argument 1 = /people/bylaska/Work/SNWC/tifany-157284-perm/tifany-157284.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-157284-perm scratch_dir /people/bylaska/Work/SNWC/tifany-157284-perm ######################### START NWCHEM INPUT DECK - NWJOB 765113 ######################## # # queue_nwchem_JobId: 627ea19a8b93f5da782aee04 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-157284.nw #nwchem_output tifany-157284.out00 #nwchem_done tifany-157284.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-157284-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 157284 ######################## # # NWChemJobId: 627ea10fa3be9d6af7270c54 # # NWChem Input Generation (tnt_submit5) - The current time is Fri May 13 11:18:24 2022 # - adding tag osmiles:[Pb+][Br]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 157284 # - mformula = Br1Pb1 # - name = [Pb+][Br] # - smiles = [Pb+][Br] # - csmiles = Br[Pb+] # - InChI = InChI=1S/BrH.Pb/h1H;/q;+2/p-1 # - InChIKey = LEIQEUVQDXSSNE-UHFFFAOYSA-M # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 1 # - mult = 3 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # Br ________________________ Pb # # # # # title "swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3" # #vtag= osmiles:[Pb+][Br]:osmiles echo start dft-m06-2x-157284 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym Pb 0.99607 -0.06233 -0.06242 Br 3.56972 -0.06233 -0.06242 end basis "ao basis" cartesian print Br library aug-cc-pVTZ Pb library Def2-TZVP end ecp Pb library Def2-TZVP end dft direct noio grid nodisk mult 3 xc m06-2x smear 0.050000 iterations 5001 end driver; default; maxiter 50; clear; end task dft energy ignore unset dft:smear_sigma unset dft:converged set dft:cgmin .true. task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 2.160000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-m06-2x-157284.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 59 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-m06-2x-157284.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 60 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-m06-2x-157284.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 57 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-m06-2x-157284.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 58 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 157284 ######################## # queue_name: nwchem :queue_name # label:tifany-157284.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-157284 :label # #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-157284:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 765113 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = node066.local program = /scratch/nwchem date = Fri May 13 12:07:49 2022 compiled = Mon_Jun_22_12:12:06_2020 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-1792-gb3f97f67f ga revision = 5.7.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-157284-perm/tifany-157284.nw prefix = dft-m06-2x-157284. data base = /people/bylaska/Work/SNWC/tifany-157284-perm/dft-m06-2x-157284.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259200 doubles = 475.0 Mbytes stack = 62259197 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-157284-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-157284-perm NWChem Input Module ------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 -------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -0.76989530 0.00000000 0.00000000 2 Br 35.0000 1.80375470 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 590.1108171776 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.57365 XYZ format geometry ------------------- 2 geometry Pb -0.76989530 0.00000000 0.00000000 Br 1.80375470 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Br | 1 Pb | 4.86349 | 2.57365 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (cartesian) ----- Br (Bromine) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.06390000E+07 0.000006 1 S 1.59340000E+06 0.000046 1 S 3.62610000E+05 0.000242 1 S 1.02700000E+05 0.001023 1 S 3.35010000E+04 0.003711 1 S 1.20930000E+04 0.011978 1 S 4.71590000E+03 0.034693 1 S 1.95560000E+03 0.089124 1 S 8.52610000E+02 0.193456 1 S 3.87670000E+02 0.320902 1 S 1.82680000E+02 0.329923 1 S 8.82450000E+01 0.149412 1 S 3.92630000E+01 0.014994 1 S 1.92340000E+01 -0.000916 1 S 9.40570000E+00 0.000438 1 S 4.16010000E+00 -0.000240 1 S 1.89950000E+00 0.000074 1 S 3.01140000E-01 0.000024 2 S 1.06390000E+07 -0.000002 2 S 1.59340000E+06 -0.000014 2 S 3.62610000E+05 -0.000076 2 S 1.02700000E+05 -0.000321 2 S 3.35010000E+04 -0.001171 2 S 1.20930000E+04 -0.003797 2 S 4.71590000E+03 -0.011231 2 S 1.95560000E+03 -0.029928 2 S 8.52610000E+02 -0.071271 2 S 3.87670000E+02 -0.140314 2 S 1.82680000E+02 -0.203076 2 S 8.82450000E+01 -0.096099 2 S 3.92630000E+01 0.355809 2 S 1.92340000E+01 0.592179 2 S 9.40570000E+00 0.221598 2 S 4.16010000E+00 0.013765 2 S 1.89950000E+00 0.000840 2 S 3.01140000E-01 -0.000008 3 S 1.06390000E+07 0.000001 3 S 1.59340000E+06 0.000006 3 S 3.62610000E+05 0.000030 3 S 1.02700000E+05 0.000128 3 S 3.35010000E+04 0.000466 3 S 1.20930000E+04 0.001510 3 S 4.71590000E+03 0.004485 3 S 1.95560000E+03 0.011984 3 S 8.52610000E+02 0.028957 3 S 3.87670000E+02 0.058157 3 S 1.82680000E+02 0.088813 3 S 8.82450000E+01 0.044524 3 S 3.92630000E+01 -0.206039 3 S 1.92340000E+01 -0.512702 3 S 9.40570000E+00 -0.150935 