00003 0.00003 -0.00006 -0.00006 0.00011 135 5YY -0.00006 0.00003 -0.00006 0.00011 -0.00006 136 5ZZ 0.00003 -0.00006 0.00011 -0.00006 -0.00006 137 5XY 0.00011 0.00039 0.00007 0.00010 0.00010 138 5XZ 0.00039 0.00011 0.00010 0.00007 0.00010 139 5YZ 0.00011 0.00011 0.00010 0.00010 0.00007 121 122 123 124 125 121 5 Al 1S 2.12840 122 2S -0.13046 2.19068 123 2PX 0.00000 0.00000 1.99928 124 2PY 0.00000 0.00000 0.00000 1.99928 125 2PZ 0.00000 0.00000 0.00000 0.00000 1.99928 126 3S -0.00020 -0.02477 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.00114 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.00114 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 130 4S 0.00016 -0.00232 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00101 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00101 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00101 134 5XX 0.00004 -0.00346 0.00000 0.00000 0.00000 135 5YY 0.00004 -0.00346 0.00000 0.00000 0.00000 136 5ZZ 0.00004 -0.00346 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.57265 127 3PX 0.00000 0.16793 128 3PY 0.00000 0.00000 0.16793 129 3PZ 0.00000 0.00000 0.00000 0.16793 130 4S -0.00903 0.00000 0.00000 0.00000 0.03279 131 4PX 0.00000 0.00721 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00721 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00721 0.00000 134 5XX -0.01623 0.00000 0.00000 0.00000 0.00033 135 5YY -0.01623 0.00000 0.00000 0.00000 0.00033 136 5ZZ -0.01623 0.00000 0.00000 0.00000 0.00033 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04333 132 4PY 0.00000 0.04333 133 4PZ 0.00000 0.00000 0.04333 134 5XX 0.00000 0.00000 0.00000 0.00855 135 5YY 0.00000 0.00000 0.00000 -0.00073 0.00855 136 5ZZ 0.00000 0.00000 0.00000 -0.00073 -0.00073 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00855 137 5XY 0.00000 0.01387 138 5XZ 0.00000 0.00000 0.01387 139 5YZ 0.00000 0.00000 0.00000 0.01387 Gross orbital populations: 1 1 1 Br 1S 2.00279 2 2S 2.18889 3 3S 0.73467 4 4S 1.66611 5 5S 1.17312 6 6S 0.76358 7 7PX 1.99714 8 7PY 1.99714 9 7PZ 1.99714 10 8PX 1.99329 11 8PY 1.99329 12 8PZ 1.99329 13 9PX 0.95366 14 9PY 0.95366 15 9PZ 0.95366 16 10PX 0.85887 17 10PY 0.85887 18 10PZ 0.85887 19 11XX 1.05552 20 11YY 1.05552 21 11ZZ 1.05552 22 11XY 1.99054 23 11XZ 1.99054 24 11YZ 1.99054 25 12XX 0.07545 26 12YY 0.07545 27 12ZZ 0.07545 28 12XY 0.01335 29 12XZ 0.01335 30 12YZ 0.01335 31 2 Br 1S 2.00279 32 2S 2.18889 33 3S 0.73467 34 4S 1.66611 35 5S 1.17312 36 6S 0.76358 37 7PX 1.99714 38 7PY 1.99714 39 7PZ 1.99714 40 8PX 1.99329 41 8PY 1.99329 42 8PZ 1.99329 43 9PX 0.95366 44 9PY 0.95366 45 9PZ 0.95366 46 10PX 0.85887 47 10PY 0.85887 48 10PZ 0.85887 49 11XX 1.05552 50 11YY 1.05552 51 11ZZ 1.05552 52 11XY 1.99054 53 11XZ 1.99054 54 11YZ 1.99054 55 12XX 0.07545 56 12YY 0.07545 57 12ZZ 0.07545 58 12XY 0.01335 59 12XZ 0.01335 60 12YZ 0.01335 61 3 Br 1S 2.00279 62 2S 2.18889 63 3S 0.73467 64 4S 1.66611 65 5S 1.17312 66 6S 0.76358 67 7PX 1.99714 68 7PY 1.99714 69 7PZ 1.99714 70 8PX 1.99329 71 8PY 1.99329 72 8PZ 1.99329 73 9PX 0.95366 74 9PY 0.95366 75 9PZ 0.95366 76 10PX 0.85887 77 10PY 0.85887 78 10PZ 0.85887 79 11XX 1.05552 80 11YY 1.05552 81 11ZZ 1.05552 82 11XY 1.99054 83 11XZ 1.99054 84 11YZ 1.99054 85 12XX 0.07545 86 12YY 0.07545 87 12ZZ 0.07545 88 12XY 0.01335 89 12XZ 0.01335 90 12YZ 0.01335 91 4 Br 1S 2.00279 92 2S 2.18889 93 3S 0.73467 94 4S 1.66611 95 5S 1.17312 96 6S 0.76358 97 7PX 1.99714 98 7PY 1.99714 99 7PZ 1.99714 100 8PX 1.99329 101 8PY 1.99329 102 8PZ 1.99329 103 9PX 0.95366 104 9PY 0.95366 105 9PZ 0.95366 106 10PX 0.85887 107 10PY 0.85887 108 10PZ 0.85887 109 11XX 1.05552 110 11YY 1.05552 111 11ZZ 1.05552 112 11XY 1.99054 113 11XZ 1.99054 114 11YZ 1.99054 115 12XX 0.07545 116 12YY 0.07545 117 12ZZ 0.07545 118 12XY 0.01335 119 12XZ 0.01335 120 12YZ 0.01335 121 5 Al 1S 1.99885 122 2S 1.99006 123 2PX 1.98768 124 2PY 1.98768 125 2PZ 1.98768 126 3S 0.85867 127 3PX 0.39669 128 3PY 0.39669 129 3PZ 0.39669 130 4S 0.04246 131 4PX 0.12957 132 4PY 0.12957 133 4PZ 0.12957 134 5XX -0.00228 135 5YY -0.00228 136 5ZZ -0.00228 137 5XY 0.06816 138 5XZ 0.06816 139 5YZ 0.06816 Condensed to atoms (all electrons): 1 2 3 4 5 1 Br 35.061535 -0.025409 -0.025409 -0.025409 0.357311 2 Br -0.025409 35.061535 -0.025409 -0.025409 0.357311 3 Br -0.025409 -0.025409 35.061535 -0.025409 0.357311 4 Br -0.025409 -0.025409 -0.025409 35.061535 0.357311 5 Al 0.357311 0.357311 0.357311 0.357311 11.200278 Mulliken charges: 1 1 Br -0.342619 2 Br -0.342619 3 Br -0.342619 4 Br -0.342619 5 Al 0.370476 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.342619 2 Br -0.342619 3 Br -0.342619 4 Br -0.342619 5 Al 0.370476 Electronic spatial extent (au): = 2925.6897 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= -98.9291 YY= -98.9291 ZZ= -98.9291 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= -10.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.0448 YYYY= -949.0448 ZZZZ= -949.0448 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -318.9540 XXZZ= -318.9540 YYZZ= -318.9540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.438000409935D+03 E-N=-2.801609719898D+04 KE= 1.046526376875D+04 Symmetry A KE= 2.735299989007D+03 Symmetry B1 KE= 2.576654593248D+03 Symmetry B2 KE= 2.576654593248D+03 Symmetry B3 KE= 2.576654593248D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.741042 583.748209 2 (T2)--O -482.740809 583.682158 3 (T2)--O -482.740809 583.682158 4 (T2)--O -482.740809 583.682158 5 (A1)--O -61.705153 119.385664 6 (T2)--O -61.702960 119.508305 7 (T2)--O -61.702960 119.508305 8 (T2)--O -61.702960 119.508305 9 (T2)--O -56.220827 117.129386 10 (T2)--O -56.220827 117.129386 11 (T2)--O -56.220827 117.129386 12 (A1)--O -56.220664 117.135699 13 (T2)--O -56.219405 117.135678 14 (T2)--O -56.219405 117.135678 15 (T2)--O -56.219405 117.135678 16 (T1)--O -56.219234 117.142497 17 (T1)--O -56.219234 117.142497 18 (T1)--O -56.219234 117.142497 19 (E)--O -56.218979 117.152617 20 (E)--O -56.218979 117.152617 21 (A1)--O -55.969418 79.151413 22 (A1)--O -8.413642 27.587920 23 (T2)--O -8.412991 27.606293 24 (T2)--O -8.412991 27.606293 25 (T2)--O -8.412991 27.606293 26 (T2)--O -6.361703 26.132024 27 (T2)--O -6.361703 26.132024 28 (T2)--O -6.361703 26.132024 29 (A1)--O -6.361689 26.135335 30 (T2)--O -6.356034 26.142123 31 (T2)--O -6.356034 26.142123 32 (T2)--O -6.356034 26.142123 33 (T1)--O -6.356024 26.145101 34 (T1)--O -6.356024 26.145101 35 (T1)--O -6.356024 26.145101 36 (E)--O -6.356006 26.149847 37 (E)--O -6.356006 26.149847 38 (A1)--O -4.044729 10.776566 39 (T2)--O -2.598228 9.812449 40 (T2)--O -2.598228 9.812449 41 (T2)--O -2.598228 9.812449 42 (A1)--O -2.478274 21.385648 43 (T2)--O -2.478267 21.385767 44 (T2)--O -2.478267 21.385767 45 (T2)--O -2.478267 21.385767 46 (T2)--O -2.476567 21.393401 47 (T2)--O -2.476567 21.393401 48 (T2)--O -2.476567 21.393401 49 (T1)--O -2.476567 21.396058 50 (T1)--O -2.476567 21.396058 51 (T1)--O -2.476567 21.396058 52 (E)--O -2.476563 21.395267 53 (E)--O -2.476563 21.395267 54 (T1)--O -2.472031 21.402052 55 (T1)--O -2.472031 21.402052 56 (T1)--O -2.472031 21.402052 57 (E)--O -2.472029 21.402143 58 (E)--O -2.472029 21.402143 59 (T2)--O -2.472029 21.402010 60 (T2)--O -2.472029 21.402010 61 (T2)--O -2.472029 21.402010 62 (A1)--O -0.608943 3.514745 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 2.173015 67 (T2)--O -0.198031 2.216639 68 (T2)--O -0.198031 2.216639 69 (T2)--O -0.198031 2.216639 70 (E)--O -0.151182 2.228016 71 (E)--O -0.151182 2.228016 72 (T2)--O -0.144117 2.354186 73 (T2)--O -0.144117 2.354186 74 (T2)--O -0.144117 2.354186 75 (T1)--O -0.124525 2.506587 76 (T1)--O -0.124525 2.506587 77 (T1)--O -0.124525 2.506587 78 (A1)--V 0.152030 2.721391 79 (T2)--V 0.205828 1.480839 80 (T2)--V 0.205828 1.480839 81 (T2)--V 0.205828 1.480839 82 (A1)--V 0.238057 0.930549 83 (T2)--V 0.312181 1.382126 84 (T2)--V 0.312181 1.382126 85 (T2)--V 0.312181 1.382126 86 (E)--V 0.438890 1.659800 87 (E)--V 0.438890 1.659800 88 (T2)--V 0.466996 1.968963 89 (T2)--V 0.466996 1.968963 90 (T2)--V 0.466996 1.968963 91 (T2)--V 0.548924 1.693988 92 (T2)--V 0.548924 1.693988 93 (T2)--V 0.548924 1.693988 94 (A1)--V 0.580405 2.988441 95 (T1)--V 0.604134 2.272590 96 (T1)--V 0.604134 2.272590 97 (T1)--V 0.604134 2.272590 98 (E)--V 0.605230 2.611491 99 (E)--V 0.605230 2.611491 100 (T2)--V 0.614941 2.320642 101 (T2)--V 0.614941 2.320642 102 (T2)--V 0.614941 2.320642 103 (T1)--V 0.629710 2.144255 104 (T1)--V 0.629710 2.144255 105 (T1)--V 0.629710 2.144255 106 (E)--V 0.658528 2.859660 107 (E)--V 0.658528 2.859660 108 (A1)--V 0.693138 1.986323 109 (T2)--V 0.697370 2.806596 110 (T2)--V 0.697370 2.806596 111 (T2)--V 0.697370 2.806596 112 (T1)--V 0.762258 3.390677 113 (T1)--V 0.762258 3.390677 114 (T1)--V 0.762258 3.390677 115 (T2)--V 0.837313 3.697637 116 (T2)--V 0.837313 3.697637 117 (T2)--V 0.837313 3.697637 118 (T2)--V 0.915308 2.874654 119 (T2)--V 0.915308 2.874654 120 (T2)--V 0.915308 2.874654 121 (E)--V 0.933647 2.092391 122 (E)--V 0.933647 2.092391 123 (A1)--V 1.005063 3.050874 124 (T2)--V 1.182655 2.892656 125 (T2)--V 1.182655 2.892656 126 (T2)--V 1.182655 2.892656 127 (T2)--V 1.814049 6.582803 128 (T2)--V 1.814049 6.582803 129 (T2)--V 1.814049 6.582803 130 (A1)--V 1.885221 6.730411 131 (A1)--V 2.214484 6.133630 132 (T2)--V 8.873645 33.596496 133 (T2)--V 8.873645 33.596496 134 (T2)--V 8.873645 33.596496 135 (A1)--V 8.994102 33.988833 136 (T2)--V 74.950021 343.711058 137 (T2)--V 74.950021 343.711058 138 (T2)--V 74.950021 343.711058 139 (A1)--V 77.594949 354.054535 Total kinetic energy from orbitals= 1.046526376875D+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: AlBr4- optimisation 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 Br 1 S Cor( 1S) 2.00000 -476.42277 2 Br 1 S Cor( 2S) 1.99993 -67.82919 3 Br 1 S Cor( 3S) 1.99982 -8.14556 4 Br 1 S Val( 4S) 1.88998 -0.96704 5 Br 1 S Ryd( 5S) 0.00065 1.02018 6 Br 1 S Ryd( 8S) 0.00004 34.74382 7 Br 1 S Ryd( 7S) 0.00000 26.67296 8 Br 1 S Ryd( 6S) 0.00000 24.11857 9 Br 1 px Cor( 2p) 1.99999 -55.28407 10 Br 1 px Cor( 3p) 1.99996 -7.28653 11 Br 1 px Val( 4p) 1.87853 -0.14663 12 Br 1 px Ryd( 5p) 0.00031 0.84643 13 Br 1 py Cor( 2p) 1.99999 -55.28407 14 Br 1 py Cor( 3p) 1.99996 -7.28653 15 Br 1 py Val( 4p) 1.87853 -0.14663 16 Br 1 py Ryd( 5p) 0.00031 0.84643 17 Br 1 pz Cor( 2p) 1.99999 -55.28407 18 Br 1 pz Cor( 3p) 1.99996 -7.28653 19 Br 1 pz Val( 4p) 1.87853 -0.14663 20 Br 1 pz Ryd( 5p) 0.00031 0.84643 21 Br 1 dxy Cor( 3d) 1.99998 -2.47509 22 Br 1 dxy Ryd( 4d) 0.00180 0.72191 23 Br 1 dxz Cor( 3d) 1.99998 -2.47509 24 Br 1 dxz Ryd( 4d) 0.00180 0.72191 25 Br 1 dyz Cor( 3d) 1.99998 -2.47509 26 Br 1 dyz Ryd( 4d) 0.00180 0.72191 27 Br 1 dx2y2 Cor( 3d) 1.99999 -2.47504 28 Br 1 dx2y2 Ryd( 4d) 0.00104 0.66270 29 Br 1 dz2 Cor( 3d) 1.99999 -2.47504 30 Br 1 dz2 Ryd( 4d) 0.00104 0.66270 31 Br 2 S Cor( 1S) 2.00000 -476.42277 32 Br 2 S Cor( 2S) 1.99993 -67.82919 33 Br 2 S Cor( 3S) 1.99982 -8.14556 34 Br 2 S Val( 4S) 1.88998 -0.96704 35 Br 2 S Ryd( 5S) 0.00065 1.02018 36 Br 2 S Ryd( 8S) 0.00004 34.74382 37 Br 2 S Ryd( 7S) 0.00000 26.67295 38 Br 2 S Ryd( 6S) 0.00000 24.11858 39 Br 2 px Cor( 2p) 1.99999 -55.28407 40 Br 2 px Cor( 3p) 1.99996 -7.28653 41 Br 2 px Val( 4p) 1.87853 -0.14663 42 Br 2 px Ryd( 5p) 0.00031 0.84643 43 Br 2 py Cor( 2p) 1.99999 -55.28407 44 Br 2 py Cor( 3p) 1.99996 -7.28653 45 Br 2 py Val( 4p) 1.87853 -0.14663 46 Br 2 py Ryd( 5p) 0.00031 0.84643 47 Br 2 pz Cor( 2p) 1.99999 -55.28407 48 Br 2 pz Cor( 3p) 1.99996 -7.28653 49 Br 2 pz Val( 4p) 1.87853 -0.14663 50 Br 2 pz Ryd( 5p) 0.00031 0.84643 51 Br 2 dxy Cor( 3d) 1.99998 -2.47509 52 Br 2 dxy Ryd( 4d) 0.00180 0.72191 53 Br 2 dxz Cor( 3d) 1.99998 -2.47509 54 Br 2 dxz Ryd( 4d) 0.00180 0.72191 55 Br 2 dyz Cor( 3d) 1.99998 -2.47509 56 Br 2 dyz Ryd( 4d) 0.00180 0.72191 57 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47504 58 Br 2 dx2y2 Ryd( 4d) 0.00104 0.66270 59 Br 2 dz2 Cor( 3d) 1.99999 -2.47504 60 Br 2 dz2 Ryd( 4d) 0.00104 0.66270 61 Br 3 S Cor( 1S) 2.00000 -476.42277 62 Br 3 S Cor( 2S) 1.99993 -67.82919 63 Br 3 S Cor( 3S) 1.99982 -8.14556 64 Br 3 S Val( 4S) 1.88998 -0.96704 65 Br 3 S Ryd( 5S) 0.00065 1.02018 66 Br 3 S Ryd( 8S) 0.00004 34.74382 67 Br 3 S Ryd( 7S) 0.00000 26.67295 68 Br 3 S Ryd( 6S) 0.00000 24.11858 69 Br 3 px Cor( 2p) 1.99999 -55.28407 70 Br 3 px Cor( 3p) 1.99996 -7.28653 71 Br 3 px Val( 4p) 1.87853 -0.14663 72 Br 3 px Ryd( 5p) 0.00031 0.84643 73 Br 3 py Cor( 2p) 1.99999 -55.28407 74 Br 3 py Cor( 3p) 1.99996 -7.28653 75 Br 3 py Val( 4p) 1.87853 -0.14663 76 Br 3 py Ryd( 5p) 0.00031 0.84643 77 Br 3 pz Cor( 2p) 1.99999 -55.28407 78 Br 3 pz Cor( 3p) 1.99996 -7.28653 79 Br 3 pz Val( 4p) 1.87853 -0.14663 80 Br 3 pz Ryd( 5p) 