3 S 4.16010000E+00 0.678920 3 S 1.89950000E+00 0.581770 3 S 3.01140000E-01 -0.011182 4 S 1.06390000E+07 -0.000000 4 S 1.59340000E+06 -0.000002 4 S 3.62610000E+05 -0.000009 4 S 1.02700000E+05 -0.000039 4 S 3.35010000E+04 -0.000143 4 S 1.20930000E+04 -0.000463 4 S 4.71590000E+03 -0.001375 4 S 1.95560000E+03 -0.003678 4 S 8.52610000E+02 -0.008898 4 S 3.87670000E+02 -0.017953 4 S 1.82680000E+02 -0.027573 4 S 8.82450000E+01 -0.014095 4 S 3.92630000E+01 0.067256 4 S 1.92340000E+01 0.176693 4 S 9.40570000E+00 0.052886 4 S 4.16010000E+00 -0.307595 4 S 1.89950000E+00 -0.470066 4 S 3.01140000E-01 0.698034 5 S 6.04720000E-01 1.000000 6 S 1.25150000E-01 1.000000 7 S 4.55930000E-02 1.000000 8 P 8.67650000E+03 0.000436 8 P 2.05590000E+03 0.003782 8 P 6.66230000E+02 0.020478 8 P 2.53100000E+02 0.079283 8 P 1.06120000E+02 0.217847 8 P 4.72420000E+01 0.387858 8 P 2.18250000E+01 0.359435 8 P 9.96840000E+00 0.112199 8 P 4.51710000E+00 0.004387 8 P 1.99820000E+00 0.001781 8 P 2.81450000E-01 0.000212 9 P 8.67650000E+03 -0.000175 9 P 2.05590000E+03 -0.001526 9 P 6.66230000E+02 -0.008340 9 P 2.53100000E+02 -0.033220 9 P 1.06120000E+02 -0.095418 9 P 4.72420000E+01 -0.182403 9 P 2.18250000E+01 -0.155831 9 P 9.96840000E+00 0.186790 9 P 4.51710000E+00 0.542773 9 P 1.99820000E+00 0.387331 9 P 2.81450000E-01 -0.004378 10 P 8.67650000E+03 0.000045 10 P 2.05590000E+03 0.000396 10 P 6.66230000E+02 0.002156 10 P 2.53100000E+02 0.008672 10 P 1.06120000E+02 0.024868 10 P 4.72420000E+01 0.048547 10 P 2.18250000E+01 0.039616 10 P 9.96840000E+00 -0.060575 10 P 4.51710000E+00 -0.187170 10 P 1.99820000E+00 -0.137776 10 P 2.81450000E-01 0.576090 11 P 7.09880000E-01 1.000000 12 P 1.02040000E-01 1.000000 13 P 3.51420000E-02 1.000000 14 D 4.03830000E+02 0.001473 14 D 1.21170000E+02 0.012672 14 D 4.63450000E+01 0.058045 14 D 1.97210000E+01 0.170510 14 D 8.86240000E+00 0.318596 14 D 3.99620000E+00 0.384502 14 D 1.76360000E+00 0.273774 15 D 7.06190000E-01 1.000000 16 D 2.63900000E-01 1.000000 17 D 1.04700000E-01 1.000000 18 F 5.51500000E-01 1.000000 19 F 2.58000000E-01 1.000000 Pb (Lead) --------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.91611244E+02 0.000221 1 S 4.67572326E+01 0.005696 1 S 2.07464627E+01 -0.213741 1 S 1.46107964E+01 0.405026 2 S 2.02226376E+01 -0.083542 2 S 6.47673249E+00 0.979109 3 S 1.66006009E+00 1.000000 4 S 8.04316550E-01 1.000000 5 S 2.26270390E-01 1.000000 6 S 8.40145307E-02 1.000000 7 P 1.51891021E+01 0.619523 7 P 1.46931444E+01 -0.724985 7 P 6.87058900E+00 0.376800 8 P 2.20214261E+00 0.401963 8 P 1.22091251E+00 0.460581 8 P 6.33675598E-01 0.193677 9 P 2.82028371E-01 1.000000 10 P 1.13333757E-01 1.000000 11 P 4.39487074E-02 1.000000 12 D 6.13153696E+01 0.000339 12 D 1.23721958E+01 0.013789 12 D 6.92549450E+00 -0.075980 12 D 2.33195399E+00 0.281138 12 D 1.21087300E+00 0.444745 12 D 6.00904785E-01 0.353269 13 D 2.81358698E-01 1.000000 14 D 1.15000000E-01 1.000000 15 F 1.00000000E+00 1.000000 16 F 2.89620000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> ECP "ecp basis" -> "" (cartesian) ----- Pb (Lead) Replaces 60 electrons ---------------------------------- Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U L Both 2.00 3.887512 12.209892 1 U L Both 2.00 3.811963 16.190291 2 U-s Both 2.00 12.296303 281.285499 2 U-s Both 2.00 8.632634 62.520217 2 U-s Both 2.00 3.887512 -12.209892 2 U-s Both 2.00 3.811963 -16.190291 3 U-p Both 2.00 10.241790 72.276897 3 U-p Both 2.00 8.924176 144.591083 3 U-p Both 2.00 6.581342 4.758693 3 U-p Both 2.00 6.255403 9.940621 3 U-p Both 2.00 3.887512 -12.209892 3 U-p Both 2.00 3.811963 -16.190291 4 U-d Both 2.00 7.754336 35.848507 4 U-d Both 2.00 7.720281 53.724342 4 U-d Both 2.00 4.970264 10.115256 4 U-d Both 2.00 4.563789 14.833731 4 U-d Both 2.00 3.887512 -12.209892 4 U-d Both 2.00 3.811963 -16.190291 Deleted DRIVER restart files NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 12.0 590 Br 1.15 112 12.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Smearing applied: 0.50D-01 (hartree) Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -2791.80667338 Renormalizing density from 57.00 to 56 Non-variational initial energy ------------------------------ Total energy = -2735.584153 1-e energy = -4159.804257 2-e energy = 1265.897690 HOMO = -0.716555 LUMO = -0.301284 Time after variat. SCF: 8.8 Time prior to 1st pass: 8.8 sigma= 0.50D-01 eFermi= -0.34936 T*S= -7.02E-02 nel(1)= 29.00 nel(2)= 27.00 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62238576 Stack Space remaining (MW): 62.26 62257916 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -2766.3644123455 -2.92D+03 1.61D-02 3.45D+00 11.4 4.55D-02 3.43D+00 sigma= 0.50D-01 eFermi= -0.32249 T*S= -1.37E-02 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 2 -2765.3747392075 9.90D-01 9.59D-03 2.07D+00 13.9 4.77D-02 1.79D+00 sigma= 0.50D-01 eFermi= -0.37951 T*S= -3.90E-02 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 3 -2766.2886331041 -9.14D-01 5.21D-03 6.13D-01 16.1 2.12D-02 5.67D-01 sigma= 0.50D-01 eFermi= -0.36457 T*S= -3.00E-02 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 4 -2766.6382079451 -3.50D-01 5.56D-03 9.62D-03 18.5 1.42D-02 9.54D-03 sigma= 0.50D-01 eFermi= -0.36130 T*S= -2.08E-02 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 5 -2766.6471472452 -8.94D-03 8.33D-04 1.40D-03 21.0 1.95D-03 1.29D-03 sigma= 0.50D-01 eFermi= -0.36116 T*S= -1.45E-02 nel(1)= 29.00 nel(2)= 27.00 Resetting Diis d= 0,ls=0.0,diis 6 -2766.6533745553 -6.23D-03 6.21D-04 3.60D-04 23.2 4.86D-03 7.97D-04 sigma= 0.50D-01 eFermi= -0.36046 T*S= -1.00E-02 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 7 -2766.6576523791 -4.28D-03 2.97D-04 2.50D-04 25.8 2.38D-03 4.22D-04 sigma= 0.50D-01 eFermi= -0.35947 T*S= -8.23E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 8 -2766.6615302003 -3.88D-03 1.46D-04 1.08D-04 28.3 5.99D-04 2.09D-04 sigma= 0.50D-01 eFermi= -0.35861 T*S= -6.80E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 9 -2766.6622181585 -6.88D-04 1.80D-04 5.08D-05 30.8 9.62D-04 7.98D-05 sigma= 0.50D-01 eFermi= -0.35848 T*S= -7.23E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 10 -2766.6642209108 -2.00D-03 1.08D-04 5.93D-06 33.3 1.66D-04 1.03D-05 sigma= 0.50D-01 eFermi= -0.35843 T*S= -7.12E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 11 -2766.6637006512 5.20D-04 3.82D-05 1.28D-06 35.8 1.39D-04 2.25D-06 sigma= 0.50D-01 eFermi= -0.35833 T*S= -7.01E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 12 -2766.6636917199 8.93D-06 2.26D-05 2.99D-07 38.5 9.36D-05 4.29D-07 sigma= 0.50D-01 eFermi= -0.35831 T*S= -7.03E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 13 -2766.6638306238 -1.39D-04 2.25D-05 6.61D-08 40.9 2.63D-05 8.04D-08 sigma= 0.50D-01 eFermi= -0.35831 T*S= -7.03E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 14 -2766.6638051796 2.54D-05 3.34D-06 6.56D-09 43.4 4.50D-06 6.32D-09 sigma= 0.50D-01 eFermi= -0.35831 T*S= -7.02E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 15 -2766.6638025834 2.60D-06 7.63D-07 1.96D-09 45.8 2.62D-06 2.22D-09 sigma= 0.50D-01 eFermi= -0.35831 T*S= -7.02E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 16 -2766.6638070216 -4.44D-06 1.92D-07 4.99D-11 48.3 5.49D-07 5.81D-11 sigma= 0.50D-01 eFermi= -0.35831 T*S= -7.02E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 17 -2766.6638085001 -1.48D-06 3.43D-08 1.89D-12 50.5 1.09D-07 2.85D-12 sigma= 0.50D-01 eFermi= -0.35831 T*S= -7.02E-03 nel(1)= 29.00 nel(2)= 27.00 d= 0,ls=0.0,diis 18 -2766.6638082475 2.53D-07 1.26D-08 2.45D-13 53.0 2.29D-08 2.29D-13 Total DFT energy = -2766.663808247542 One electron energy = -4220.412932051576 Coulomb energy = 1402.496896703704 Exchange-Corr. energy = -107.063164886680 Nuclear repulsion energy = 158.322414364722 Numeric. integr. density = 55.999999844450 Total iterative time = 44.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856751D+02 MO Center= 1.8D+00, -5.6D-15, -5.7D-15, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001039 2 Br s 62 0.025768 2 Br s Vector 2 Occ=1.000000D+00 E=-6.363019D+01 MO Center= 1.8D+00, -6.4D-12, -6.5D-12, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949759 2 Br s 62 -0.097282 2 Br s 65 -0.050795 2 Br s 85 0.049162 2 Br dxx 88 0.049060 2 Br dyy 90 0.049060 2 Br dzz 63 -0.047470 2 Br s 64 -0.031419 2 Br s 91 0.025955 2 Br dxx 94 0.025949 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.745774D+01 MO Center= 1.8D+00, -6.1D-13, -6.2D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000532 2 Br px Vector 4 Occ=1.000000D+00 E=-5.745135D+01 MO Center= 1.8D+00, -1.9D-13, -1.9D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716995 2 Br py 69 -0.697665 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.745127D+01 MO Center= 1.8D+00, 6.3D-12, 6.4D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716994 2 Br pz 68 0.697665 2 Br py Vector 6 Occ=1.000000D+00 E=-9.287185D+00 MO Center= 1.8D+00, -1.1D-10, -1.1D-10, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.940852 2 Br s 64 0.063656 2 Br s Vector 7 Occ=1.000000D+00 E=-7.118625D+00 MO Center= 1.8D+00, -4.6D-11, -4.7D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.025009 2 Br px 73 0.095307 2 Br px 112 -0.035905 2 Br fxyy 114 -0.035906 2 Br fxzz 109 -0.033433 2 Br fxxx 119 -0.027206 2 Br fxxx 76 0.026093 2 Br px 122 -0.025113 2 Br fxyy 124 -0.025112 2 Br fxzz Vector 8 Occ=1.000000D+00 E=-7.098832D+00 MO Center= 1.8D+00, -3.5D-11, -3.6D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727157 2 Br py 72 -0.707554 2 Br pz 74 0.053258 2 Br py 75 -0.051822 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.098263D+00 MO Center= 1.8D+00, 7.0D-11, 7.2D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727526 2 Br pz 71 0.707913 2 Br py 75 0.053879 2 Br pz 74 0.052426 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968253D+00 MO Center= -7.7D-01, -7.2D-11, -7.4D-11, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004724 1 Pb s 2 0.962041 1 Pb s 4 -0.407926 1 Pb s 1 -0.295674 1 Pb s 6 -0.180596 1 Pb s 5 -0.048521 1 Pb s 34 0.043443 1 Pb dxx 37 0.043484 1 Pb dyy 39 0.043496 1 Pb dzz 28 0.040710 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.768850D+00 MO Center= -7.7D-01, -4.8D-11, -5.2D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801710 1 Pb py 12 -0.780093 1 Pb pz 8 -0.201285 1 Pb py 9 0.195857 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.768692D+00 MO Center= -7.7D-01, -3.0D-11, -2.8D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118087 1 Pb px 7 -0.280904 1 Pb px 6 -0.043224 1 Pb s 13 0.037962 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.757256D+00 MO Center= -7.7D-01, 4.8D-12, 4.8D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802730 1 Pb pz 11 0.781086 1 Pb py 9 -0.201695 1 Pb pz 8 -0.196257 1 Pb py 15 0.030381 1 Pb pz 14 0.029561 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.148494D+00 MO Center= 1.8D+00, 5.9D-13, 6.