0.00031 0.84643 81 Br 3 dxy Cor( 3d) 1.99998 -2.47509 82 Br 3 dxy Ryd( 4d) 0.00180 0.72191 83 Br 3 dxz Cor( 3d) 1.99998 -2.47509 84 Br 3 dxz Ryd( 4d) 0.00180 0.72191 85 Br 3 dyz Cor( 3d) 1.99998 -2.47509 86 Br 3 dyz Ryd( 4d) 0.00180 0.72191 87 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47504 88 Br 3 dx2y2 Ryd( 4d) 0.00104 0.66270 89 Br 3 dz2 Cor( 3d) 1.99999 -2.47504 90 Br 3 dz2 Ryd( 4d) 0.00104 0.66270 91 Br 4 S Cor( 1S) 2.00000 -476.42277 92 Br 4 S Cor( 2S) 1.99993 -67.82919 93 Br 4 S Cor( 3S) 1.99982 -8.14556 94 Br 4 S Val( 4S) 1.88998 -0.96704 95 Br 4 S Ryd( 5S) 0.00065 1.02018 96 Br 4 S Ryd( 8S) 0.00004 34.74382 97 Br 4 S Ryd( 7S) 0.00000 26.67294 98 Br 4 S Ryd( 6S) 0.00000 24.11859 99 Br 4 px Cor( 2p) 1.99999 -55.28407 100 Br 4 px Cor( 3p) 1.99996 -7.28653 101 Br 4 px Val( 4p) 1.87853 -0.14663 102 Br 4 px Ryd( 5p) 0.00031 0.84643 103 Br 4 py Cor( 2p) 1.99999 -55.28407 104 Br 4 py Cor( 3p) 1.99996 -7.28653 105 Br 4 py Val( 4p) 1.87853 -0.14663 106 Br 4 py Ryd( 5p) 0.00031 0.84643 107 Br 4 pz Cor( 2p) 1.99999 -55.28407 108 Br 4 pz Cor( 3p) 1.99996 -7.28653 109 Br 4 pz Val( 4p) 1.87853 -0.14663 110 Br 4 pz Ryd( 5p) 0.00031 0.84643 111 Br 4 dxy Cor( 3d) 1.99998 -2.47509 112 Br 4 dxy Ryd( 4d) 0.00180 0.72191 113 Br 4 dxz Cor( 3d) 1.99998 -2.47509 114 Br 4 dxz Ryd( 4d) 0.00180 0.72191 115 Br 4 dyz Cor( 3d) 1.99998 -2.47509 116 Br 4 dyz Ryd( 4d) 0.00180 0.72191 117 Br 4 dx2y2 Cor( 3d) 1.99999 -2.47504 118 Br 4 dx2y2 Ryd( 4d) 0.00104 0.66270 119 Br 4 dz2 Cor( 3d) 1.99999 -2.47504 120 Br 4 dz2 Ryd( 4d) 0.00104 0.66270 121 Al 5 S Cor( 1S) 2.00000 -54.45109 122 Al 5 S Cor( 2S) 1.99994 -5.53147 123 Al 5 S Val( 3S) 0.68354 -0.04890 124 Al 5 S Ryd( 4S) 0.00274 0.26248 125 Al 5 S Ryd( 5S) 0.00000 2.19056 126 Al 5 px Cor( 2p) 1.99999 -2.59561 127 Al 5 px Val( 3p) 0.36587 0.11710 128 Al 5 px Ryd( 4p) 0.01170 0.32483 129 Al 5 py Cor( 2p) 1.99999 -2.59561 130 Al 5 py Val( 3p) 0.36587 0.11710 131 Al 5 py Ryd( 4p) 0.01170 0.32483 132 Al 5 pz Cor( 2p) 1.99999 -2.59561 133 Al 5 pz Val( 3p) 0.36587 0.11710 134 Al 5 pz Ryd( 4p) 0.01170 0.32483 135 Al 5 dxy Ryd( 3d) 0.01012 0.89460 136 Al 5 dxz Ryd( 3d) 0.01012 0.89460 137 Al 5 dyz Ryd( 3d) 0.01012 0.89460 138 Al 5 dx2y2 Ryd( 3d) 0.00693 0.71299 139 Al 5 dz2 Ryd( 3d) 0.00693 0.71299 WARNING: Population inversion found on atom Br 1 Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.53422 27.99955 7.52556 0.00911 35.53422 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 Al 5 1.13688 9.99991 1.78114 0.08208 11.86312 ======================================================================= * Total * -1.00000 121.99812 31.88337 0.11851 154.00000 Natural Population -------------------------------------------------------- Core 121.99812 ( 99.9985% of 122) Valence 31.88337 ( 99.6355% 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 ---------------------------------------------------------------------------- Br 1 [core]4S( 1.89)4p( 5.64)4d( 0.01) 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) Al 5 [core]3S( 0.68)3p( 1.10)3d( 0.04)4p( 0.04) 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) 1.90 153.40904 0.59096 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 153.40904 ( 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 0.59096 ( 0.384% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97610) BD ( 1)Br 1 -Al 5 ( 82.75%) 0.9097*Br 1 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5342 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 ( 17.25%) 0.4153*Al 5 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 2. (1.97610) BD ( 1)Br 2 -Al 5 ( 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 0.5342 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 ( 17.25%) 0.4153*Al 5 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 3. (1.97610) BD ( 1)Br 3 -Al 5 ( 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 0.5342 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 ( 17.25%) 0.4153*Al 5 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 4. (1.97610) BD ( 1)Br 4 -Al 5 ( 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 0.5342 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 ( 17.25%) 0.4153*Al 5 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 5. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99993) CR ( 2)Br 1 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 7. (1.99982) CR ( 3)Br 1 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 8. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99996) CR ( 5)Br 1 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 10. (1.99999) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (1.99996) CR ( 7)Br 1 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 12. (1.99999) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (1.99996) CR ( 9)Br 1 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 14. (1.99998) CR (10)Br 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 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99998) CR (11)Br 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 0.0001 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 16. (1.99998) CR (12)Br 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 0.0001 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 17. (1.99999) CR (13)Br 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 -0.0001 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 18. (1.99999) CR (14)Br 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 0.0001 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 19. (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 20. (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 21. (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 22. (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 23. (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 24. (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 25. (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 26. (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 27. (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 28. (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 29. (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 30. (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 31. (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 32. (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 33. (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 34. (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 35. (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 36. (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 37. (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 38. (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 39. (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 40. (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 41. (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 42. (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 43. (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 44. (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 45. (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 46. (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 47. (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 48. (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 49. (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 50. (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 51. (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 52. (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 53. (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 54. (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 55. (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 56. (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 57. (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 58. (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 59. (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 60. (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 61. (2.00000) CR ( 1)Al 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 62. (1.99994) CR ( 2)Al 5 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 63. (1.99999) CR ( 3)Al 5 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 64. (1.99999) CR ( 4)Al 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 65. (1.99999) CR ( 5)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.98431) LP ( 1)Br 1 s( 71.43%)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 1 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 1 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 2 s( 71.43%)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 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 71. (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 72. (1.98431) LP ( 1)Br 3 s( 71.43%)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 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 74. (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 75. (1.98431) LP ( 1)Br 4 s( 71.43%)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 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 77. (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 78. (0.00078) RY*( 1)Br 1 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 79. (0.00037) RY*( 2)Br 1 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 80. (0.00037) RY*( 3)Br 1 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 0.0000 0.2388 81. (0.00015) RY*( 4)Br 1 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 82. (0.00011) RY*( 5)Br 1 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 83. (0.00011) RY*( 6)Br 1 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 84. (0.00001) RY*( 7)Br 1 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 85. (0.00001) RY*( 8)Br 1 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 86. (0.00000) RY*( 9)Br 1 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 87. (0.00000) RY*(10)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 88. (0.00001) RY*(11)Br 1 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 89. (0.00001) RY*(12)Br 1 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 90. (0.00078) RY*( 1)Br 2 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 91. (0.00037) RY*( 2)Br 2 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 92. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 0.0000 -0.2388 93. (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 94. (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 95. (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 96. (0.00001) RY*( 7)Br 2 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 97. (0.00001) RY*( 8)Br 2 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 98. (0.00000) RY*( 9)Br 2 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 99. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 100. (0.00001) RY*(11)Br 2 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 101. (0.00001) RY*(12)Br 2 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 102. (0.00078) RY*( 1)Br 3 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 103. (0.00037) RY*( 2)Br 3 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 104. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 0.0000 -0.2388 105. (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 106. (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 107. (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 108. (0.00001) RY*( 7)Br 3 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 109. (0.00001) RY*( 8)Br 3 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 110. (0.00000) RY*( 9)Br 3 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 111. (0.00000) RY*(10)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 112. (0.00001) RY*(11)Br 3 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 113. (0.00001) RY*(12)Br 3 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 114. (0.00078) RY*( 1)Br 4 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 115. (0.00037) RY*( 2)Br 4 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 116. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 0.0000 0.2388 117. (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 118. (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 119. (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 120. (0.00001) RY*( 7)Br 4 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 121. (0.00001) RY*( 8)Br 4 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 122. (0.00000) RY*( 9)Br 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 123. (0.00000) RY*(10)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 124. (0.00001) RY*(11)Br 4 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 125. (0.00001) RY*(12)Br 4 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 126. (0.02584) RY*( 1)Al 5 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 127. (0.02584) RY*( 2)Al 5 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 128. (0.02584) RY*( 3)Al 5 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 129. (0.00693) RY*( 4)Al 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 1.0000 0.0000 130. (0.00693) RY*( 5)Al 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 1.0000 131. (0.00278) RY*( 6)Al 5 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 132. (0.00208) RY*( 7)Al 5 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 133. (0.00208) RY*( 8)Al 5 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 134. (0.00208) RY*( 9)Al 5 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 135. (0.00000) RY*(10)Al 5 s(100.00%) 136. (0.12072) BD*( 1)Br 1 -Al 5 ( 17.25%) 0.4153*Br 1 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 137. (0.12072) BD*( 1)Br 2 -Al 5 ( 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 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 138. (0.12072) BD*( 1)Br 3 -Al 5 ( 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 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 139. (0.12072) BD*( 1)Br 4 -Al 5 ( 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 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 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 1 -- -- 54.7 45.0 -- -- -- -- 67. LP ( 2)Br 1 -- -- 89.4 135.4 -- -- -- -- 68. LP ( 3)Br 1 -- -- 35.3 226.3 -- -- -- -- 69. LP ( 1)Br 2 -- -- 54.7 225.0 -- -- -- -- 70. LP ( 2)Br 2 -- -- 90.6 135.4 -- -- -- -- 71. LP ( 3)Br 2 -- -- 35.3 46.3 -- -- -- -- 72. LP ( 1)Br 3 -- -- 125.3 135.0 -- -- -- -- 73. LP ( 2)Br 3 -- -- 90.6 44.6 -- -- -- -- 74. LP ( 3)Br 3 -- -- 35.3 133.7 -- -- -- -- 75. LP ( 1)Br 4 -- -- 125.3 315.0 -- -- -- -- 76. LP ( 2)Br 4 -- -- 89.4 44.6 -- -- -- -- 77. LP ( 3)Br 4 -- -- 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)Br 1 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 1. BD ( 1)Br 1 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 1. BD ( 1)Br 1 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 1. BD ( 1)Br 1 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.45 0.75 0.030 1. BD ( 1)Br 1 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.45 0.75 0.030 1. BD ( 1)Br 1 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.45 0.75 0.030 2. BD ( 1)Br 2 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 2. BD ( 1)Br 2 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 2. BD ( 1)Br 2 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 2. BD ( 1)Br 2 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.45 0.75 0.030 2. BD ( 1)Br 2 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.45 0.75 0.030 2. BD ( 1)Br 2 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.45 0.75 0.030 3. BD ( 1)Br 3 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 3. BD ( 1)Br 3 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 3. BD ( 1)Br 3 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 3. BD ( 1)Br 3 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.45 0.75 0.030 3. BD ( 1)Br 3 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.45 0.75 0.030 3. BD ( 1)Br 3 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.45 0.75 0.030 4. BD ( 1)Br 4 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 4. BD ( 1)Br 4 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 4. BD ( 1)Br 4 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 4. BD ( 1)Br 4 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.45 0.75 0.030 4. BD ( 1)Br 4 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.45 0.75 0.030 4. BD ( 1)Br 4 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.45 0.75 0.030 6. CR ( 2)Br 1 /126. RY*( 1)Al 5 1.19 68.41 0.256 6. CR ( 2)Br 1 /127. RY*( 2)Al 5 1.19 68.41 0.256 6. CR ( 2)Br 1 /128. RY*( 3)Al 5 1.19 68.41 0.256 6. CR ( 2)Br 1 /131. RY*( 6)Al 5 0.91 68.09 0.223 20. CR ( 2)Br 2 /126. RY*( 1)Al 5 1.19 68.41 0.256 20. CR ( 2)Br 2 /127. RY*( 2)Al 5 1.19 68.41 0.256 20. CR ( 2)Br 2 /128. RY*( 3)Al 5 1.19 68.41 0.256 20. CR ( 2)Br 2 /131. RY*( 6)Al 5 0.91 68.09 0.223 34. CR ( 2)Br 3 /126. RY*( 1)Al 5 1.19 68.41 0.256 34. CR ( 2)Br 3 /127. RY*( 2)Al 5 1.19 68.41 0.256 34. CR ( 2)Br 3 /128. RY*( 3)Al 5 1.19 68.41 0.256 34. CR ( 2)Br 3 /131. RY*( 6)Al 5 0.91 68.09 0.223 48. CR ( 2)Br 4 /126. RY*( 1)Al 5 1.19 68.41 0.256 48. CR ( 2)Br 4 /127. RY*( 2)Al 5 1.19 68.41 0.256 48. CR ( 2)Br 4 /128. RY*( 3)Al 5 1.19 68.41 0.256 48. CR ( 2)Br 4 /131. RY*( 6)Al 5 0.91 68.09 0.223 66. LP ( 1)Br 1 /126. RY*( 1)Al 5 1.74 1.33 0.043 66. LP ( 1)Br 1 /127. RY*( 2)Al 5 1.74 1.33 0.043 66. LP ( 1)Br 1 /128. RY*( 3)Al 5 1.74 1.33 0.043 66. LP ( 1)Br 1 /131. RY*( 6)Al 5 0.69 1.02 0.024 67. LP ( 2)Br 1 /129. RY*( 4)Al 5 0.79 0.85 0.023 67. LP ( 2)Br 1 /138. BD*( 1)Br 3 -Al 5 4.93 0.38 0.039 67. LP ( 2)Br 1 /139. BD*( 1)Br 4 -Al 5 5.08 0.38 0.040 68. LP ( 3)Br 1 /130. RY*( 5)Al 5 0.79 0.85 0.023 68. LP ( 3)Br 1 /137. BD*( 1)Br 2 -Al 5 6.67 0.38 0.046 68. LP ( 3)Br 1 /138. BD*( 1)Br 3 -Al 5 1.75 0.38 0.023 68. LP ( 3)Br 1 /139. BD*( 1)Br 4 -Al 5 1.59 0.38 0.022 69. LP ( 1)Br 2 /126. RY*( 1)Al 5 1.74 1.33 0.043 69. LP ( 1)Br 2 /127. RY*( 2)Al 5 1.74 1.33 0.043 69. LP ( 1)Br 2 /128. RY*( 3)Al 5 1.74 1.33 0.043 69. LP ( 1)Br 2 /131. RY*( 6)Al 5 0.69 1.02 0.024 70. LP ( 2)Br 2 /129. RY*( 4)Al 5 0.79 0.85 0.023 70. LP ( 2)Br 2 /138. BD*( 1)Br 3 -Al 5 5.08 0.38 0.040 70. LP ( 2)Br 2 /139. BD*( 1)Br 4 -Al 5 4.93 0.38 0.039 71. LP ( 3)Br 2 /130. RY*( 5)Al 5 0.79 0.85 0.023 71. LP ( 3)Br 2 /136. BD*( 1)Br 1 -Al 5 6.67 0.38 0.046 71. LP ( 3)Br 2 /138. BD*( 1)Br 3 -Al 5 1.59 0.38 0.022 71. LP ( 3)Br 2 /139. BD*( 1)Br 4 -Al 5 1.75 0.38 0.023 72. LP ( 1)Br 3 /126. RY*( 1)Al 5 1.74 1.33 0.043 72. LP ( 1)Br 3 /127. RY*( 2)Al 5 1.74 1.33 0.043 72. LP ( 1)Br 3 /128. RY*( 3)Al 5 1.74 1.33 0.043 72. LP ( 1)Br 3 /131. RY*( 6)Al 5 0.69 1.02 0.024 73. LP ( 2)Br 3 /129. RY*( 4)Al 5 0.79 0.85 0.023 73. LP ( 2)Br 3 /136. BD*( 1)Br 1 -Al 5 4.93 0.38 0.039 73. LP ( 2)Br 3 /137. BD*( 1)Br 2 -Al 5 5.08 0.38 0.040 74. LP ( 3)Br 3 /130. RY*( 5)Al 5 0.79 0.85 0.023 74. LP ( 3)Br 3 /136. BD*( 1)Br 1 -Al 5 1.75 0.38 0.023 74. LP ( 3)Br 3 /137. BD*( 1)Br 2 -Al 5 1.59 0.38 0.022 74. LP ( 3)Br 3 /139. BD*( 1)Br 4 -Al 5 6.67 0.38 0.046 75. LP ( 1)Br 4 /126. RY*( 1)Al 5 1.74 1.33 0.043 75. LP ( 1)Br 4 /127. RY*( 2)Al 5 1.74 1.33 0.043 75. LP ( 1)Br 4 /128. RY*( 3)Al 5 1.74 1.33 0.043 75. LP ( 1)Br 4 /131. RY*( 6)Al 5 0.69 1.02 0.024 76. LP ( 2)Br 4 /129. RY*( 4)Al 5 0.79 0.85 0.023 76. LP ( 2)Br 4 /136. BD*( 1)Br 1 -Al 5 5.08 0.38 0.040 76. LP ( 2)Br 4 /137. BD*( 1)Br 2 -Al 5 4.93 0.38 0.039 77. LP ( 3)Br 4 /130. RY*( 5)Al 5 0.79 0.85 0.023 77. LP ( 3)Br 4 /136. BD*( 1)Br 1 -Al 5 1.59 0.38 0.022 77. LP ( 3)Br 4 /137. BD*( 1)Br 2 -Al 5 1.75 0.38 0.023 77. LP ( 3)Br 4 /138. BD*( 1)Br 3 -Al 5 6.67 0.38 0.046 136. BD*( 1)Br 1 -Al 5 / 81. RY*( 4)Br 1 1.64 0.48 0.102 136. BD*( 1)Br 1 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 136. BD*( 1)Br 1 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 136. BD*( 1)Br 1 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 137. BD*( 1)Br 2 -Al 5 / 93. RY*( 4)Br 2 1.64 0.48 0.102 137. BD*( 1)Br 2 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 137. BD*( 1)Br 2 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 137. BD*( 1)Br 2 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 138. BD*( 1)Br 3 -Al 5 /105. RY*( 4)Br 3 1.64 0.48 0.102 138. BD*( 1)Br 3 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 138. BD*( 1)Br 3 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 138. BD*( 1)Br 3 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 139. BD*( 1)Br 4 -Al 5 /117. RY*( 4)Br 4 1.64 0.48 0.102 139. BD*( 1)Br 4 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 139. BD*( 1)Br 4 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 139. BD*( 1)Br 4 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Br 1 -Al 5 1.97610 -0.50813 137(g),138(g),139(g),126(g) 127(g),128(g) 2. BD ( 1)Br 2 -Al 5 1.97610 -0.50813 136(g),138(g),139(g),126(g) 127(g),128(g) 3. BD ( 1)Br 3 -Al 5 1.97610 -0.50813 136(g),137(g),139(g),126(g) 127(g),128(g) 4. BD ( 1)Br 4 -Al 5 1.97610 -0.50813 136(g),137(g),138(g),126(g) 127(g),128(g) 5. CR ( 1)Br 1 2.00000 -476.42277 6. CR ( 2)Br 1 1.99993 -67.83007 126(v),127(v),128(v),131(v) 7. CR ( 3)Br 1 1.99982 -8.14622 8. CR ( 4)Br 1 1.99999 -55.28406 9. CR ( 5)Br 1 1.99996 -7.28652 10. CR ( 6)Br 1 1.99999 -55.28406 11. CR ( 7)Br 1 1.99996 -7.28652 12. CR ( 8)Br 1 1.99999 -55.28406 13. CR ( 9)Br 1 1.99996 -7.28652 14. CR ( 10)Br 1 1.99998 -2.47509 15. CR ( 11)Br 1 1.99998 -2.47509 16. CR ( 12)Br 1 1.99998 -2.47509 17. CR ( 13)Br 1 1.99999 -2.47504 18. CR ( 14)Br 1 1.99999 -2.47504 19. CR ( 1)Br 2 2.00000 -476.42277 20. CR ( 2)Br 2 1.99993 -67.83007 126(v),127(v),128(v),131(v) 21. CR ( 3)Br 2 1.99982 -8.14622 22. CR ( 4)Br 2 1.99999 -55.28406 23. CR ( 5)Br 2 1.99996 -7.28652 24. CR ( 6)Br 2 1.99999 -55.28406 25. CR ( 7)Br 2 1.99996 -7.28652 26. CR ( 8)Br 2 1.99999 -55.28406 27. CR ( 9)Br 2 1.99996 -7.28652 28. CR ( 10)Br 2 1.99998 -2.47509 29. CR ( 11)Br 2 1.99998 -2.47509 30. CR ( 12)Br 2 1.99998 -2.47509 31. CR ( 13)Br 2 1.99999 -2.47504 32. CR ( 14)Br 2 1.99999 -2.47504 33. CR ( 1)Br 3 2.00000 -476.42277 34. CR ( 2)Br 3 1.99993 -67.83007 126(v),127(v),128(v),131(v) 35. CR ( 3)Br 3 1.99982 -8.14622 36. CR ( 4)Br 3 1.99999 -55.28406 37. CR ( 5)Br 3 1.99996 -7.28652 38. CR ( 6)Br 3 1.99999 -55.28406 39. CR ( 7)Br 3 1.99996 -7.28652 40. CR ( 8)Br 3 1.99999 -55.28406 41. CR ( 9)Br 3 1.99996 -7.28652 42. CR ( 10)Br 3 1.99998 -2.47509 43. CR ( 11)Br 3 1.99998 -2.47509 44. CR ( 12)Br 3 1.99998 -2.47509 45. CR ( 13)Br 3 1.99999 -2.47504 46. CR ( 14)Br 3 1.99999 -2.47504 47. CR ( 1)Br 4 2.00000 -476.42277 48. CR ( 2)Br 4 1.99993 -67.83007 126(v),127(v),128(v),131(v) 49. CR ( 3)Br 4 1.99982 -8.14622 50. CR ( 4)Br 4 1.99999 -55.28406 51. CR ( 5)Br 4 1.99996 -7.28652 52. CR ( 6)Br 4 1.99999 -55.28406 53. CR ( 7)Br 4 1.99996 -7.28652 54. CR ( 8)Br 4 1.99999 -55.28406 55. CR ( 9)Br 4 1.99996 -7.28652 56. CR ( 10)Br 4 1.99998 -2.47509 57. CR ( 11)Br 4 1.99998 -2.47509 58. CR ( 12)Br 4 1.99998 -2.47509 59. CR ( 13)Br 4 1.99999 -2.47504 60. CR ( 14)Br 4 1.99999 -2.47504 61. CR ( 1)Al 5 2.00000 -54.45109 62. CR ( 2)Al 5 1.99994 -5.53146 63. CR ( 3)Al 5 1.99999 -2.59561 64. CR ( 4)Al 5 1.99999 -2.59561 65. CR ( 5)Al 5 1.99999 -2.59561 66. LP ( 1)Br 1 1.98431 -0.75484 126(v),127(v),128(v),131(v) 67. LP ( 2)Br 1 1.94616 -0.13817 139(v),138(v),129(v) 68. LP ( 3)Br 1 1.94616 -0.13817 137(v),138(v),139(v),130(v) 69. LP ( 1)Br 2 1.98431 -0.75484 126(v),127(v),128(v),131(v) 70. LP ( 2)Br 2 1.94616 -0.13817 138(v),139(v),129(v) 71. LP ( 3)Br 2 1.94616 -0.13817 136(v),139(v),138(v),130(v) 72. LP ( 1)Br 3 1.98431 -0.75484 126(v),127(v),128(v),131(v) 73. LP ( 2)Br 3 1.94616 -0.13817 137(v),136(v),129(v) 74. LP ( 3)Br 3 1.94616 -0.13817 139(v),136(v),137(v),130(v) 75. LP ( 1)Br 4 1.98431 -0.75484 126(v),127(v),128(v),131(v) 76. LP ( 2)Br 4 1.94616 -0.13817 136(v),137(v),129(v) 77. LP ( 3)Br 4 1.94616 -0.13817 138(v),137(v),136(v),130(v) 78. RY*( 1)Br 1 0.00078 1.30621 79. RY*( 2)Br 1 0.00037 0.70338 80. RY*( 3)Br 1 0.00037 0.70338 81. RY*( 4)Br 1 0.00015 0.72351 82. RY*( 5)Br 1 0.00011 0.65332 83. RY*( 6)Br 1 0.00011 0.65332 84. RY*( 7)Br 1 0.00001 0.91352 85. RY*( 8)Br 1 0.00001 34.29614 86. RY*( 9)Br 1 0.00000 26.77607 87. RY*( 10)Br 1 0.00000 24.00919 88. RY*( 11)Br 1 0.00001 0.92922 89. RY*( 12)Br 1 0.00001 0.91671 90. RY*( 1)Br 2 0.00078 1.30621 91. RY*( 2)Br 2 0.00037 0.70338 92. RY*( 3)Br 2 0.00037 0.70338 93. RY*( 4)Br 2 0.00015 0.72351 94. RY*( 5)Br 2 0.00011 0.65332 95. RY*( 6)Br 2 0.00011 0.65332 96. RY*( 7)Br 2 0.00001 0.91352 97. RY*( 8)Br 2 0.00001 34.29613 98. RY*( 9)Br 2 0.00000 26.77606 99. RY*( 10)Br 2 0.00000 24.00920 100. RY*( 11)Br 2 0.00001 0.92922 101. RY*( 12)Br 2 0.00001 0.91671 102. RY*( 1)Br 3 0.00078 1.30621 103. RY*( 2)Br 3 0.00037 0.70338 104. RY*( 3)Br 3 0.00037 0.70338 105. RY*( 4)Br 3 0.00015 0.72351 106. RY*( 5)Br 3 0.00011 0.65332 107. RY*( 6)Br 3 0.00011 0.65332 108. RY*( 7)Br 3 0.00001 0.91352 109. RY*( 8)Br 3 0.00001 34.29613 110. RY*( 9)Br 3 0.00000 26.77606 111. RY*( 10)Br 3 0.00000 24.00920 112. RY*( 11)Br 3 0.00001 0.92922 113. RY*( 12)Br 3 0.00001 0.91671 114. RY*( 1)Br 4 0.00078 1.30621 115. RY*( 2)Br 4 0.00037 0.70338 116. RY*( 3)Br 4 0.00037 0.70338 117. RY*( 4)Br 4 0.00015 0.72351 118. RY*( 5)Br 4 0.00011 0.65332 119. RY*( 6)Br 4 0.00011 0.65332 120. RY*( 7)Br 4 0.00001 0.91352 121. RY*( 8)Br 4 0.00001 34.29613 122. RY*( 9)Br 4 0.00000 26.77605 123. RY*( 10)Br 4 0.00000 24.00922 124. RY*( 11)Br 4 0.00001 0.92922 125. RY*( 12)Br 4 0.00001 0.91671 126. RY*( 1)Al 5 0.02584 0.57563 127. RY*( 2)Al 5 0.02584 0.57563 128. RY*( 3)Al 5 0.02584 0.57563 129. RY*( 4)Al 5 0.00693 0.71299 130. RY*( 5)Al 5 0.00693 0.71299 131. RY*( 6)Al 5 0.00278 0.26288 132. RY*( 7)Al 5 0.00208 0.59941 133. RY*( 8)Al 5 0.00208 0.59941 134. RY*( 9)Al 5 0.00208 0.59941 135. RY*( 10)Al 5 0.00000 2.19056 136. BD*( 1)Br 1 -Al 5 0.12072 0.24465 139(g),138(g),137(g),81(g) 126(g),127(g),128(g) 137. BD*( 1)Br 2 -Al 5 0.12072 0.24465 138(g),139(g),136(g),93(g) 126(g),127(g),128(g) 138. BD*( 1)Br 3 -Al 5 0.12072 0.24465 137(g),139(g),136(g),105(g) 126(g),127(g),128(g) 139. BD*( 1)Br 4 -Al 5 0.12072 0.24465 136(g),138(g),137(g),117(g) 126(g),127(g),128(g) ------------------------------- Total Lewis 153.40904 ( 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-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|Al1Br4(1-)|YHT17 |15-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||AlBr4- optimisation||-1,1|Br,0.0000000 007,0.,2.3260744461|Br,0.,-2.1930440244,-0.7753581495|Br,-1.8992318344 ,1.0965220074,-0.7753581522|Br,1.8992318337,1.0965220078,-0.7753581534 |Al,0.,-0.0000000023,-0.0000000023||Version=EM64W-G09RevD.01|State=1-A 1|HF=-10529.6712368|RMSD=1.769e-009|RMSF=1.402e-006|Dipole=0.,0.,0.