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.968798 2 Br dxx 88 -0.484998 2 Br dyy 90 -0.484126 2 Br dzz 91 0.077769 2 Br dxx 94 -0.040625 2 Br dyy 96 -0.040562 2 Br dzz 89 0.031906 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.143453D+00 MO Center= 1.8D+00, -1.1D-11, -1.1D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203663 2 Br dxy 87 -1.171212 2 Br dxz 92 0.095749 2 Br dxy 93 -0.093168 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.142808D+00 MO Center= 1.8D+00, 2.7D-11, 2.8D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203658 2 Br dxz 86 1.171208 2 Br dxy 93 0.095801 2 Br dxz 92 0.093218 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.127615D+00 MO Center= 1.8D+00, 2.9D-11, 3.0D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840222 2 Br dyy 90 -0.840221 2 Br dzz 94 0.064560 2 Br dyy 96 -0.064560 2 Br dzz 89 0.046018 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.127606D+00 MO Center= 1.8D+00, 2.9D-11, 3.0D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680140 2 Br dyz 95 0.129094 2 Br dyz 90 0.032171 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.226287D+00 MO Center= -6.3D-01, 2.6D-10, 2.7D-10, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.839416 1 Pb dxx 25 -0.426064 1 Pb dyy 27 -0.415424 1 Pb dzz 26 0.389230 1 Pb dyz 28 0.160163 1 Pb dxx 63 0.137325 2 Br s 64 0.075669 2 Br s 31 -0.071092 1 Pb dyy 33 -0.069429 1 Pb dzz 32 0.060839 1 Pb dyz Vector 20 Occ=1.000000D+00 E=-1.216309D+00 MO Center= -7.7D-01, -6.2D-11, -6.4D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.127331 1 Pb dxy 24 -1.096933 1 Pb dxz 29 0.188296 1 Pb dxy 30 -0.183219 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.208948D+00 MO Center= -7.7D-01, -1.2D-10, -1.2D-10, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.117708 1 Pb dxz 23 1.087569 1 Pb dxy 30 0.201717 1 Pb dxz 29 0.196278 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.207924D+00 MO Center= -7.7D-01, -1.8D-11, -1.8D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782339 1 Pb dyy 27 -0.782340 1 Pb dzz 31 0.136927 1 Pb dyy 33 -0.136924 1 Pb dzz 26 0.042775 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206179D+00 MO Center= -7.6D-01, 3.1D-11, 3.2D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.518480 1 Pb dyz 32 0.262262 1 Pb dyz 22 -0.202847 1 Pb dxx 27 0.132378 1 Pb dzz 25 0.090866 1 Pb dyy 6 -0.085075 1 Pb s 63 -0.038408 2 Br s 5 0.037084 1 Pb s 28 -0.034674 1 Pb dxx 33 0.033675 1 Pb dzz Vector 24 Occ=1.000000D+00 E=-1.107197D+00 MO Center= 1.5D+00, -7.7D-10, -7.9D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.567191 2 Br s 64 0.337275 2 Br s 22 -0.244735 1 Pb dxx 25 0.126526 1 Pb dyy 27 0.126508 1 Pb dzz 97 0.096262 2 Br dxx 3 -0.090854 1 Pb s 5 0.085200 1 Pb s 6 0.079821 1 Pb s 100 0.066827 2 Br dyy Vector 25 Occ=1.000000D+00 E=-8.205130D-01 MO Center= -2.5D-01, -1.9D-10, -2.0D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.872648 1 Pb s 3 -0.631054 1 Pb s 5 0.588073 1 Pb s 2 0.410813 1 Pb s 4 -0.316328 1 Pb s 73 -0.165293 2 Br px 34 -0.138641 1 Pb dxx 37 -0.133684 1 Pb dyy 63 -0.133960 2 Br s 39 -0.133158 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-6.350561D-01 MO Center= 9.2D-01, -1.4D-08, -1.5D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.610383 1 Pb s 73 0.450358 2 Br px 76 0.299498 2 Br px 3 -0.279966 1 Pb s 5 0.242584 1 Pb s 10 0.200114 1 Pb px 2 0.184072 1 Pb s 4 -0.167343 1 Pb s 13 -0.144608 1 Pb px 79 0.143962 2 Br px Vector 27 Occ=1.000000D+00 E=-6.065230D-01 MO Center= 1.6D+00, 1.3D-08, 1.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.305060 2 Br pz 74 0.296836 2 Br py 78 0.250760 2 Br pz 77 0.243998 2 Br py 81 0.140892 2 Br pz 80 0.137092 2 Br py 121 0.075292 2 Br fxxz 120 0.073260 2 Br fxxy 24 -0.069664 1 Pb dxz 23 -0.067785 1 Pb dxy Vector 28 Occ=1.000000D+00 E=-6.042669D-01 MO Center= 1.7D+00, -3.6D-10, -3.7D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.305525 2 Br py 75 -0.297284 2 Br pz 77 0.251414 2 Br py 78 -0.244635 2 Br pz 80 0.149676 2 Br py 81 -0.145639 2 Br pz 120 0.077720 2 Br fxxy 121 -0.075625 2 Br fxxz 23 -0.072346 1 Pb dxy 24 0.070396 1 Pb dxz Vector 29 Occ=9.769327D-01 E=-4.288111D-01 MO Center= -6.4D-01, 1.0D-09, 1.1D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.426881 1 Pb pz 17 0.415371 1 Pb py 12 -0.333337 1 Pb pz 11 -0.324350 1 Pb py 15 0.234797 1 Pb pz 14 0.228469 1 Pb py 75 -0.113212 2 Br pz 74 -0.110162 2 Br py 21 0.097827 1 Pb pz 20 0.095191 1 Pb py Vector 30 Occ=2.302481D-02 E=-2.877752D-01 MO Center= -6.7D-01, 3.0D-10, 3.3D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.361411 1 Pb py 18 -0.351670 1 Pb pz 11 -0.302454 1 Pb py 12 0.294299 1 Pb pz 20 0.186583 1 Pb py 21 -0.181548 1 Pb pz 14 0.169172 1 Pb py 15 -0.164609 1 Pb pz 74 -0.109364 2 Br py 75 0.106412 2 Br pz Vector 31 Occ=4.254285D-05 E=-2.193744D-01 MO Center= -6.1D-01, 2.1D-09, 2.2D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.520544 1 Pb px 19 0.462392 1 Pb px 10 -0.388510 1 Pb px 73 0.311685 2 Br px 5 0.302962 1 Pb s 79 0.253929 2 Br px 13 0.224578 1 Pb px 64 -0.162132 2 Br s 63 -0.152871 2 Br s 3 -0.132508 1 Pb s Vector 32 Occ=0.000000D+00 E=-1.237332D-01 MO Center= 3.2D-01, -1.3D-08, -1.3D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.606253 2 Br s 6 3.095239 1 Pb s 5 -1.965352 