|Qu adrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Al1),4C3(Br1)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 10:25:06 2018. 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: "H:\1styearlab\yht17_albr4-_optf_pop.chk" ------------------- AlBr4- optimisation ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Br,0,0.0000000007,0.,2.3260744461 Br,0,0.,-2.1930440244,-0.7753581495 Br,0,-1.8992318344,1.0965220074,-0.7753581522 Br,0,1.8992318337,1.0965220078,-0.7753581534 Al,0,0.,-0.0000000023,-0.0000000023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.3261 calculate D2E/DX2 analytically ! ! R2 R(2,5) 2.3261 calculate D2E/DX2 analytically ! ! R3 R(3,5) 2.3261 calculate D2E/DX2 analytically ! ! R4 R(4,5) 2.3261 calculate D2E/DX2 analytically ! ! A1 A(1,5,2) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(1,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(1,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(2,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(2,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(1,5,3,2) -120.0 calculate D2E/DX2 analytically ! ! D2 D(1,5,4,2) 120.0 calculate D2E/DX2 analytically ! ! D3 D(1,5,4,3) -120.0 calculate D2E/DX2 analytically ! ! D4 D(2,5,4,3) 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 35 0 0.000000 0.000000 2.326074 2 35 0 0.000000 -2.193044 -0.775358 3 35 0 -1.899232 1.096522 -0.775358 4 35 0 1.899232 1.096522 -0.775358 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.798464 0.000000 3 Br 3.798464 3.798464 0.000000 4 Br 3.798464 3.798464 3.798464 0.000000 5 Al 2.326074 2.326074 2.326074 2.326074 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 35 0 1.342960 1.342960 1.342960 2 35 0 -1.342960 -1.342960 1.342960 3 35 0 -1.342960 1.342960 -1.342960 4 35 0 1.342960 -1.342960 -1.342960 5 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438368 0.4438368 0.4438368 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 1438.0004099347 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: "H:\1styearlab\yht17_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=0.15D-09 -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 0.10047846D+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 1.81D-03. 9 vectors produced by pass 5 Test12= 5.30D-14 1.11D-08 XBig12= 6.13D-07 1.80D-04. 6 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= 8.98D-13 2.42D-07. 3 vectors produced by pass 8 Test12= 5.30D-14 1.11D-08 XBig12= 1.72D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 67 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 -56.22066 -56.21940 -56.21940 -56.21940 Alpha occ. eigenvalues -- -56.21923 -56.21923 -56.21923 -56.21898 -56.21898 Alpha occ. eigenvalues -- -55.96942 -8.41364 -8.41299 -8.41299 -8.41299 Alpha occ. eigenvalues -- -6.36170 -6.36170 -6.36170 -6.36169 -6.35603 Alpha occ. eigenvalues -- -6.35603 -6.35603 -6.35602 -6.35602 -6.35602 Alpha occ. eigenvalues -- -6.35601 -6.35601 -4.04473 -2.59823 -2.59823 Alpha occ. eigenvalues -- -2.59823 -2.47827 -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 -- -0.27588 -0.19803 -0.19803 -0.19803 -0.15118 Alpha occ. eigenvalues -- -0.15118 -0.14412 -0.14412 -0.14412 -0.12452 Alpha occ. eigenvalues -- -0.12452 -0.12452 Alpha virt. eigenvalues -- 0.15203 0.20583 0.20583 0.20583 0.23806 Alpha virt. eigenvalues -- 0.31218 0.31218 0.31218 0.43889 0.43889 Alpha virt. eigenvalues -- 0.46700 0.46700 0.46700 0.54892 0.54892 Alpha virt. eigenvalues -- 0.54892 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 0.65853 0.65853 Alpha virt. eigenvalues -- 0.69314 0.69737 0.69737 0.69737 0.76226 Alpha virt. eigenvalues -- 0.76226 0.76226 0.83731 0.83731 0.83731 Alpha virt. eigenvalues -- 0.91531 0.91531 0.91531 0.93365 0.93365 Alpha virt. eigenvalues -- 1.00506 1.18266 1.18266 1.18266 1.81405 Alpha virt. eigenvalues -- 1.81405 1.81405 1.88522 2.21448 8.87364 Alpha virt. eigenvalues -- 8.87364 8.87364 8.99410 74.95002 74.95002 Alpha virt. eigenvalues -- 74.95002 77.59495 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 Br 1S 0.49747 0.49742 0.49742 0.49742 -0.21043 2 2S 0.01640 0.01614 0.01614 0.01614 0.58527 3 3S -0.02247 -0.02164 -0.02164 -0.02164 -0.14534 4 4S -0.02271 -0.02177 -0.02177 -0.02177 -0.20440 5 5S -0.01100 -0.01166 -0.01166 -0.01166 -0.09254 6 6S -0.01603 -0.01191 -0.01191 -0.01191 -0.13600 7 7PX -0.00001 -0.00001 -0.00001 0.00000 -0.00013 8 7PY -0.00001 -0.00001 0.00000 -0.00001 -0.00013 9 7PZ -0.00001 0.00000 -0.00001 -0.00001 -0.00013 10 8PX 0.00003 0.00003 0.00003 0.00001 0.00024 11 8PY 0.00003 0.00003 0.00001 0.00003 0.00024 12 8PZ 0.00003 0.00001 0.00003 0.00003 0.00024 13 9PX -0.00017 -0.00017 -0.00017 -0.00006 -0.00146 14 9PY -0.00017 -0.00017 -0.00006 -0.00017 -0.00146 15 9PZ -0.00017 -0.00006 -0.00017 -0.00017 -0.00146 16 10PX 0.00073 0.00043 0.00043 0.00004 0.00621 17 10PY 0.00073 0.00043 0.00004 0.00043 0.00621 18 10PZ 0.00073 0.00004 0.00043 0.00043 0.00621 19 11XX 0.02174 0.02078 0.02078 0.02077 0.18589 20 11YY 0.02174 0.02078 0.02077 0.02078 0.18589 21 11ZZ 0.02174 0.02077 0.02078 0.02078 0.18589 22 11XY 0.00000 0.00000 0.00001 0.00001 0.00004 23 11XZ 0.00000 0.00001 0.00000 0.00001 0.00004 24 11YZ 0.00000 0.00001 0.00001 0.00000 0.00004 25 12XX 0.00673 0.00579 0.00579 0.00588 0.05689 26 12YY 0.00673 0.00579 0.00588 0.00579 0.05689 27 12ZZ 0.00673 0.00588 0.00579 0.00579 0.05689 28 12XY -0.00005 0.00002 -0.00002 -0.00002 -0.00044 29 12XZ -0.00005 -0.00002 0.00002 -0.00002 -0.00044 30 12YZ -0.00005 -0.00002 -0.00002 0.00002 -0.00044 31 2 Br 1S 0.49747 0.49742 -0.49742 -0.49742 -0.21043 32 2S 0.01640 0.01614 -0.01614 -0.01614 0.58527 33 3S -0.02247 -0.02164 0.02164 0.02164 -0.14534 34 4S -0.02271 -0.02177 0.02177 0.02177 -0.20440 35 5S -0.01100 -0.01166 0.01166 0.01166 -0.09254 36 6S -0.01603 -0.01191 0.01191 0.01191 -0.13600 37 7PX 0.00001 0.00001 -0.00001 0.00000 0.00013 38 7PY 0.00001 0.00001 0.00000 -0.00001 0.00013 39 7PZ -0.00001 0.00000 0.00001 0.00001 -0.00013 40 8PX -0.00003 -0.00003 0.00003 0.00001 -0.00024 41 8PY -0.00003 -0.00003 0.00001 0.00003 -0.00024 42 8PZ 0.00003 0.00001 -0.00003 -0.00003 0.00024 43 9PX 0.00017 0.00017 -0.00017 -0.00006 0.00146 44 9PY 0.00017 0.00017 -0.00006 -0.00017 0.00146 45 9PZ -0.00017 -0.00006 0.00017 0.00017 -0.00146 46 10PX -0.00073 -0.00043 0.00043 0.00004 -0.00621 47 10PY -0.00073 -0.00043 0.00004 0.00043 -0.00621 48 10PZ 0.00073 0.00004 -0.00043 -0.00043 0.00621 49 11XX 0.02174 0.02078 -0.02078 -0.02077 0.18589 50 11YY 0.02174 0.02078 -0.02077 -0.02078 0.18589 51 11ZZ 0.02174 0.02077 -0.02078 -0.02078 0.18589 52 11XY 0.00000 0.00000 -0.00001 -0.00001 0.00004 53 11XZ 0.00000 -0.00001 0.00000 0.00001 -0.00004 54 11YZ 0.00000 -0.00001 0.00001 0.00000 -0.00004 55 12XX 0.00673 0.00579 -0.00579 -0.00588 0.05689 56 12YY 0.00673 0.00579 -0.00588 -0.00579 0.05689 57 12ZZ 0.00673 0.00588 -0.00579 -0.00579 0.05689 58 12XY -0.00005 0.00002 0.00002 0.00002 -0.00044 59 12XZ 0.00005 0.00002 0.00002 -0.00002 0.00044 60 12YZ 0.00005 0.00002 -0.00002 0.00002 0.00044 61 3 Br 1S 0.49747 -0.49742 0.49742 -0.49742 -0.21043 62 2S 0.01640 -0.01614 0.01614 -0.01614 0.58527 63 3S -0.02247 0.02164 -0.02164 0.02164 -0.14534 64 4S -0.02271 0.02177 -0.02177 0.02177 -0.20440 65 5S -0.01100 0.01166 -0.01166 0.01166 -0.09254 66 6S -0.01603 0.01191 -0.01191 0.01191 -0.13600 67 7PX 0.00001 -0.00001 0.00001 0.00000 0.00013 68 7PY -0.00001 0.00001 0.00000 0.00001 -0.00013 69 7PZ 0.00001 0.00000 0.00001 -0.00001 0.00013 70 8PX -0.00003 0.00003 -0.00003 0.00001 -0.00024 71 8PY 0.00003 -0.00003 0.00001 -0.00003 0.00024 72 8PZ -0.00003 0.00001 -0.00003 0.00003 -0.00024 73 9PX 0.00017 -0.00017 0.00017 -0.00006 0.00146 74 9PY -0.00017 0.00017 -0.00006 0.00017 -0.00146 75 9PZ 0.00017 -0.00006 0.00017 -0.00017 0.00146 76 10PX -0.00073 0.00043 -0.00043 0.00004 -0.00621 77 10PY 0.00073 -0.00043 0.00004 -0.00043 0.00621 78 10PZ -0.00073 0.00004 -0.00043 0.00043 -0.00621 79 11XX 0.02174 -0.02078 0.02078 -0.02077 0.18589 80 11YY 0.02174 -0.02078 0.02077 -0.02078 0.18589 81 11ZZ 0.02174 -0.02077 0.02078 -0.02078 0.18589 82 11XY 0.00000 0.00000 -0.00001 0.00001 -0.00004 83 11XZ 0.00000 -0.00001 0.00000 -0.00001 0.00004 84 11YZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 85 12XX 0.00673 -0.00579 0.00579 -0.00588 0.05689 86 12YY 0.00673 -0.00579 0.00588 -0.00579 0.05689 87 12ZZ 0.00673 -0.00588 0.00579 -0.00579 0.05689 88 12XY 0.00005 0.00002 0.00002 -0.00002 0.00044 89 12XZ -0.00005 0.00002 0.00002 0.00002 -0.00044 90 12YZ 0.00005 -0.00002 0.00002 0.00002 0.00044 91 4 Br 1S 0.49747 -0.49742 -0.49742 0.49742 -0.21043 92 2S 0.01640 -0.01614 -0.01614 0.01614 0.58527 93 3S -0.02247 0.02164 0.02164 -0.02164 -0.14534 94 4S -0.02271 0.02177 0.02177 -0.02177 -0.20440 95 5S -0.01100 0.01166 0.01166 -0.01166 -0.09254 96 6S -0.01603 0.01191 0.01191 -0.01191 -0.13600 97 7PX -0.00001 0.00001 0.00001 0.00000 -0.00013 98 7PY 0.00001 -0.00001 0.00000 0.00001 0.00013 99 7PZ 0.00001 0.00000 -0.00001 0.00001 0.00013 100 8PX 0.00003 -0.00003 -0.00003 0.00001 0.00024 101 8PY -0.00003 0.00003 0.00001 -0.00003 -0.00024 102 8PZ -0.00003 0.00001 0.00003 -0.00003 -0.00024 103 9PX -0.00017 0.00017 0.00017 -0.00006 -0.00146 104 9PY 0.00017 -0.00017 -0.00006 0.00017 0.00146 105 9PZ 0.00017 -0.00006 -0.00017 0.00017 0.00146 106 10PX 0.00073 -0.00043 -0.00043 0.00004 0.00621 107 10PY -0.00073 0.00043 0.00004 -0.00043 -0.00621 108 10PZ -0.00073 0.00004 0.00043 -0.00043 -0.00621 109 11XX 0.02174 -0.02078 -0.02078 0.02077 0.18589 110 11YY 0.02174 -0.02078 -0.02077 0.02078 0.18589 111 11ZZ 0.02174 -0.02077 -0.02078 0.02078 0.18589 112 11XY 0.00000 0.00000 0.00001 -0.00001 -0.00004 113 11XZ 0.00000 0.00001 0.00000 -0.00001 -0.00004 114 11YZ 0.00000 -0.00001 -0.00001 0.00000 0.00004 115 12XX 0.00673 -0.00579 -0.00579 0.00588 0.05689 116 12YY 0.00673 -0.00579 -0.00588 0.00579 0.05689 117 12ZZ 0.00673 -0.00588 -0.00579 0.00579 0.05689 118 12XY 0.00005 0.00002 -0.00002 0.00002 0.00044 119 12XZ 0.00005 -0.00002 0.00002 0.00002 0.00044 120 12YZ -0.00005 0.00002 0.00002 0.00002 -0.00044 121 5 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 122 2S -0.00003 0.00000 0.00000 0.00000 -0.00029 123 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 124 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 125 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 126 3S -0.00068 0.00000 0.00000 0.00000 -0.00566 127 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 128 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 129 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 130 4S 0.00708 0.00000 0.00000 0.00000 0.06035 131 4PX 0.00000 0.00000 0.00000 0.00197 0.00000 132 4PY 0.00000 0.00000 0.00197 0.00000 0.00000 133 4PZ 0.00000 0.00197 0.00000 0.00000 0.00000 134 5XX 0.00001 0.00000 0.00000 0.00000 0.00004 135 5YY 0.00001 0.00000 0.00000 0.00000 0.00004 136 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00004 137 5XY 0.00000 -0.00016 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 -0.00016 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 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 Br 1S -0.21066 -0.21066 -0.21066 0.00006 