1 Pb s 34 -1.140507 1 Pb dxx 37 -1.001548 1 Pb dyy 39 -1.002016 1 Pb dzz 19 -0.768147 1 Pb px 106 -0.707320 2 Br dyy 108 -0.708466 2 Br dzz 65 0.654029 2 Br s Vector 33 Occ=0.000000D+00 E=-8.241163D-02 MO Center= 2.8D+00, -9.7D-08, -1.0D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.883419 1 Pb s 82 -1.387067 2 Br px 5 -1.173360 1 Pb s 34 -0.923530 1 Pb dxx 37 -0.631451 1 Pb dyy 39 -0.631487 1 Pb dzz 19 -0.509149 1 Pb px 66 -0.444158 2 Br s 103 0.373482 2 Br dxx 65 0.353993 2 Br s Vector 34 Occ=0.000000D+00 E=-8.061840D-02 MO Center= 1.7D+00, -3.2D-09, -3.0D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.917894 2 Br py 84 -0.893113 2 Br pz 80 -0.589790 2 Br py 81 0.573854 2 Br pz 74 -0.457687 2 Br py 75 0.445314 2 Br pz 17 -0.424640 1 Pb py 18 0.413127 1 Pb pz 127 0.244598 2 Br fyzz 125 0.243231 2 Br fyyy Vector 35 Occ=0.000000D+00 E=-7.565791D-02 MO Center= 2.0D+00, 9.9D-08, 1.0D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.010618 2 Br pz 83 0.983292 2 Br py 81 -0.626007 2 Br pz 80 -0.609094 2 Br py 75 -0.515992 2 Br pz 74 -0.502057 2 Br py 128 0.266193 2 Br fzzz 126 0.264682 2 Br fyyz 125 0.259047 2 Br fyyy 127 0.257406 2 Br fyzz Vector 36 Occ=0.000000D+00 E=-6.101366D-02 MO Center= -1.2D+00, -8.2D-09, -8.4D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.979632 1 Pb px 6 -1.220740 1 Pb s 79 1.103568 2 Br px 34 0.920955 1 Pb dxx 5 0.811263 1 Pb s 16 -0.809009 1 Pb px 103 -0.784028 2 Br dxx 37 0.475742 1 Pb dyy 39 0.475579 1 Pb dzz 73 0.414403 2 Br px Vector 37 Occ=0.000000D+00 E=-4.189348D-02 MO Center= -7.5D-01, 2.5D-10, 2.8D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.431246 1 Pb py 21 -1.392221 1 Pb pz 17 -1.181701 1 Pb py 18 1.149472 1 Pb pz 83 -0.733313 2 Br py 84 0.713321 2 Br pz 56 0.306458 1 Pb fyyy 58 0.298442 1 Pb fyzz 59 -0.298310 1 Pb fzzz 51 0.292512 1 Pb fxxy Vector 38 Occ=0.000000D+00 E=-2.949954D-02 MO Center= -1.0D+00, 5.9D-09, 6.0D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.327793 1 Pb pz 20 1.291589 1 Pb py 18 -1.049464 1 Pb pz 17 -1.020858 1 Pb py 84 -0.584932 2 Br pz 83 -0.568978 2 Br py 36 -0.334934 1 Pb dxz 35 -0.325817 1 Pb dxy 105 0.322192 2 Br dxz 104 0.313405 2 Br dxy Vector 39 Occ=0.000000D+00 E=-1.878607D-02 MO Center= 6.2D-01, 1.0D-08, 1.0D-08, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.548659 1 Pb dyy 39 -0.548685 1 Pb dzz 106 0.518616 2 Br dyy 108 -0.518639 2 Br dzz 25 -0.155400 1 Pb dyy 27 0.155403 1 Pb dzz 94 0.075290 2 Br dyy 96 -0.075294 2 Br dzz 122 -0.074613 2 Br fxyy 124 0.074602 2 Br fxzz Vector 40 Occ=0.000000D+00 E=-1.851863D-02 MO Center= 6.5D-01, 2.2D-08, 2.2D-08, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.073503 1 Pb dyz 107 1.054961 2 Br dyz 6 0.333021 1 Pb s 26 -0.300187 1 Pb dyz 54 0.157357 1 Pb fxyz 123 -0.153749 2 Br fxyz 95 0.152724 2 Br dyz 65 0.141855 2 Br s 89 -0.130208 2 Br dyz 5 -0.117170 1 Pb s Vector 41 Occ=0.000000D+00 E= 2.406755D-03 MO Center= 7.1D-01, -9.3D-09, -9.6D-09, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.840976 1 Pb pz 17 0.819577 1 Pb py 21 -0.729224 1 Pb pz 20 -0.710463 1 Pb py 105 0.631168 2 Br dxz 104 0.615472 2 Br dxy 36 -0.594455 1 Pb dxz 35 -0.579572 1 Pb dxy 84 0.246225 2 Br pz 83 0.239892 2 Br py Vector 42 Occ=0.000000D+00 E= 2.782571D-03 MO Center= 7.8D-01, -8.3D-09, -8.6D-09, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.710674 1 Pb py 104 0.708636 2 Br dxy 18 -0.693112 1 Pb pz 105 -0.690698 2 Br dxz 35 -0.606608 1 Pb dxy 36 0.591338 1 Pb dxz 20 -0.514046 1 Pb py 21 0.501585 1 Pb pz 23 0.241901 1 Pb dxy 24 -0.235812 1 Pb dxz Vector 43 Occ=0.000000D+00 E= 6.464922D-02 MO Center= 5.7D-01, 1.9D-09, 2.0D-09, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.953850 2 Br s 66 2.994340 2 Br s 6 -2.486990 1 Pb s 106 -1.890208 2 Br dyy 108 -1.890168 2 Br dzz 100 -1.200310 2 Br dyy 102 -1.200330 2 Br dzz 16 -1.189412 1 Pb px 64 -1.194091 2 Br s 97 -1.045346 2 Br dxx Vector 44 Occ=0.000000D+00 E= 6.692691D-02 MO Center= 3.3D-01, 7.8D-10, 8.1D-10, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.797798 1 Pb dyy 39 -0.797792 1 Pb dzz 106 -0.622422 2 Br dyy 108 0.622256 2 Br dzz 25 -0.165772 1 Pb dyy 27 0.165774 1 Pb dzz 53 -0.107036 1 Pb fxyy 55 0.107029 1 Pb fxzz 31 -0.079967 1 Pb dyy 33 0.079956 1 Pb dzz Vector 45 Occ=0.000000D+00 E= 6.852460D-02 MO Center= 3.0D-01, 2.1D-09, 2.1D-09, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.600786 1 Pb dyz 6 -1.413173 1 Pb s 107 -1.218112 2 Br dyz 66 -0.584742 2 Br s 39 0.538062 1 Pb dzz 5 0.533542 1 Pb s 37 0.494438 1 Pb dyy 26 -0.321845 1 Pb dyz 79 -0.307035 2 Br px 34 0.268690 1 Pb dxx Vector 46 Occ=0.000000D+00 E= 8.984191D-02 MO Center= 4.1D-01, 4.7D-09, 4.8D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.250679 1 Pb s 5 -4.478441 1 Pb s 37 -3.936378 1 Pb dyy 39 -3.929525 1 Pb dzz 66 3.938154 2 Br s 34 -2.765551 1 Pb dxx 82 -1.477109 2 Br px 79 1.295688 2 Br px 106 -1.287242 2 Br dyy 108 -1.291818 2 Br dzz Vector 47 Occ=0.000000D+00 E= 1.280335D-01 MO Center= 2.4D+00, -1.6D-08, -1.6D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.372854 1 Pb s 65 3.160262 2 Br s 66 3.004363 2 Br s 103 -2.537546 2 Br dxx 5 -2.364462 1 Pb s 34 -1.868148 1 Pb dxx 73 -1.865498 2 Br px 37 -1.849745 1 Pb dyy 39 -1.849327 1 Pb dzz 16 1.621938 1 Pb px Vector 48 Occ=0.000000D+00 E= 1.435213D-01 MO Center= 1.3D+00, 9.4D-10, 9.8D-10, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.458911 