0.00006 2 2S 0.58389 0.58389 0.58389 0.00081 0.00081 3 3S -0.14077 -0.14077 -0.14077 -0.00230 -0.00230 4 4S -0.20082 -0.20082 -0.20082 -0.00159 -0.00159 5 5S -0.10008 -0.10008 -0.10008 0.00169 0.00169 6 6S -0.10266 -0.10266 -0.10266 -0.01042 -0.01042 7 7PX -0.00013 -0.00012 -0.00013 0.27672 0.27672 8 7PY -0.00013 -0.00013 -0.00012 0.27672 0.29239 9 7PZ -0.00012 -0.00013 -0.00013 0.29239 0.27672 10 8PX 0.00028 0.00010 0.00028 0.01742 0.01742 11 8PY 0.00028 0.00028 0.00010 0.01742 0.01842 12 8PZ 0.00010 0.00028 0.00028 0.01842 0.01742 13 9PX -0.00146 -0.00051 -0.00146 -0.00553 -0.00553 14 9PY -0.00146 -0.00146 -0.00051 -0.00553 -0.00588 15 9PZ -0.00051 -0.00146 -0.00146 -0.00588 -0.00553 16 10PX 0.00375 0.00031 0.00375 0.00324 0.00324 17 10PY 0.00375 0.00375 0.00031 0.00324 0.00305 18 10PZ 0.00031 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0.00086 139 5YZ -0.00006 -0.00006 0.00432 0.00086 0.00086 106 107 108 109 110 106 10PX 0.47639 107 10PY 0.00000 0.47639 108 10PZ 0.00000 0.00000 0.47639 109 11XX 0.00000 0.00000 0.00000 2.70781 110 11YY 0.00000 0.00000 0.00000 -0.08850 2.70781 111 11ZZ 0.00000 0.00000 0.00000 -0.08850 -0.08850 112 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 12XX 0.00000 0.00000 0.00000 0.05343 0.01358 116 12YY 0.00000 0.00000 0.00000 0.01358 0.05343 117 12ZZ 0.00000 0.00000 0.00000 0.01358 0.01358 118 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5 Al 1S 0.00006 0.00006 0.00006 0.00000 0.00000 122 2S -0.00243 -0.00243 -0.00243 0.00000 0.00000 123 2PX -0.00014 -0.00086 -0.00086 0.00000 0.00000 124 2PY -0.00086 -0.00014 -0.00086 0.00000 0.00000 125 2PZ -0.00086 -0.00086 -0.00014 0.00000 0.00000 126 3S 0.02267 0.02267 0.02267 -0.00018 -0.00018 127 3PX 0.00009 0.01598 0.01598 0.00031 0.00020 128 3PY 0.01598 0.00009 0.01598 0.00020 0.00031 129 3PZ 0.01598 0.01598 0.00009 0.00020 0.00020 130 4S -0.00159 -0.00159 -0.00159 0.00436 0.00436 131 4PX 0.01161 0.00217 0.00217 0.00159 0.00125 132 4PY 0.00217 0.01161 0.00217 0.00125 0.00159 133 4PZ 0.00217 0.00217 0.01161 0.00125 0.00125 134 5XX -0.00280 0.00216 0.00216 0.00001 0.00000 135 5YY 0.00216 -0.00280 0.00216 0.00000 0.00001 136 5ZZ 0.00216 0.00216 -0.00280 0.00000 0.00000 137 5XY 0.00030 0.00030 0.00475 0.00005 0.00005 138 5XZ 0.00030 0.00475 0.00030 0.00005 0.00005 139 5YZ 0.00475 0.00030 0.00030 0.00005 0.00005 111 112 113 114 115 111 11ZZ 2.70781 112 11XY 0.00000 1.98216 113 11XZ 0.00000 0.00000 1.98216 114 11YZ 0.00000 0.00000 0.00000 1.98216 115 12XX 0.01358 0.00000 0.00000 0.00000 0.07838 116 12YY 0.01358 0.00000 0.00000 0.00000 0.02533 117 12ZZ 0.05343 0.00000 0.00000 0.00000 0.02533 118 12XY 0.00000 0.00852 0.00000 0.00000 0.00000 119 12XZ 0.00000 0.00000 0.00852 0.00000 0.00000 120 12YZ 0.00000 0.00000 0.00000 0.00852 0.00000 121 5 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 126 3S -0.00018 -0.00005 -0.00005 -0.00005 0.00125 127 3PX 0.00020 -0.00001 -0.00001 -0.00004 0.00067 128 3PY 0.00020 -0.00001 -0.00004 -0.00001 0.00254 129 3PZ 0.00031 -0.00004 -0.00001 -0.00001 0.00254 130 4S 0.00436 0.00000 0.00000 0.00000 0.00657 131 4PX 0.00125 0.00000 0.00000 0.00000 0.00117 132 4PY 0.00125 0.00000 0.00000 0.00000 0.00264 133 4PZ 0.00159 0.00000 0.00000 0.00000 0.00264 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.00006 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00003 136 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00003 137 5XY 0.00005 -0.00001 -0.00001 -0.00001 0.00011 138 5XZ 0.00005 -0.00001 -0.00001 -0.00001 0.00011 139 5YZ 0.00005 -0.00001 -0.00001 -0.00001 0.00039 116 117 118 119 120 116 12YY 0.07838 117 12ZZ 0.02533 0.07838 118 12XY 0.00000 0.00000 0.00194 119 12XZ 0.00000 0.00000 0.00000 0.00194 120 12YZ 0.00000 0.00000 0.00000 0.00000 0.00194 121 5 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00004 -0.00004 -0.00013 -0.00013 -0.00013 123 2PX -0.00006 -0.00006 -0.00002 -0.00002 -0.00007 124 2PY -0.00001 -0.00006 -0.00002 -0.00007 -0.00002 125 2PZ -0.00006 -0.00001 -0.00007 -0.00002 -0.00002 126 3S 0.00125 0.00125 0.00147 0.00147 0.00147 127 3PX 0.00254 0.00254 0.00011 0.00011 0.00083 128 3PY 0.00067 0.00254 0.00011 0.00083 0.00011 129 3PZ 0.00254 0.00067 0.00083 0.00011 0.00011 130 4S 0.00657 0.00657 0.00000 0.00000 0.00000 131 4PX 0.00264 0.00264 0.00002 0.00002 0.00002 132 4PY 0.00117 0.00264 0.00002 0.00002 0.00002 133 4PZ 0.00264 0.00117 0.00002 0.00002 0.00002 134 5XX 0.00003 0.00003 -0.00006 -0.00006 0.00011 135 5YY -0.00006 0.00003 -0.00006 0.00011 -0.00006 136 5ZZ 0.00003 -0.00006 0.00011 -0.00006 -0.00006 137 5XY 0.00011 0.00039 0.00007 0.00010 0.00010 138 5XZ 0.00039 0.00011 0.00010 0.00007 0.00010 139 5YZ 0.00011 0.00011 0.00010 0.00010 0.00007 121 122 123 124 125 121 5 Al 1S 2.12840 122 2S -0.13046 2.19068 123 2PX 0.00000 0.00000 1.99928 124 2PY 0.00000 0.00000 0.00000 1.99928 125 2PZ 0.00000 0.00000 0.00000 0.00000 1.99928 126 3S -0.00020 -0.02477 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.00114 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.00114 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 130 4S 0.00016 -0.00232 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00101 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00101 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00101 134 5XX 0.00004 -0.00346 0.00000 0.00000 0.00000 135 5YY 0.00004 -0.00346 0.00000 0.00000 0.00000 136 5ZZ 0.00004 -0.00346 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.57265 127 3PX 0.00000 0.16793 128 3PY 0.00000 0.00000 0.16793 129 3PZ 0.00000 0.00000 0.00000 0.16793 130 4S -0.00903 0.00000 0.00000 0.00000 0.03279 131 4PX 0.00000 0.00721 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00721 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00721 0.00000 134 5XX -0.01623 0.00000 0.00000 0.00000 0.00033 135 5YY -0.01623 0.00000 0.00000 0.00000 0.00033 136 5ZZ -0.01623 0.00000 0.00000 0.00000 0.00033 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04333 132 4PY 0.00000 0.04333 133 4PZ 0.00000 0.00000 0.04333 134 5XX 0.00000 0.00000 0.00000 0.00855 135 5YY 0.00000 0.00000 0.00000 -0.00073 0.00855 136 5ZZ 0.00000 0.00000 0.00000 -0.00073 -0.00073 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00855 137 5XY 0.00000 0.01387 138 5XZ 0.00000 0.00000 0.01387 139 5YZ 0.00000 0.00000 0.00000 0.01387 Gross orbital populations: 1 1 1 Br 1S 2.00279 2 2S 2.18889 3 3S 0.73467 4 4S 1.66611 5 5S 1.17312 6 6S 0.76358 7 7PX 1.99714 8 7PY 1.99714 9 7PZ 1.99714 10 8PX 1.99329 11 8PY 1.99329 12 8PZ 1.99329 13 9PX 0.95366 14 9PY 0.95366 15 9PZ 0.95366 16 10PX 0.85887 17 10PY 0.85887 18 10PZ 0.85887 19 11XX 1.05552 20 11YY 1.05552 21 11ZZ 1.05552 22 11XY 1.99054 23 11XZ 1.99054 24 11YZ 1.99054 25 12XX 0.07545 26 12YY 0.07545 27 12ZZ 0.07545 28 12XY 0.01335 29 12XZ 0.01335 30 12YZ 0.01335 31 2 Br 1S 2.00279 32 2S 2.18889 33 3S 0.73467 34 4S 1.66611 35 5S 1.17312 36 6S 0.76358 37 7PX 1.99714 38 7PY 1.99714 39 7PZ 1.99714 40 8PX 1.99329 41 8PY 1.99329 42 8PZ 1.99329 43 9PX 0.95366 44 9PY 0.95366 45 9PZ 0.95366 46 10PX 0.85887 47 10PY 0.85887 48 10PZ 0.85887 49 11XX 1.05552 50 11YY 1.05552 51 11ZZ 1.05552 52 11XY 1.99054 53 11XZ 1.99054 54 11YZ 1.99054 55 12XX 0.07545 56 12YY 0.07545 57 12ZZ 0.07545 58 12XY 0.01335 59 12XZ 0.01335 60 12YZ 0.01335 61 3 Br 1S 2.00279 62 2S 2.18889 63 3S 0.73467 64 4S 1.66611 65 5S 1.17312 66 6S 0.76358 67 7PX 1.99714 68 7PY 1.99714 69 7PZ 1.99714 70 8PX 1.99329 71 8PY 1.99329 72 8PZ 1.99329 73 9PX 0.95366 74 9PY 0.95366 75 9PZ 0.95366 76 10PX 0.85887 77 10PY 0.85887 78 10PZ 0.85887 79 11XX 1.05552 80 11YY 1.05552 81 11ZZ 1.05552 82 11XY 1.99054 83 11XZ 1.99054 84 11YZ 1.99054 85 12XX 0.07545 86 12YY 0.07545 87 12ZZ 0.07545 88 12XY 0.01335 89 12XZ 0.01335 90 12YZ 0.01335 91 4 Br 1S 2.00279 92 2S 2.18889 93 3S 0.73467 94 4S 1.66611 95 5S 1.17312 96 6S 0.76358 97 7PX 1.99714 98 7PY 1.99714 99 7PZ 1.99714 100 8PX 1.99329 101 8PY 1.99329 102 8PZ 1.99329 103 9PX 0.95366 104 9PY 0.95366 105 9PZ 0.95366 106 10PX 0.85887 107 10PY 0.85887 108 10PZ 0.85887 109 11XX 1.05552 110 11YY 1.05552 111 11ZZ 1.05552 112 11XY 1.99054 113 11XZ 1.99054 114 11YZ 1.99054 115 12XX 0.07545 116 12YY 0.07545 117 12ZZ 0.07545 118 12XY 0.01335 119 12XZ 0.01335 120 12YZ 0.01335 121 5 Al 1S 1.99885 122 2S 1.99006 123 2PX 1.98768 124 2PY 1.98768 125 2PZ 1.98768 126 3S 0.85867 127 3PX 0.39669 128 3PY 0.39669 129 3PZ 0.39669 130 4S 0.04246 131 4PX 0.12957 132 4PY 0.12957 133 4PZ 0.12957 134 5XX -0.00228 135 5YY -0.00228 136 5ZZ -0.00228 137 5XY 0.06816 138 5XZ 0.06816 139 5YZ 0.06816 Condensed to atoms (all electrons): 1 2 3 4 5 1 Br 35.061535 -0.025409 -0.025409 -0.025409 0.357311 2 Br -0.025409 35.061535 -0.025409 -0.025409 0.357311 3 Br -0.025409 -0.025409 35.061535 -0.025409 0.357311 4 Br -0.025409 -0.025409 -0.025409 35.061535 0.357311 5 Al 0.357311 0.357311 0.357311 0.357311 11.200278 Mulliken charges: 1 1 Br -0.342619 2 Br -0.342619 3 Br -0.342619 4 Br -0.342619 5 Al 0.370476 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.342619 2 Br -0.342619 3 Br -0.342619 4 Br -0.342619 5 Al 0.370476 APT charges: 1 1 Br -0.674808 2 Br -0.674808 3 Br -0.674808 4 Br -0.674808 5 Al 1.699231 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.674808 2 Br -0.674808 3 Br -0.674808 4 Br -0.674808 5 Al 1.699231 Electronic spatial extent (au): = 2925.6897 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= -98.9291 YY= -98.9291 ZZ= -98.9291 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= -10.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.0448 YYYY= -949.0448 ZZZZ= -949.0448 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -318.9540 XXZZ= -318.9540 YYZZ= -318.9540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.438000409935D+03 E-N=-2.801609719895D+04 KE= 1.046526376871D+04 Symmetry A KE= 2.735299988995D+03 Symmetry B1 KE= 2.576654593240D+03 Symmetry B2 KE= 2.576654593240D+03 Symmetry B3 KE= 2.576654593240D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.741042 583.748209 2 (T2)--O -482.740809 583.682158 3 (T2)--O -482.740809 583.682158 4 (T2)--O -482.740809 583.682158 5 (A1)--O -61.705153 119.385664 6 (T2)--O -61.702960 119.508305 7 (T2)--O -61.702960 119.508305 8 (T2)--O -61.702960 119.508305 9 (T2)--O -56.220827 117.129386 10 (T2)--O -56.220827 117.129386 11 (T2)--O -56.220827 117.129386 12 (A1)--O -56.220664 117.135699 13 (T2)--O -56.219405 117.135678 14 (T2)--O -56.219405 117.135678 15 (T2)--O -56.219405 117.135678 16 (T1)--O -56.219234 117.142497 17 (T1)--O -56.219234 117.142497 18 (T1)--O -56.219234 117.142497 19 (E)--O -56.218979 117.152617 20 (E)--O -56.218979 117.152617 21 (A1)--O -55.969418 79.151413 22 (A1)--O -8.413642 27.587920 23 (T2)--O -8.412991 27.606293 24 (T2)--O -8.412991 27.606293 25 (T2)--O -8.412991 27.606293 26 (T2)--O -6.361703 26.132024 27 (T2)--O -6.361703 26.132024 28 (T2)--O -6.361703 26.132024 29 (A1)--O -6.361689 26.135335 30 (T2)--O -6.356034 26.142123 31 (T2)--O -6.356034 26.142123 32 (T2)--O -6.356034 26.142123 33 (T1)--O -6.356024 26.145101 34 (T1)--O -6.356024 26.145101 35 (T1)--O -6.356024 26.145101 36 (E)--O -6.356006 26.149847 37 (E)--O -6.356006 26.149847 38 (A1)--O -4.044729 10.776566 39 (T2)--O -2.598228 9.812449 40 (T2)--O -2.598228 9.812449 41 (T2)--O -2.598228 9.812449 42 (A1)--O -2.478274 21.385648 43 (T2)--O -2.478267 21.385767 44 (T2)--O -2.478267 21.385767 45 (T2)--O -2.478267 21.385767 46 (T2)--O -2.476567 21.393401 47 (T2)--O -2.476567 21.393401 48 (T2)--O -2.476567 21.393401 49 (T1)--O -2.476567 21.396058 50 (T1)--O -2.476567 21.396058 51 (T1)--O -2.476567 21.396058 52 (E)--O -2.476563 21.395267 53 (E)--O -2.476563 21.395267 54 (T1)--O -2.472031 21.402052 55 (T1)--O -2.472031 21.402052 56 (T1)--O -2.472031 21.402052 57 (E)--O -2.472029 21.402143 58 (E)--O -2.472029 21.402143 59 (T2)--O -2.472029 21.402010 60 (T2)--O -2.472029 21.402010 61 (T2)--O -2.472029 21.402010 62 (A1)--O -0.608943 3.514745 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 2.173015 67 (T2)--O -0.198031 2.216639 68 (T2)--O -0.198031 2.216639 69 (T2)--O -0.198031 2.216639 70 (E)--O -0.151182 2.228016 71 (E)--O -0.151182 2.228016 72 (T2)--O -0.144117 2.354186 73 (T2)--O -0.144117 2.354186 74 (T2)--O -0.144117 2.354186 75 (T1)--O -0.124525 2.506587 76 (T1)--O -0.124525 2.506587 77 (T1)--O -0.124525 2.506587 78 (A1)--V 0.152030 2.721391 79 (T2)--V 0.205828 1.480839 80 (T2)--V 0.205828 1.480839 81 (T2)--V 0.205828 1.480839 82 (A1)--V 0.238057 0.930549 83 (T2)--V 0.312181 1.382126 84 (T2)--V 0.312181 1.382126 85 (T2)--V 0.312181 1.382126 86 (E)--V 0.438890 1.659800 87 (E)--V 0.438890 1.659800 88 (T2)--V 0.466996 1.968963 89 (T2)--V 0.466996 1.968963 90 (T2)--V 0.466996 1.968963 91 (T2)--V 0.548924 1.693988 92 (T2)--V 0.548924 1.693988 93 (T2)--V 0.548924 1.693988 94 (A1)--V 0.580405 2.988441 95 (T1)--V 0.604134 2.272590 96 (T1)--V 0.604134 2.272590 97 (T1)--V 0.604134 2.272590 98 (E)--V 0.605230 2.611491 99 (E)--V 0.605230 2.611491 100 (T2)--V 0.614941 2.320642 101 (T2)--V 0.614941 2.320642 102 (T2)--V 0.614941 2.320642 103 (T1)--V 0.629710 2.144255 104 (T1)--V 0.629710 2.144255 105 (T1)--V 0.629710 2.144255 106 (E)--V 0.658528 2.859660 107 (E)--V 0.658528 2.859660 108 (A1)--V 0.693138 1.986323 109 (T2)--V 0.697370 2.806596 110 (T2)--V 0.697370 2.806596 111 (T2)--V 0.697370 2.806596 112 (T1)--V 0.762258 3.390677 113 (T1)--V 0.762258 3.390677 114 (T1)--V 0.762258 3.390677 115 (T2)--V 0.837313 3.697637 116 (T2)--V 0.837313 3.697637 117 (T2)--V 0.837313 3.697637 118 (T2)--V 0.915308 2.874654 119 (T2)--V 0.915308 2.874654 120 (T2)--V 0.915308 2.874654 121 (E)--V 0.933647 2.092391 122 (E)--V 0.933647 2.092391 123 (A1)--V 1.005063 3.050874 124 (T2)--V 1.182655 2.892656 125 (T2)--V 1.182655 2.892656 126 (T2)--V 1.182655 2.892656 127 (T2)--V 1.814049 6.582803 128 (T2)--V 1.814049 6.582803 129 (T2)--V 1.814049 6.582803 130 (A1)--V 1.885221 6.730411 131 (A1)--V 2.214484 6.133630 132 (T2)--V 8.873645 33.596496 133 (T2)--V 8.873645 33.596496 134 (T2)--V 8.873645 33.596496 135 (A1)--V 8.994102 33.988833 136 (T2)--V 74.950021 343.711058 137 (T2)--V 74.950021 343.711058 138 (T2)--V 74.950021 343.711058 139 (A1)--V 77.594949 354.054535 Total kinetic energy from orbitals= 1.046526376871D+04 Exact polarizability: 87.448 0.000 87.448 0.000 0.000 87.448 Approx polarizability: 133.199 0.000 133.199 0.000 0.000 133.199 ******************************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: AlBr4- optimisation 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 Br 1 S Cor( 1S) 2.00000 -476.42277 2 Br 1 S Cor( 2S) 1.99993 -67.82919 3 Br 1 S Cor( 3S) 1.99982 -8.14556 4 Br 1 S Val( 4S) 1.88998 -0.96704 5 Br 1 S Ryd( 5S) 0.00065 1.02018 6 Br 1 S Ryd( 8S) 0.00004 34.74382 7 Br 1 S Ryd( 7S) 0.00000 26.67293 8 Br 1 S Ryd( 6S) 0.00000 24.11859 9 Br 1 px Cor( 2p) 1.99999 -55.28407 10 Br 1 px Cor( 3p) 1.99996 -7.28653 11 Br 1 px Val( 4p) 1.87853 -0.14663 12 Br 1 px Ryd( 5p) 0.00031 0.84643 13 Br 1 py Cor( 2p) 1.99999 -55.28407 14 Br 1 py Cor( 3p) 1.99996 -7.28653 15 Br 1 py Val( 4p) 1.87853 -0.14663 16 Br 1 py Ryd( 5p) 0.00031 0.84643 17 Br 1 pz Cor( 2p) 1.99999 -55.28407 18 Br 1 pz Cor( 3p) 1.99996 -7.28653 19 Br 1 pz Val( 4p) 1.87853 -0.14663 20 Br 1 pz Ryd( 5p) 0.00031 0.84643 21 Br 1 dxy Cor( 3d) 1.99998 -2.47509 22 Br 1 dxy Ryd( 4d) 0.00180 0.72191 23 Br 1 dxz Cor( 3d) 1.99998 -2.47509 24 Br 1 dxz Ryd( 4d) 0.00180 0.72191 25 Br 1 dyz Cor( 3d) 1.99998 -2.47509 26 Br 1 dyz Ryd( 4d) 0.00180 0.72191 27 Br 1 dx2y2 Cor( 3d) 1.99999 -2.47504 28 Br 1 dx2y2 Ryd( 4d) 0.00104 0.66270 29 Br 1 dz2 Cor( 3d) 1.99999 -2.47504 30 Br 1 dz2 Ryd( 4d) 0.00104 0.66270 31 Br 2 S Cor( 1S) 2.00000 -476.42277 32 Br 2 S Cor( 2S) 1.99993 -67.82919 33 Br 2 S Cor( 3S) 1.99982 -8.14556 34 Br 2 S Val( 4S) 1.88998 -0.96704 35 Br 2 S Ryd( 5S) 0.00065 1.02018 36 Br 2 S Ryd( 8S) 0.00004 34.74383 37 Br 2 S Ryd( 7S) 0.00000 26.67294 38 Br 2 S Ryd( 6S) 0.00000 24.11858 39 Br 2 px Cor( 2p) 1.99999 -55.28407 40 Br 2 px Cor( 3p) 1.99996 -7.28653 41 Br 2 px Val( 4p) 1.87853 -0.14663 42 Br 2 px Ryd( 5p) 0.00031 0.84643 43 Br 2 py Cor( 2p) 1.99999 -55.28407 44 Br 2 py Cor( 3p) 1.99996 -7.28653 45 Br 2 py Val( 4p) 1.87853 -0.14663 46 Br 2 py Ryd( 5p) 0.00031 0.84643 47 Br 2 pz Cor( 2p) 1.99999 -55.28407 48 Br 2 pz Cor( 3p) 1.99996 -7.28653 49 Br 2 pz Val( 4p) 1.87853 -0.14663 50 Br 2 pz Ryd( 5p) 0.00031 0.84643 51 Br 2 dxy Cor( 3d) 1.99998 -2.47509 52 Br 2 dxy Ryd( 4d) 0.00180 0.72191 53 Br 2 dxz Cor( 3d) 1.99998 -2.47509 54 Br 2 dxz Ryd( 4d) 0.00180 0.72191 55 Br 2 dyz Cor( 3d) 1.99998 -2.47509 56 Br 2 dyz Ryd( 4d) 0.00180 0.72191 57 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47504 58 Br 2 dx2y2 Ryd( 4d) 0.00104 0.66270 59 Br 2 dz2 Cor( 3d) 1.99999 -2.47504 60 Br 2 dz2 Ryd( 4d) 0.00104 0.66270 61 Br 3 S Cor( 1S) 2.00000 -476.42277 62 Br 3 S Cor( 2S) 1.99993 -67.82919 63 Br 3 S Cor( 3S) 1.99982 -8.14556 64 Br 3 S Val( 4S) 1.88998 -0.96704 65 Br 3 S Ryd( 5S) 0.00065 1.02018 66 Br 3 S Ryd( 8S) 0.00004 34.74383 67 Br 3 S Ryd( 7S) 0.00000 26.67295 68 Br 3 S Ryd( 6S) 0.00000 24.11858 69 Br 3 px Cor( 2p) 1.99999 -55.28407 70 Br 3 px Cor( 3p) 1.99996 -7.28653 71 Br 3 px Val( 4p) 1.87853 -0.14663 72 Br 3 px Ryd( 5p) 0.00031 0.84643 73 Br 3 py Cor( 2p) 1.99999 -55.28407 74 Br 3 py Cor( 3p) 1.99996 -7.28653 75 Br 3 py Val( 4p) 1.87853 -0.14663 76 Br 3 py Ryd( 5p) 0.00031 0.84643 77 Br 3 pz Cor( 2p) 1.99999 -55.28407 78 Br 3 pz Cor( 3p) 1.99996 -7.28653 79 Br 3 pz Val( 4p) 1.87853 -0.14663 80 Br 3 pz Ryd( 5p) 0.00031 0.84643 81 Br 3 dxy Cor( 3d) 1.99998 -2.47509 82 Br 3 dxy Ryd( 4d) 0.00180 0.72191 83 Br 3 dxz Cor( 3d) 1.99998 -2.47509 84 Br 3 dxz Ryd( 4d) 0.00180 0.72191 85 Br 3 dyz Cor( 3d) 1.99998 -2.47509 86 Br 3 dyz Ryd( 4d) 0.00180 0.72191 87 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47504 88 Br 3 dx2y2 Ryd( 4d) 0.00104 0.66270 89 Br 3 dz2 Cor( 3d) 1.99999 -2.47504 90 Br 3 dz2 Ryd( 4d) 0.00104 0.66270 91 Br 4 S Cor( 1S) 2.00000 -476.42277 92 Br 4 S Cor( 2S) 1.99993 -67.82919 93 Br 4 S Cor( 3S) 1.99982 -8.14556 94 Br 4 S Val( 4S) 1.88998 -0.96704 95 Br 4 S Ryd( 5S) 0.00065 1.02018 96 Br 4 S Ryd( 8S) 0.00004 34.74383 97 Br 4 S Ryd( 7S) 0.00000 26.67296 98 Br 4 S Ryd( 6S) 0.00000 24.11857 99 Br 4 px Cor( 2p) 1.99999 -55.28407 100 Br 4 px Cor( 3p) 1.99996 -7.28653 101 Br 4 px Val( 4p) 1.87853 -0.14663 102 Br 4 px Ryd( 5p) 0.00031 0.84643 103 Br 4 py Cor( 2p) 1.99999 -55.28407 104 Br 4 py Cor( 3p) 1.99996 -7.28653 105 Br 4 py Val( 4p) 1.87853 -0.14663 106 Br 4 py Ryd( 5p) 0.00031 0.84643 107 Br 4 pz Cor( 2p) 1.99999 -55.28407 108 Br 4 pz Cor( 3p) 1.99996 -7.28653 109 Br 4 pz Val( 4p) 1.87853 -0.14663 110 Br 4 pz Ryd( 5p) 0.00031 0.84643 111 Br 4 dxy Cor( 3d) 1.99998 -2.47509 112 Br 4 dxy Ryd( 4d) 0.00180 0.72191 113 Br 4 dxz Cor( 3d) 1.99998 -2.47509 114 Br 4 dxz Ryd( 4d) 0.00180 0.72191 115 Br 4 dyz Cor( 3d) 1.99998 -2.47509 116 Br 4 dyz Ryd( 4d) 0.00180 0.72191 117 Br 4 dx2y2 Cor( 3d) 1.99999 -2.47504 118 Br 4 dx2y2 Ryd( 4d) 0.00104 0.66270 119 Br 4 dz2 Cor( 3d) 1.99999 -2.47504 120 Br 4 dz2 Ryd( 4d) 0.00104 0.66270 121 Al 5 S Cor( 1S) 2.00000 -54.45109 122 Al 5 S Cor( 2S) 1.99994 -5.53147 123 Al 5 S Val( 3S) 0.68354 -0.04890 124 Al 5 S Ryd( 4S) 0.00274 0.26248 125 Al 5 S Ryd( 5S) 0.00000 2.19056 126 Al 5 px Cor( 2p) 1.99999 -2.59561 127 Al 5 px Val( 3p) 0.36587 0.11710 128 Al 5 px Ryd( 4p) 0.01170 0.32483 129 Al 5 py Cor( 2p) 1.99999 -2.59561 130 Al 5 py Val( 3p) 0.36587 0.11710 131 Al 5 py Ryd( 4p) 0.01170 0.32483 132 Al 5 pz Cor( 2p) 1.99999 -2.59561 133 Al 5 pz Val( 3p) 0.36587 0.11710 134 Al 5 pz Ryd( 4p) 0.01170 0.32483 135 Al 5 dxy Ryd( 3d) 0.01012 0.89460 136 Al 5 dxz Ryd( 3d) 0.01012 0.89460 137 Al 5 dyz Ryd( 3d) 0.01012 0.89460 138 Al 5 dx2y2 Ryd( 3d) 0.00693 0.71299 139 Al 5 dz2 Ryd( 3d) 0.00693 0.71299 WARNING: Population inversion found on atom Br 1 Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.53422 27.99955 7.52556 0.00911 35.53422 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 Al 5 1.13688 9.99991 1.78114 0.08208 11.86312 ======================================================================= * Total * -1.00000 121.99812 31.88337 0.11851 154.00000 Natural Population -------------------------------------------------------- Core 121.99812 ( 99.9985% of 122) Valence 31.88337 ( 99.6355% 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 ---------------------------------------------------------------------------- Br 1 [core]4S( 1.89)4p( 5.64)4d( 0.01) 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) Al 5 [core]3S( 0.68)3p( 1.10)3d( 0.04)4p( 0.04) 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) 1.90 153.40904 0.59096 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 153.40904 ( 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 0.59096 ( 0.384% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97610) BD ( 1)Br 1 -Al 5 ( 82.75%) 0.9097*Br 1 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5342 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 ( 17.25%) 0.4153*Al 5 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 2. (1.97610) BD ( 1)Br 2 -Al 5 ( 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 0.5342 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 ( 17.25%) 0.4153*Al 5 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 3. (1.97610) BD ( 1)Br 3 -Al 5 ( 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 0.5342 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 ( 17.25%) 0.4153*Al 5 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 4. (1.97610) BD ( 1)Br 4 -Al 5 ( 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 0.5342 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 ( 17.25%) 0.4153*Al 5 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 5. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99993) CR ( 2)Br 1 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 7. (1.99982) CR ( 3)Br 1 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 8. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99996) CR ( 5)Br 1 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 10. (1.99999) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (1.99996) CR ( 7)Br 1 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 12. (1.99999) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (1.99996) CR ( 9)Br 1 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 14. (1.99998) CR (10)Br 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 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99998) CR (11)Br 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 0.0001 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 16. (1.99998) CR (12)Br 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 0.0001 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 17. (1.99999) CR (13)Br 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 -0.0001 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 18. (1.99999) CR (14)Br 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 0.0001 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 19. (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 20. (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 21. (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 22. (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 23. (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 24. (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 25. (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 26. (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 27. (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 28. (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 29. (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 30. (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 31. (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 32. (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 33. (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 34. (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 35. (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 36. (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 37. (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 38. (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 39. (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 40. (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 41. (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 42. (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 43. (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 44. (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 45. (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 46. (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 47. (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 48. (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 49. (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 50. (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 51. (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 52. (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 53. (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 54. (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 55. (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 56. (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 57. (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 58. (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 