2 Br pz 75 1.417530 2 Br pz 80 1.419504 2 Br py 74 1.379237 2 Br py 36 1.257513 1 Pb dxz 35 1.223568 1 Pb dxy 121 -1.048872 2 Br fxxz 120 -1.020543 2 Br fxxy 105 1.012012 2 Br dxz 104 0.984695 2 Br dxy Vector 49 Occ=0.000000D+00 E= 1.446567D-01 MO Center= 1.3D+00, 2.3D-09, 2.9D-09, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.586624 2 Br py 81 -1.543801 2 Br pz 74 1.510371 2 Br py 75 -1.469612 2 Br pz 35 1.207477 1 Pb dxy 36 -1.174870 1 Pb dxz 120 -1.113876 2 Br fxxy 121 1.083812 2 Br fxxz 83 -0.969960 2 Br py 125 -0.965480 2 Br fyyy Vector 50 Occ=0.000000D+00 E= 1.722491D-01 MO Center= -1.5D-01, -4.4D-10, -4.6D-10, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.565374 1 Pb s 34 -4.440785 1 Pb dxx 5 -3.022317 1 Pb s 37 -2.035836 1 Pb dyy 39 -2.035854 1 Pb dzz 73 1.569950 2 Br px 119 -1.314467 2 Br fxxx 103 1.155729 2 Br dxx 16 -1.115740 1 Pb px 122 -1.065911 2 Br fxyy Vector 51 Occ=0.000000D+00 E= 1.895361D-01 MO Center= 5.1D-01, -3.3D-09, -3.4D-09, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.642835 2 Br py 81 -2.571556 2 Br pz 74 1.757125 2 Br py 75 -1.709739 2 Br pz 35 -1.561769 1 Pb dxy 36 1.519654 1 Pb dxz 125 -1.280959 2 Br fyyy 127 -1.272314 2 Br fyzz 128 1.246654 2 Br fzzz 126 1.237272 2 Br fyyz Vector 52 Occ=0.000000D+00 E= 1.937266D-01 MO Center= 6.2D-01, 8.0D-09, 8.2D-09, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.685144 2 Br pz 80 2.612733 2 Br py 75 1.803305 2 Br pz 74 1.754671 2 Br py 36 -1.466046 1 Pb dxz 35 -1.426506 1 Pb dxy 126 -1.312555 2 Br fyyz 128 -1.304463 2 Br fzzz 127 -1.277842 2 Br fyzz 125 -1.269056 2 Br fyyy Vector 53 Occ=0.000000D+00 E= 2.776185D-01 MO Center= 5.5D-01, -1.6D-09, -1.6D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.138899 2 Br px 34 5.224224 1 Pb dxx 103 -5.102862 2 Br dxx 16 4.443199 1 Pb px 5 3.244701 1 Pb s 6 -2.833399 1 Pb s 65 -2.294979 2 Br s 37 2.179151 1 Pb dyy 39 2.178942 1 Pb dzz 122 -1.739189 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.529647D-01 MO Center= 7.7D-02, 5.9D-10, 6.0D-10, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.198496 1 Pb pz 17 2.140270 1 Pb py 52 -1.486948 1 Pb fxxz 51 -1.447621 1 Pb fxxy 21 -0.977561 1 Pb pz 20 -0.951684 1 Pb py 105 -0.913779 2 Br dxz 104 -0.889712 2 Br dxy 57 -0.845941 1 Pb fyyz 58 -0.827578 1 Pb fyzz Vector 55 Occ=0.000000D+00 E= 3.568929D-01 MO Center= 4.6D-01, 3.5D-11, -4.1D-11, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.756651 1 Pb py 18 -1.710405 1 Pb pz 51 -1.377999 1 Pb fxxy 52 1.341639 1 Pb fxxz 104 -1.160744 2 Br dxy 105 1.129988 2 Br dxz 98 0.903938 2 Br dxy 99 -0.879997 2 Br dxz 20 -0.860085 1 Pb py 21 0.837416 1 Pb pz Vector 56 Occ=0.000000D+00 E= 3.966371D-01 MO Center= 6.0D-01, 2.7D-09, 2.6D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.525910 2 Br px 16 7.914372 1 Pb px 65 -4.462220 2 Br s 34 3.994479 1 Pb dxx 103 -3.391524 2 Br dxx 6 2.474177 1 Pb s 73 2.166244 2 Br px 119 -1.862246 2 Br fxxx 122 -1.871248 2 Br fxyy 124 -1.870576 2 Br fxzz Vector 57 Occ=0.000000D+00 E= 4.015064D-01 MO Center= 6.5D-01, -8.0D-10, -8.1D-10, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.469141 1 Pb pz 17 2.404433 1 Pb py 105 1.601750 2 Br dxz 104 1.559586 2 Br dxy 59 -1.053122 1 Pb fzzz 56 -1.027273 1 Pb fyyy 57 -0.991747 1 Pb fyyz 99 -0.988038 2 Br dxz 58 -0.960585 1 Pb fyzz 98 -0.962018 2 Br dxy Vector 58 Occ=0.000000D+00 E= 4.040233D-01 MO Center= 2.8D-01, 2.3D-09, 2.6D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.780662 1 Pb py 18 -2.707481 1 Pb pz 104 1.434200 2 Br dxy 105 -1.396599 2 Br dxz 58 -1.200116 1 Pb fyzz 56 -1.183361 1 Pb fyyy 57 1.169850 1 Pb fyyz 59 1.151751 1 Pb fzzz 98 -0.865954 2 Br dxy 99 0.843262 2 Br dxz Vector 59 Occ=0.000000D+00 E= 4.165869D-01 MO Center= 2.3D-01, -3.1D-09, -3.1D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.769858 1 Pb fxyz 123 -1.765151 2 Br fxyz 107 -0.892028 2 Br dyz 101 0.744450 2 Br dyz 6 -0.735721 1 Pb s 44 0.443856 1 Pb fxyz 65 -0.378533 2 Br s 5 0.327702 1 Pb s 34 0.245826 1 Pb dxx 113 0.235761 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.209379D-01 MO Center= 3.2D-01, -1.6D-09, -1.6D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.346993 1 Pb fxyy 55 -1.347031 1 Pb fxzz 122 -0.886437 2 Br fxyy 124 0.886447 2 Br fxzz 106 -0.492519 2 Br dyy 108 0.492527 2 Br dzz 100 0.430687 2 Br dyy 102 -0.430669 2 Br dzz 43 0.219266 1 Pb fxyy 45 -0.219275 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.373411D-01 MO Center= 1.5D+00, -1.4D-09, -1.4D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.168983 2 Br dyz 107 -1.706591 2 Br dyz 54 -1.038246 1 Pb fxyz 123 0.358440 2 Br fxyz 65 -0.326465 2 Br s 89 -0.319788 2 Br dyz 6 -0.286921 1 Pb s 16 0.271460 1 Pb px 79 0.246461 2 Br px 34 0.219198 1 Pb dxx Vector 62 Occ=0.000000D+00 E= 4.378727D-01 MO Center= 1.5D+00, -3.0D-09, -3.0D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.063357 2 Br dyy 102 -1.063306 2 Br dzz 106 -0.828287 2 Br dyy 108 0.828311 2 Br dzz 53 -0.589670 1 Pb fxyy 55 0.589652 1 Pb fxzz 122 0.230774 2 Br fxyy 124 -0.230788 2 Br fxzz 88 -0.157686 2 Br dyy 90 0.157684 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.446620D-01 MO Center= -6.9D-01, 2.0D-09, 2.1D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.604648 1 Pb fyyz 58 -1.480363 1 Pb fyzz 59 -0.506549 1 Pb fzzz 56 0.464260 1 Pb fyyy 126 0.323616 2 Br fyyz 127 -0.299300 2 Br fyzz 47 0.262423 1 Pb fyyz 48 -0.242542 1 Pb fyzz 128 -0.092648 2 Br fzzz 125 0.084122 2 Br fyyy Vector 64 Occ=0.000000D+00 E= 4.594011D-01 MO Center= -6.7D-01, -4.9D-11, -4.4D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.547043 1 Pb fyzz 57 1.422489 1 Pb fyyz 56 -0.547222 1 Pb fyyy 59 -0.506542 1 Pb fzzz 127 0.363195 2 Br fyzz 126 0.336169 2 Br fyyz 48 0.256545 1 Pb fyzz 47 0.235876 1 Pb fyyz 99 0.100573 2 Br dxz 125 -0.100628 2 Br fyyy Vector 65 Occ=0.000000D+00 E= 4.994920D-01 MO Center= 8.4D-01, -3.4D-10, -3.2D-10, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.517488 1 Pb px 6 7.117626 1 Pb s 65 -6.243853 2 Br s 79 4.823738 2 Br px 103 -3.485334 2 Br dxx 73 -2.616509 2 Br px 34 1.884556 1 Pb dxx 53 -1.893663 1 Pb fxyy 55 -1.892656 1 Pb fxzz 97 1.727686 2 Br dxx Vector 66 Occ=0.000000D+00 E= 5.541933D-01 MO Center= 9.9D-01, -1.7D-09, -2.3D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.351623 2 Br fxxy 121 1.314991 2 Br fxxz 74 1.289662 2 Br py 75 -1.254696 2 Br pz 98 -1.141302 2 Br dxy 99 1.110370 2 Br dxz 104 0.963262 2 Br dxy 105 -0.937153 2 Br dxz 51 -0.690273 1 Pb fxxy 71 0.678478 2 Br py Vector 67 Occ=0.000000D+00 E= 5.580031D-01 MO Center= 1.0D+00, 1.9D-08, 2.0D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 -1.377748 2 Br fxxz 120 -1.340413 2 Br fxxy 75 1.321229 2 Br pz 74 1.285438 2 Br py 99 -1.143433 2 Br dxz 98 -1.112448 2 Br dxy 105 0.984493 2 Br dxz 104 0.957818 2 Br dxy 72 0.694871 2 Br pz 52 -0.680914 1 Pb fxxz Vector 68 Occ=0.000000D+00 E= 6.112087D-01 MO Center= 1.7D+00, 2.6D-09, 2.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.908758 2 Br fyyz 127 -1.759034 2 Br fyzz 128 -0.618363 2 Br fzzz 125 0.567962 2 Br fyyy 57 -0.311327 1 Pb fyyz 58 0.287521 1 Pb fyzz 116 -0.239437 2 Br fyyz 117 0.219728 2 Br fyzz 59 0.093255 1 Pb fzzz 118 0.089235 2 Br fzzz Vector 69 Occ=0.000000D+00 E= 6.118267D-01 MO Center= 1.7D+00, 2.6D-09, 2.7D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.877633 2 Br fyzz 126 1.727749 2 Br fyyz 125 -0.640389 2 Br fyyy 128 -0.590861 2 Br fzzz 58 -0.337666 1 Pb fyzz 57 -0.311465 1 Pb fyyz 117 -0.248092 2 Br fyzz 116 -0.228781 2 Br fyyz 56 0.106010 1 Pb fyyy 59 0.097086 1 Pb fzzz Vector 70 Occ=0.000000D+00 E= 6.750811D-01 MO Center= 2.0D+00, -3.8D-08, -3.9D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 22.715488 2 Br s 6 10.648986 1 Pb s 64 -7.439223 2 Br s 97 -6.493107 2 Br dxx 103 -6.086087 2 Br dxx 100 -5.868024 2 Br dyy 102 -5.867486 2 Br dzz 66 5.278019 2 Br s 106 -4.911582 2 Br dyy 108 -4.912173 2 Br dzz Vector 71 Occ=0.000000D+00 E= 6.891332D-01 MO Center= 1.2D+00, 7.5D-10, 7.7D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.968301 2 Br fxyz 54 2.128345 1 Pb fxyz 6 0.887655 1 Pb s 44 0.480832 1 Pb fxyz 38 0.439643 1 Pb dyz 107 -0.413214 2 Br dyz 113 -0.395806 2 Br fxyz 5 -0.350148 1 Pb s 37 -0.216533 1 Pb dyy 39 -0.204394 1 Pb dzz Vector 72 Occ=0.000000D+00 E= 6.898888D-01 MO Center= 1.2D+00, 4.4D-10, 4.5D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.977595 2 Br fxyy 124 -1.977643 2 Br fxzz 53 1.074131 1 Pb fxyy 55 -1.074203 1 Pb fxzz 43 0.245141 1 Pb fxyy 45 -0.245158 1 Pb fxzz 37 0.227170 1 Pb dyy 39 -0.226956 1 Pb dzz 106 -0.209400 2 Br dyy 108 0.209426 2 Br dzz Vector 73 Occ=0.000000D+00 E= 7.354622D-01 MO Center= 3.4D-01, -1.4D-08, -1.4D-08, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.931567 1 Pb s 5 -9.509241 1 Pb s 37 -5.672604 1 Pb dyy 39 -5.668159 1 Pb dzz 73 -4.638936 2 Br px 34 -3.787424 1 Pb dxx 119 3.463863 2 Br fxxx 65 2.631633 2 Br s 70 -2.385650 2 Br px 122 1.627845 2 Br fxyy Vector 74 Occ=0.000000D+00 E= 7.708754D-01 MO Center= 1.2D+00, -4.0D-10, 1.7D-09, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.057419 2 Br py 75 -6.868403 2 Br pz 71 3.725654 2 Br py 120 -3.647504 2 Br fxxy 72 -3.625871 2 Br pz 121 3.549810 2 Br fxxz 125 -3.513457 2 Br fyyy 127 -3.507313 2 Br fyzz 126 3.412868 2 Br fyyz 128 3.419534 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.727479D-01 MO Center= -7.5D-01, -7.2D-08, -7.6D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 35.290904 1 Pb s 5 -16.696259 1 Pb s 34 -13.022028 1 Pb dxx 37 -9.100757 1 Pb dyy 39 -9.091062 1 Pb dzz 65 8.179608 2 Br s 16 -5.603594 1 Pb px 79 -2.714522 2 Br px 33 -2.303227 1 Pb dzz 31 -2.287590 1 Pb dyy Vector 76 Occ=0.000000D+00 E= 7.747035D-01 MO Center= 1.1D+00, 1.1D-07, 1.2D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.864446 2 Br pz 74 6.680623 2 Br py 72 3.622302 2 Br pz 121 -3.584457 2 Br fxxz 71 3.525301 2 Br py 120 -3.488476 2 Br fxxy 126 -3.419972 2 Br fyyz 128 -3.414070 2 Br fzzz 125 -3.322475 2 Br fyyy 127 -3.328875 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.957424D-01 MO Center= -3.4D-01, 6.3D-09, 6.6D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.847345 1 Pb s 5 -10.574761 1 Pb s 37 -6.143468 1 Pb dyy 39 -6.105950 1 Pb dzz 65 -4.707477 2 Br s 79 4.023311 2 Br px 34 -3.890640 1 Pb dxx 16 3.722998 1 Pb px 73 3.556285 2 Br px 32 -2.237118 1 Pb dyz Vector 78 Occ=0.000000D+00 E= 8.009021D-01 MO Center= -8.0D-01, 3.9D-09, 4.0D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.510196 1 Pb dyy 33 -1.511090 1 Pb dzz 37 -0.950740 1 Pb dyy 39 0.945882 1 Pb dzz 25 -0.708256 1 Pb dyy 27 0.708291 1 Pb dzz 106 0.175110 2 Br dyy 108 -0.175047 2 Br dzz 32 0.081790 1 Pb dyz 102 0.076129 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.094252D-01 MO Center= -6.7D-02, -4.7D-09, -3.7D-09, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.119954 