59. (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 60. (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 61. (2.00000) CR ( 1)Al 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 62. (1.99994) CR ( 2)Al 5 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 63. (1.99999) CR ( 3)Al 5 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 64. (1.99999) CR ( 4)Al 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 65. (1.99999) CR ( 5)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.98431) LP ( 1)Br 1 s( 71.43%)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 1 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 1 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 2 s( 71.43%)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 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 71. (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 72. (1.98431) LP ( 1)Br 3 s( 71.43%)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 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 74. (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 75. (1.98431) LP ( 1)Br 4 s( 71.43%)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 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 77. (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 78. (0.00078) RY*( 1)Br 1 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 79. (0.00037) RY*( 2)Br 1 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 80. (0.00037) RY*( 3)Br 1 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 0.0000 0.2388 81. (0.00015) RY*( 4)Br 1 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 82. (0.00011) RY*( 5)Br 1 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 83. (0.00011) RY*( 6)Br 1 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 84. (0.00001) RY*( 7)Br 1 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 85. (0.00001) RY*( 8)Br 1 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 86. (0.00000) RY*( 9)Br 1 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 87. (0.00000) RY*(10)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 88. (0.00001) RY*(11)Br 1 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 89. (0.00001) RY*(12)Br 1 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 90. (0.00078) RY*( 1)Br 2 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 91. (0.00037) RY*( 2)Br 2 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 92. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 0.0000 -0.2388 93. (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 94. (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 95. (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 96. (0.00001) RY*( 7)Br 2 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 97. (0.00001) RY*( 8)Br 2 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 98. (0.00000) RY*( 9)Br 2 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 99. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 100. (0.00001) RY*(11)Br 2 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 101. (0.00001) RY*(12)Br 2 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 102. (0.00078) RY*( 1)Br 3 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 103. (0.00037) RY*( 2)Br 3 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 104. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 0.3898 0.0000 -0.2388 105. (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 106. (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 107. (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 108. (0.00001) RY*( 7)Br 3 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 109. (0.00001) RY*( 8)Br 3 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 110. (0.00000) RY*( 9)Br 3 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 111. (0.00000) RY*(10)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 112. (0.00001) RY*(11)Br 3 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 113. (0.00001) RY*(12)Br 3 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 114. (0.00078) RY*( 1)Br 4 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.81%) 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 115. (0.00037) RY*( 2)Br 4 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 116. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 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 -0.3898 0.0000 0.2388 117. (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 118. (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 119. (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 120. (0.00001) RY*( 7)Br 4 s( 8.24%)p 4.25( 35.03%)d 6.88( 56.73%) 121. (0.00001) RY*( 8)Br 4 s( 96.98%)p 0.02( 1.57%)d 0.01( 1.45%) 122. (0.00000) RY*( 9)Br 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 123. (0.00000) RY*(10)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 124. (0.00001) RY*(11)Br 4 s( 7.03%)p 5.06( 35.58%)d 8.17( 57.40%) 125. (0.00001) RY*(12)Br 4 s( 7.42%)p 4.77( 35.39%)d 7.71( 57.19%) 126. (0.02584) RY*( 1)Al 5 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 127. (0.02584) RY*( 2)Al 5 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 128. (0.02584) RY*( 3)Al 5 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 129. (0.00693) RY*( 4)Al 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 1.0000 0.0000 130. (0.00693) RY*( 5)Al 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 1.0000 131. (0.00278) RY*( 6)Al 5 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 132. (0.00208) RY*( 7)Al 5 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 133. (0.00208) RY*( 8)Al 5 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 134. (0.00208) RY*( 9)Al 5 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 135. (0.00000) RY*(10)Al 5 s(100.00%) 136. (0.12072) BD*( 1)Br 1 -Al 5 ( 17.25%) 0.4153*Br 1 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 137. (0.12072) BD*( 1)Br 2 -Al 5 ( 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 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 138. (0.12072) BD*( 1)Br 3 -Al 5 ( 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 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 139. (0.12072) BD*( 1)Br 4 -Al 5 ( 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 -0.5342 -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 ( 82.75%) -0.9097*Al 5 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 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 1 -- -- 54.7 45.0 -- -- -- -- 67. LP ( 2)Br 1 -- -- 89.4 135.4 -- -- -- -- 68. LP ( 3)Br 1 -- -- 35.3 226.3 -- -- -- -- 69. LP ( 1)Br 2 -- -- 54.7 225.0 -- -- -- -- 70. LP ( 2)Br 2 -- -- 90.6 135.4 -- -- -- -- 71. LP ( 3)Br 2 -- -- 35.3 46.3 -- -- -- -- 72. LP ( 1)Br 3 -- -- 125.3 135.0 -- -- -- -- 73. LP ( 2)Br 3 -- -- 90.6 44.6 -- -- -- -- 74. LP ( 3)Br 3 -- -- 35.3 133.7 -- -- -- -- 75. LP ( 1)Br 4 -- -- 125.3 315.0 -- -- -- -- 76. LP ( 2)Br 4 -- -- 89.4 44.6 -- -- -- -- 77. LP ( 3)Br 4 -- -- 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)Br 1 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 1. BD ( 1)Br 1 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 1. BD ( 1)Br 1 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 1. BD ( 1)Br 1 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.45 0.75 0.030 1. BD ( 1)Br 1 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.45 0.75 0.030 1. BD ( 1)Br 1 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.45 0.75 0.030 2. BD ( 1)Br 2 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 2. BD ( 1)Br 2 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 2. BD ( 1)Br 2 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 2. BD ( 1)Br 2 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.45 0.75 0.030 2. BD ( 1)Br 2 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.45 0.75 0.030 2. BD ( 1)Br 2 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.45 0.75 0.030 3. BD ( 1)Br 3 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 3. BD ( 1)Br 3 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 3. BD ( 1)Br 3 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 3. BD ( 1)Br 3 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.45 0.75 0.030 3. BD ( 1)Br 3 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.45 0.75 0.030 3. BD ( 1)Br 3 -Al 5 /139. BD*( 1)Br 4 -Al 5 1.45 0.75 0.030 4. BD ( 1)Br 4 -Al 5 /126. RY*( 1)Al 5 0.73 1.08 0.025 4. BD ( 1)Br 4 -Al 5 /127. RY*( 2)Al 5 0.73 1.08 0.025 4. BD ( 1)Br 4 -Al 5 /128. RY*( 3)Al 5 0.73 1.08 0.025 4. BD ( 1)Br 4 -Al 5 /136. BD*( 1)Br 1 -Al 5 1.45 0.75 0.030 4. BD ( 1)Br 4 -Al 5 /137. BD*( 1)Br 2 -Al 5 1.45 0.75 0.030 4. BD ( 1)Br 4 -Al 5 /138. BD*( 1)Br 3 -Al 5 1.45 0.75 0.030 6. CR ( 2)Br 1 /126. RY*( 1)Al 5 1.19 68.41 0.256 6. CR ( 2)Br 1 /127. RY*( 2)Al 5 1.19 68.41 0.256 6. CR ( 2)Br 1 /128. RY*( 3)Al 5 1.19 68.41 0.256 6. CR ( 2)Br 1 /131. RY*( 6)Al 5 0.91 68.09 0.223 20. CR ( 2)Br 2 /126. RY*( 1)Al 5 1.19 68.41 0.256 20. CR ( 2)Br 2 /127. RY*( 2)Al 5 1.19 68.41 0.256 20. CR ( 2)Br 2 /128. RY*( 3)Al 5 1.19 68.41 0.256 20. CR ( 2)Br 2 /131. RY*( 6)Al 5 0.91 68.09 0.223 34. CR ( 2)Br 3 /126. RY*( 1)Al 5 1.19 68.41 0.256 34. CR ( 2)Br 3 /127. RY*( 2)Al 5 1.19 68.41 0.256 34. CR ( 2)Br 3 /128. RY*( 3)Al 5 1.19 68.41 0.256 34. CR ( 2)Br 3 /131. RY*( 6)Al 5 0.91 68.09 0.223 48. CR ( 2)Br 4 /126. RY*( 1)Al 5 1.19 68.41 0.256 48. CR ( 2)Br 4 /127. RY*( 2)Al 5 1.19 68.41 0.256 48. CR ( 2)Br 4 /128. RY*( 3)Al 5 1.19 68.41 0.256 48. CR ( 2)Br 4 /131. RY*( 6)Al 5 0.91 68.09 0.223 66. LP ( 1)Br 1 /126. RY*( 1)Al 5 1.74 1.33 0.043 66. LP ( 1)Br 1 /127. RY*( 2)Al 5 1.74 1.33 0.043 66. LP ( 1)Br 1 /128. RY*( 3)Al 5 1.74 1.33 0.043 66. LP ( 1)Br 1 /131. RY*( 6)Al 5 0.69 1.02 0.024 67. LP ( 2)Br 1 /129. RY*( 4)Al 5 0.79 0.85 0.023 67. LP ( 2)Br 1 /138. BD*( 1)Br 3 -Al 5 4.93 0.38 0.039 67. LP ( 2)Br 1 /139. BD*( 1)Br 4 -Al 5 5.08 0.38 0.040 68. LP ( 3)Br 1 /130. RY*( 5)Al 5 0.79 0.85 0.023 68. LP ( 3)Br 1 /137. BD*( 1)Br 2 -Al 5 6.67 0.38 0.046 68. LP ( 3)Br 1 /138. BD*( 1)Br 3 -Al 5 1.75 0.38 0.023 68. LP ( 3)Br 1 /139. BD*( 1)Br 4 -Al 5 1.59 0.38 0.022 69. LP ( 1)Br 2 /126. RY*( 1)Al 5 1.74 1.33 0.043 69. LP ( 1)Br 2 /127. RY*( 2)Al 5 1.74 1.33 0.043 69. LP ( 1)Br 2 /128. RY*( 3)Al 5 1.74 1.33 0.043 69. LP ( 1)Br 2 /131. RY*( 6)Al 5 0.69 1.02 0.024 70. LP ( 2)Br 2 /129. RY*( 4)Al 5 0.79 0.85 0.023 70. LP ( 2)Br 2 /138. BD*( 1)Br 3 -Al 5 5.08 0.38 0.040 70. LP ( 2)Br 2 /139. BD*( 1)Br 4 -Al 5 4.93 0.38 0.039 71. LP ( 3)Br 2 /130. RY*( 5)Al 5 0.79 0.85 0.023 71. LP ( 3)Br 2 /136. BD*( 1)Br 1 -Al 5 6.67 0.38 0.046 71. LP ( 3)Br 2 /138. BD*( 1)Br 3 -Al 5 1.59 0.38 0.022 71. LP ( 3)Br 2 /139. BD*( 1)Br 4 -Al 5 1.75 0.38 0.023 72. LP ( 1)Br 3 /126. RY*( 1)Al 5 1.74 1.33 0.043 72. LP ( 1)Br 3 /127. RY*( 2)Al 5 1.74 1.33 0.043 72. LP ( 1)Br 3 /128. RY*( 3)Al 5 1.74 1.33 0.043 72. LP ( 1)Br 3 /131. RY*( 6)Al 5 0.69 1.02 0.024 73. LP ( 2)Br 3 /129. RY*( 4)Al 5 0.79 0.85 0.023 73. LP ( 2)Br 3 /136. BD*( 1)Br 1 -Al 5 4.93 0.38 0.039 73. LP ( 2)Br 3 /137. BD*( 1)Br 2 -Al 5 5.08 0.38 0.040 74. LP ( 3)Br 3 /130. RY*( 5)Al 5 0.79 0.85 0.023 74. LP ( 3)Br 3 /136. BD*( 1)Br 1 -Al 5 1.75 0.38 0.023 74. LP ( 3)Br 3 /137. BD*( 1)Br 2 -Al 5 1.59 0.38 0.022 74. LP ( 3)Br 3 /139. BD*( 1)Br 4 -Al 5 6.67 0.38 0.046 75. LP ( 1)Br 4 /126. RY*( 1)Al 5 1.74 1.33 0.043 75. LP ( 1)Br 4 /127. RY*( 2)Al 5 1.74 1.33 0.043 75. LP ( 1)Br 4 /128. RY*( 3)Al 5 1.74 1.33 0.043 75. LP ( 1)Br 4 /131. RY*( 6)Al 5 0.69 1.02 0.024 76. LP ( 2)Br 4 /129. RY*( 4)Al 5 0.79 0.85 0.023 76. LP ( 2)Br 4 /136. BD*( 1)Br 1 -Al 5 5.08 0.38 0.040 76. LP ( 2)Br 4 /137. BD*( 1)Br 2 -Al 5 4.93 0.38 0.039 77. LP ( 3)Br 4 /130. RY*( 5)Al 5 0.79 0.85 0.023 77. LP ( 3)Br 4 /136. BD*( 1)Br 1 -Al 5 1.59 0.38 0.022 77. LP ( 3)Br 4 /137. BD*( 1)Br 2 -Al 5 1.75 0.38 0.023 77. LP ( 3)Br 4 /138. BD*( 1)Br 3 -Al 5 6.67 0.38 0.046 136. BD*( 1)Br 1 -Al 5 / 81. RY*( 4)Br 1 1.64 0.48 0.102 136. BD*( 1)Br 1 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 136. BD*( 1)Br 1 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 136. BD*( 1)Br 1 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 137. BD*( 1)Br 2 -Al 5 / 93. RY*( 4)Br 2 1.64 0.48 0.102 137. BD*( 1)Br 2 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 137. BD*( 1)Br 2 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 137. BD*( 1)Br 2 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 138. BD*( 1)Br 3 -Al 5 /105. RY*( 4)Br 3 1.64 0.48 0.102 138. BD*( 1)Br 3 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 138. BD*( 1)Br 3 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 138. BD*( 1)Br 3 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 139. BD*( 1)Br 4 -Al 5 /117. RY*( 4)Br 4 1.64 0.48 0.102 139. BD*( 1)Br 4 -Al 5 /126. RY*( 1)Al 5 1.60 0.33 0.076 139. BD*( 1)Br 4 -Al 5 /127. RY*( 2)Al 5 1.60 0.33 0.076 139. BD*( 1)Br 4 -Al 5 /128. RY*( 3)Al 5 1.60 0.33 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Br 1 -Al 5 1.97610 -0.50813 137(g),138(g),139(g),126(g) 127(g),128(g) 2. BD ( 1)Br 2 -Al 5 1.97610 -0.50813 136(g),138(g),139(g),126(g) 127(g),128(g) 3. BD ( 1)Br 3 -Al 5 1.97610 -0.50813 136(g),137(g),139(g),126(g) 127(g),128(g) 4. BD ( 1)Br 4 -Al 5 1.97610 -0.50813 136(g),137(g),138(g),126(g) 127(g),128(g) 5. CR ( 1)Br 1 2.00000 -476.42277 6. CR ( 2)Br 1 1.99993 -67.83007 126(v),127(v),128(v),131(v) 7. CR ( 3)Br 1 1.99982 -8.14622 8. CR ( 4)Br 1 1.99999 -55.28406 9. CR ( 5)Br 1 1.99996 -7.28652 10. CR ( 6)Br 1 1.99999 -55.28406 11. CR ( 7)Br 1 1.99996 -7.28652 12. CR ( 8)Br 1 1.99999 -55.28406 13. CR ( 9)Br 1 1.99996 -7.28652 14. CR ( 10)Br 1 1.99998 -2.47509 15. CR ( 11)Br 1 1.99998 -2.47509 16. CR ( 12)Br 1 1.99998 -2.47509 17. CR ( 13)Br 1 1.99999 -2.47504 18. CR ( 14)Br 1 1.99999 -2.47504 19. CR ( 1)Br 2 2.00000 -476.42277 20. CR ( 2)Br 2 1.99993 -67.83007 126(v),127(v),128(v),131(v) 21. CR ( 3)Br 2 1.99982 -8.14622 22. CR ( 4)Br 2 1.99999 -55.28406 23. CR ( 5)Br 2 1.99996 -7.28652 24. CR ( 6)Br 2 1.99999 -55.28406 25. CR ( 7)Br 2 1.99996 -7.28652 26. CR ( 8)Br 2 1.99999 -55.28406 27. CR ( 9)Br 2 1.99996 -7.28652 28. CR ( 10)Br 2 1.99998 -2.47509 29. CR ( 11)Br 2 1.99998 -2.47509 30. CR ( 12)Br 2 1.99998 -2.47509 31. CR ( 13)Br 2 1.99999 -2.47504 32. CR ( 14)Br 2 1.99999 -2.47504 33. CR ( 1)Br 3 2.00000 -476.42277 34. CR ( 2)Br 3 1.99993 -67.83007 126(v),127(v),128(v),131(v) 35. CR ( 3)Br 3 1.99982 -8.14622 36. CR ( 4)Br 3 1.99999 -55.28406 37. CR ( 5)Br 3 1.99996 -7.28652 38. CR ( 6)Br 3 1.99999 -55.28406 39. CR ( 7)Br 3 1.99996 -7.28652 40. CR ( 8)Br 3 1.99999 -55.28406 41. CR ( 9)Br 3 1.99996 -7.28652 42. CR ( 10)Br 3 1.99998 -2.47509 43. CR ( 11)Br 3 1.99998 -2.47509 44. CR ( 12)Br 3 1.99998 -2.47509 45. CR ( 13)Br 3 1.99999 -2.47504 46. CR ( 14)Br 3 1.99999 -2.47504 47. CR ( 1)Br 4 2.00000 -476.42277 48. CR ( 2)Br 4 1.99993 -67.83007 126(v),127(v),128(v),131(v) 49. CR ( 3)Br 4 1.99982 -8.14622 50. CR ( 4)Br 4 1.99999 -55.28406 51. CR ( 5)Br 4 1.99996 -7.28652 52. CR ( 6)Br 4 1.99999 -55.28406 53. CR ( 7)Br 4 1.99996 -7.28652 54. CR ( 8)Br 4 1.99999 -55.28406 55. CR ( 9)Br 4 1.99996 -7.28652 56. CR ( 10)Br 4 1.99998 -2.47509 57. CR ( 11)Br 4 1.99998 -2.47509 58. CR ( 12)Br 4 1.99998 -2.47509 59. CR ( 13)Br 4 1.99999 -2.47504 60. CR ( 14)Br 4 1.99999 -2.47504 61. CR ( 1)Al 5 2.00000 -54.45109 62. CR ( 2)Al 5 1.99994 -5.53146 63. CR ( 3)Al 5 1.99999 -2.59561 64. CR ( 4)Al 5 1.99999 -2.59561 65. CR ( 5)Al 5 1.99999 -2.59561 66. LP ( 1)Br 1 1.98431 -0.75484 126(v),127(v),128(v),131(v) 67. LP ( 2)Br 1 1.94616 -0.13817 139(v),138(v),129(v) 68. LP ( 3)Br 1 1.94616 -0.13817 137(v),138(v),139(v),130(v) 69. LP ( 1)Br 2 1.98431 -0.75484 126(v),127(v),128(v),131(v) 70. LP ( 2)Br 2 1.94616 -0.13817 138(v),139(v),129(v) 71. LP ( 3)Br 2 1.94616 -0.13817 136(v),139(v),138(v),130(v) 72. LP ( 1)Br 3 1.98431 -0.75484 126(v),127(v),128(v),131(v) 73. LP ( 2)Br 3 1.94616 -0.13817 137(v),136(v),129(v) 74. LP ( 3)Br 3 1.94616 -0.13817 139(v),136(v),137(v),130(v) 75. LP ( 1)Br 4 1.98431 -0.75484 126(v),127(v),128(v),131(v) 76. LP ( 2)Br 4 1.94616 -0.13817 136(v),137(v),129(v) 77. LP ( 3)Br 4 1.94616 -0.13817 138(v),137(v),136(v),130(v) 78. RY*( 1)Br 1 0.00078 1.30621 79. RY*( 2)Br 1 0.00037 0.70338 80. RY*( 3)Br 1 0.00037 0.70338 81. RY*( 4)Br 1 0.00015 0.72351 82. RY*( 5)Br 1 0.00011 0.65332 83. RY*( 6)Br 1 0.00011 0.65332 84. RY*( 7)Br 1 0.00001 0.91352 85. RY*( 8)Br 1 0.00001 34.29613 86. RY*( 9)Br 1 0.00000 26.77605 87. RY*( 10)Br 1 0.00000 24.00922 88. RY*( 11)Br 1 0.00001 0.92922 89. RY*( 12)Br 1 0.00001 0.91671 90. RY*( 1)Br 2 0.00078 1.30621 91. RY*( 2)Br 2 0.00037 0.70338 92. RY*( 3)Br 2 0.00037 0.70338 93. RY*( 4)Br 2 0.00015 0.72351 94. RY*( 5)Br 2 0.00011 0.65332 95. RY*( 6)Br 2 0.00011 0.65332 96. RY*( 7)Br 2 0.00001 0.91352 97. RY*( 8)Br 2 0.00001 34.29613 98. RY*( 9)Br 2 0.00000 26.77606 99. RY*( 10)Br 2 0.00000 24.00920 100. RY*( 11)Br 2 0.00001 0.92922 101. RY*( 12)Br 2 0.00001 0.91671 102. RY*( 1)Br 3 0.00078 1.30621 103. RY*( 2)Br 3 0.00037 0.70338 104. RY*( 3)Br 3 0.00037 0.70338 105. RY*( 4)Br 3 0.00015 0.72351 106. RY*( 5)Br 3 0.00011 0.65332 107. RY*( 6)Br 3 0.00011 0.65332 108. RY*( 7)Br 3 0.00001 0.91352 109. RY*( 8)Br 3 0.00001 34.29613 110. RY*( 9)Br 3 0.00000 26.77606 111. RY*( 10)Br 3 0.00000 24.00920 112. RY*( 11)Br 3 0.00001 0.92922 113. RY*( 12)Br 3 0.00001 0.91671 114. RY*( 1)Br 4 0.00078 1.30621 115. RY*( 2)Br 4 0.00037 0.70338 116. RY*( 3)Br 4 0.00037 0.70338 117. RY*( 4)Br 4 0.00015 0.72351 118. RY*( 5)Br 4 0.00011 0.65332 119. RY*( 6)Br 4 0.00011 0.65332 120. RY*( 7)Br 4 0.00001 0.91352 121. RY*( 8)Br 4 0.00001 34.29614 122. RY*( 9)Br 4 0.00000 26.77607 123. RY*( 10)Br 4 0.00000 24.00919 124. RY*( 11)Br 4 0.00001 0.92922 125. RY*( 12)Br 4 0.00001 0.91671 126. RY*( 1)Al 5 0.02584 0.57563 127. RY*( 2)Al 5 0.02584 0.57563 128. RY*( 3)Al 5 0.02584 0.57563 129. RY*( 4)Al 5 0.00693 0.71299 130. RY*( 5)Al 5 0.00693 0.71299 131. RY*( 6)Al 5 0.00278 0.26288 132. RY*( 7)Al 5 0.00208 0.59941 133. RY*( 8)Al 5 0.00208 0.59941 134. RY*( 9)Al 5 0.00208 0.59941 135. RY*( 10)Al 5 0.00000 2.19056 136. BD*( 1)Br 1 -Al 5 0.12072 0.24465 139(g),137(g),138(g),81(g) 126(g),127(g),128(g) 137. BD*( 1)Br 2 -Al 5 0.12072 0.24465 138(g),139(g),136(g),93(g) 126(g),127(g),128(g) 138. BD*( 1)Br 3 -Al 5 0.12072 0.24465 137(g),139(g),136(g),105(g) 126(g),127(g),128(g) 139. BD*( 1)Br 4 -Al 5 0.12072 0.24465 136(g),137(g),138(g),117(g) 126(g),127(g),128(g) ------------------------------- Total Lewis 153.40904 ( 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 --- -3.4773 -3.4772 -3.4772 -0.0183 -0.0126 -0.0106 Low frequencies --- 70.8821 70.8821 102.5916 Diagonal vibrational polarizability: 24.3327197 24.3327146 24.3327211 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 -- 70.8821 70.8821 102.5916 Red. masses -- 78.9183 78.9183 67.0483 Frc consts -- 0.2336 0.2336 0.4158 IR Inten -- 0.0000 0.0000 1.4027 Atom AN X Y Z X Y Z X Y Z 1 35 0.40 -0.13 -0.27 -0.08 0.39 -0.31 -0.03 0.25 0.36 2 35 -0.40 0.13 -0.27 0.08 -0.39 -0.31 0.05 0.34 -0.35 3 35 -0.40 -0.13 0.27 0.08 0.39 0.31 -0.13 -0.27 0.26 4 35 0.40 0.13 0.27 -0.08 -0.39 0.31 -0.05 -0.35 -0.25 5 13 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.08 -0.06 4 5 6 T2 T2 A1 Frequencies -- 102.5916 102.5916 206.2006 Red. masses -- 67.0483 67.0483 78.9183 Frc consts -- 0.4158 0.4158 1.9770 IR Inten -- 1.4027 1.4027 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.09 -0.27 0.21 0.43 0.23 0.15 -0.29 -0.29 -0.29 2 35 0.43 0.07 -0.16 -0.08 -0.27 -0.21 0.29 0.29 -0.29 3 35 -0.41 0.20 -0.29 0.08 -0.28 -0.21 0.29 -0.29 0.29 4 35 -0.07 -0.14 0.34 -0.43 0.23 0.14 -0.29 0.29 0.29 5 13 -0.10 0.38 -0.27 0.01 0.27 0.39 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 408.4764 408.4765 408.4765 Red. masses -- 30.3966 30.3966 30.3966 Frc consts -- 2.9882 2.9882 2.9882 IR Inten -- 128.6285 128.6285 128.6285 Atom AN X Y Z X Y Z X Y Z 1 35 0.13 0.13 0.13 0.00 0.00 -0.02 0.01 -0.01 0.00 2 35 0.05 0.05 -0.04 0.12 0.11 -0.12 -0.02 -0.04 0.03 3 35 0.05 -0.03 0.05 -0.03 0.04 -0.04 0.12 -0.12 0.11 4 35 -0.03 0.04 0.04 0.09 -0.08 -0.09 0.09 -0.09 -0.08 5 13 -0.58 -0.56 -0.53 -0.52 -0.20 0.79 -0.57 0.76 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 13 and mass 26.98154 Molecular mass: 342.65489 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4066.226924066.226924066.22692 X 0.00000 0.29253 0.95626 Y 0.00000 0.95626 -0.29253 Z 1.00000 0.00000 0.00000 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): 0.44384 0.44384 0.44384 Zero-point vibrational energy 11251.9 (Joules/Mol) 2.68927 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.98 101.98 147.61 147.61 147.61 (Kelvin) 296.68 587.71 587.71 587.71 Zero-point correction= 0.004286 (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 0.324484D+15 14.511194 33.413258 Total V=0 0.303695D+17 16.482437 37.952214 Vib (Bot) 0.532109D+01 0.726001 1.671678 Vib (Bot) 1 0.290931D+01 0.463790 1.067916 Vib (Bot) 2 0.290931D+01 0.463790 1.067916 Vib (Bot) 3 0.199942D+01 0.300904 0.692856 Vib (Bot) 4 0.199942D+01 0.300904 0.692856 Vib (Bot) 5 0.199942D+01 0.300904 0.692856 Vib (Bot) 6 0.964674D+00 -0.015620 -0.035966 Vib (Bot) 7 0.433620D+00 -0.362890 -0.835586 Vib (Bot) 8 0.433620D+00 -0.362890 -0.835586 Vib (Bot) 9 0.433620D+00 -0.362891 -0.835586 Vib (V=0) 0.498017D+03 2.697244 6.210634 Vib (V=0) 1 0.345196D+01 0.538066 1.238943 Vib (V=0) 2 0.345196D+01 0.538066 1.238943 Vib (V=0) 3 0.256099D+01 0.408408 0.940393 Vib (V=0) 4 0.256099D+01 0.408408 0.940393 Vib (V=0) 5 0.256099D+01 0.408408 0.940393 Vib (V=0) 6 0.158655D+01 0.200454 0.461563 Vib (V=0) 7 0.116184D+01 0.065145 0.150001 Vib (V=0) 8 0.116184D+01 0.065145 0.150001 Vib (V=0) 9 0.116184D+01 0.065145 0.150001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.249311D+09 8.396741 19.334210 Rotational 0.244598D+06 5.388453 12.407371 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000002718 2 35 0.000000000 -0.000002562 -0.000000906 3 35 -0.000002219 0.000001281 -0.000000906 4 35 0.000002219 0.000001281 -0.000000906 5 13 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000001403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002718 RMS 0.000001453 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 0.10743 R2 0.00652 0.10743 R3 0.00652 0.00652 0.10743 R4 0.00652 0.00652 0.00652 0.10743 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 0.09355 Eigenvalues --- 0.10660 0.10915 0.11083 0.12698 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39564 0.00000 0.00000 0.00002 0.00002 4.39567 R2 4.39564 0.00000 0.00000 0.00002 0.00002 4.39567 R3 4.39564 0.00000 0.00000 0.00002 0.00002 4.39567 R4 4.39564 0.00000 0.00000 0.00002 0.00002 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 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.163287D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.3261 -DE/DX = 0.0 ! ! R2 R(2,5) 2.3261 -DE/DX = 0.0 ! ! R3 R(3,5) 2.3261 -DE/DX = 0.0 ! ! R4 R(4,5) 2.3261 -DE/DX = 0.0 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|Al1Br4(1-)|YHT17 |15-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||AlBr4- optimisation||-1,1|Br,0.0000000007,0.,2.32607 44461|Br,0.,-2.1930440244,-0.7753581495|Br,-1.8992318344,1.0965220074, -0.7753581522|Br,1.8992318337,1.0965220078,-0.7753581534|Al,0.,-0.0000 000023,-0.0000000023||Version=EM64W-G09RevD.01|State=1-A1|HF=-10529.67 12368|RMSD=1.500e-010|RMSF=1.403e-006|ZeroPoint=0.0042856|Thermal=0.01 23457|Dipole=0.,0.,0.|DipoleDeriv=-0.4273695,0.,0.,0.,-0.4273695,0.,0. ,0.,-1.1696839,-0.4273696,0.,0.,0.,-1.0872046,-0.2332869,0.,-0.2332869 ,-0.5098489,-0.9222458,0.2857169,-0.2020324,0.2857169,-0.5923283,0.116 6434,-0.2020324,0.1166435,-0.5098489,-0.9222458,-0.2857169,0.2020324,- 0.2857169,-0.5923283,0.1166434,0.2020324,0.1166435,-0.5098489,1.699230 7,0.,0.,0.,1.6992307,0.,0.,0.,1.6992307|Polar=87.4480852,0.,87.4480852 ,0.,0.,87.4480852|PG=TD [O(Al1),4C3(Br1)]|NImag=0||0.00849971,0.,0.008 49971,0.,0.,0.10743118,0.00101516,0.,0.,0.00849971,0.,-0.00148354,-0.0 0498959,0.,0.09643883,0.,-0.00620134,-0.00544013,0.,0.03109118,0.01949 210,-0.00085887,0.00108197,-0.00432111,-0.00085887,0.00443464,0.000420 28,0.07445409,0.00108197,0.00039048,0.00249479,0.00542403,-0.00655077, 0.00064657,-0.03807877,0.03048450,-0.00537052,0.00310067,-0.00544013,0 .00077008,0.00004069,0.00150112,0.02692575,-0.01554559,0.01949210,-0.0 0085887,-0.00108197,0.00432111,-0.00085887,-0.00443464,-0.00042028,-0. 00939672,-0.00049469,0.00034980,0.07445406,-0.00108197,0.00039048,0.00 249479,-0.00542403,-0.00655077,0.00064657,0.00049469,0.00198708,-0.000 68726,0.03807876,0.03048450,0.00537052,0.00310067,-0.00544013,-0.00077 008,0.00004069,0.00150112,-0.00034980,-0.00068726,0.00150112,-0.026925 75,-0.01554559,0.01949210,-0.00779713,0.,0.,-0.00779714,0.,0.,-0.06333 963,0.03206747,-0.02267512,-0.06333961,-0.03206746,0.02267512,0.142273 52,0.,-0.00779713,0.,0.,-0.08185374,-0.02618297,0.03206747,-0.02631130 ,0.01309149,-0.03206746,-0.02631129,0.01309149,-0.00000001,0.14227348, 0.,0.,-0.09111078,0.,-0.02618297,-0.01705421,-0.02267512,0.01309149,-0 .01705421,0.02267512,0.01309149,-0.01705421,0.,0.,0.14227343||0.,0.,-0 .00000272,0.,0.00000256,0.00000091,0.00000222,-0.00000128,0.00000091,- 0.00000222,-0.00000128,0.00000091,0.,0.,0.|||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 10:25:49 2018.