2 Br py 75 -3.034818 2 Br pz 35 -2.183241 1 Pb dxy 80 2.184625 2 Br py 36 2.123786 1 Pb dxz 81 -2.125060 2 Br pz 125 -2.038975 2 Br fyyy 127 -2.036855 2 Br fyzz 126 1.981122 2 Br fyyz 128 1.983424 2 Br fzzz Vector 80 Occ=0.000000D+00 E= 8.123879D-01 MO Center= -3.2D-02, -3.5D-08, -3.6D-08, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.422747 2 Br pz 74 3.329659 2 Br py 81 2.314188 2 Br pz 80 2.251209 2 Br py 36 -2.178037 1 Pb dxz 126 -2.181257 2 Br fyyz 128 -2.176286 2 Br fzzz 35 -2.118701 1 Pb dxy 125 -2.116934 2 Br fyyy 127 -2.122332 2 Br fyzz Vector 81 Occ=0.000000D+00 E= 8.129770D-01 MO Center= -2.3D-01, 2.6D-08, 2.6D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 38.781276 1 Pb s 5 -16.715296 1 Pb s 37 -9.544733 1 Pb dyy 39 -9.577419 1 Pb dzz 34 -7.495855 1 Pb dxx 79 5.134662 2 Br px 73 4.811582 2 Br px 16 3.390538 1 Pb px 122 -2.926409 2 Br fxyy 124 -2.928692 2 Br fxzz Vector 82 Occ=0.000000D+00 E= 8.637964D-01 MO Center= 1.0D+00, -3.5D-09, -3.6D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.586227 1 Pb s 5 -13.082795 1 Pb s 79 -9.996304 2 Br px 34 -9.935776 1 Pb dxx 37 -7.145817 1 Pb dyy 39 -7.150589 1 Pb dzz 16 -5.776785 1 Pb px 73 -5.624547 2 Br px 122 5.578504 2 Br fxyy 124 5.578422 2 Br fxzz Vector 83 Occ=0.000000D+00 E= 9.747854D-01 MO Center= 7.1D-01, -7.8D-10, -8.0D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.461173 2 Br fxxy 121 -2.394731 2 Br fxxz 29 -1.610762 1 Pb dxy 30 1.567280 1 Pb dxz 74 -1.372554 2 Br py 75 1.335493 2 Br pz 51 -0.813769 1 Pb fxxy 52 0.791814 1 Pb fxxz 23 0.717763 1 Pb dxy 71 -0.716170 2 Br py Vector 84 Occ=0.000000D+00 E= 9.759960D-01 MO Center= 7.6D-01, -5.3D-10, -5.5D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.496335 2 Br fxxz 120 2.428946 2 Br fxxy 30 -1.560908 1 Pb dxz 29 -1.518769 1 Pb dxy 75 -1.380367 2 Br pz 74 -1.343111 2 Br py 52 -0.874949 1 Pb fxxz 51 -0.851315 1 Pb fxxy 72 -0.720762 2 Br pz 24 0.699771 1 Pb dxz Vector 85 Occ=0.000000D+00 E= 1.294673D+00 MO Center= 5.5D-01, -6.7D-10, -6.8D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.066347 1 Pb s 65 -7.489557 2 Br s 5 -6.945517 1 Pb s 16 5.944199 1 Pb px 73 -4.997469 2 Br px 37 -3.966855 1 Pb dyy 39 -3.967017 1 Pb dzz 119 3.197221 2 Br fxxx 53 -2.999909 1 Pb fxyy 55 -2.999771 1 Pb fxzz Vector 86 Occ=0.000000D+00 E= 1.378018D+00 MO Center= -7.7D-01, 4.0D-10, -8.4D-10, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.008850 1 Pb py 15 -3.901613 1 Pb pz 51 -3.535939 1 Pb fxxy 52 3.441349 1 Pb fxxz 56 -3.418417 1 Pb fyyy 58 -3.433999 1 Pb fyzz 57 3.343452 1 Pb fyyz 59 3.326538 1 Pb fzzz 17 2.977036 1 Pb py 18 -2.897404 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.400982D+00 MO Center= -7.7D-01, 4.2D-06, 4.3D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.014995 1 Pb pz 14 3.907567 1 Pb py 52 -3.544808 1 Pb fxxz 51 -3.449963 1 Pb fxxy 57 -3.435994 1 Pb fyyz 59 -3.442986 1 Pb fzzz 56 -3.351058 1 Pb fyyy 58 -3.343472 1 Pb fyzz 18 2.992559 1 Pb pz 17 2.912485 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.401278D+00 MO Center= 1.6D+00, -4.2D-06, -4.3D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 57.660933 2 Br s 97 -17.860034 2 Br dxx 64 -17.469448 2 Br s 100 -16.924260 2 Br dyy 102 -16.924363 2 Br dzz 6 15.854630 1 Pb s 103 -8.184826 2 Br dxx 106 -7.511991 2 Br dyy 108 -7.511940 2 Br dzz 66 5.754470 2 Br s Vector 89 Occ=0.000000D+00 E= 1.568194D+00 MO Center= 2.7D-01, 4.8D-10, 4.7D-10, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 19.638121 2 Br s 64 -6.206559 2 Br s 100 -5.768697 2 Br dyy 102 -5.768478 2 Br dzz 16 5.435627 1 Pb px 50 -5.243509 1 Pb fxxx 97 -5.086295 2 Br dxx 53 -4.590121 1 Pb fxyy 55 -4.588427 1 Pb fxzz 13 4.422901 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.773147D+00 MO Center= 1.6D+00, 2.1D-08, 2.1D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.437923 2 Br dyz 101 -2.354607 2 Br dyz 113 -2.231033 2 Br fxyz 123 1.387818 2 Br fxyz 107 0.973051 2 Br dyz 44 0.918796 1 Pb fxyz 89 -0.710087 2 Br dyz 6 0.672302 1 Pb s 54 -0.304872 1 Pb fxyz 5 -0.197623 1 Pb s Vector 91 Occ=0.000000D+00 E= 1.773342D+00 MO Center= 1.6D+00, 2.3D-08, 2.4D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.225386 2 Br dyy 96 -1.225394 2 Br dzz 100 -1.183632 2 Br dyy 102 1.183611 2 Br dzz 112 -1.100251 2 Br fxyy 114 1.100262 2 Br fxzz 122 0.685061 2 Br fxyy 124 -0.685050 2 Br fxzz 106 0.488809 2 Br dyy 108 -0.488821 2 Br dzz Vector 92 Occ=0.000000D+00 E= 1.798416D+00 MO Center= 1.6D+00, -6.5D-08, -6.7D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.978865 2 Br dxy 92 1.919825 2 Br dxy 99 1.925631 2 Br dxz 74 1.893283 2 Br py 93 -1.868178 2 Br dxz 75 -1.842321 2 Br pz 71 1.079075 2 Br py 72 -1.050029 2 Br pz 104 1.000030 2 Br dxy 105 -0.973125 2 Br dxz Vector 93 Occ=0.000000D+00 E= 1.802610D+00 MO Center= 1.6D+00, -1.9D-07, -1.9D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -2.002433 2 Br dxz 98 -1.948555 2 Br dxy 93 1.933991 2 Br dxz 92 1.881955 2 Br dxy 75 1.757937 2 Br pz 74 1.710667 2 Br py 72 1.002450 2 Br pz 105 1.007143 2 Br dxz 71 0.975495 2 Br py 104 0.980047 2 Br dxy Vector 94 Occ=0.000000D+00 E= 1.804661D+00 MO Center= 1.6D+00, 1.2D-07, 1.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 4.539421 2 Br fxyz 123 -3.025464 2 Br fxyz 44 -1.592773 1 Pb fxyz 95 1.261697 2 Br dyz 101 -1.241797 2 Br dyz 6 -1.182127 1 Pb s 54 0.597724 1 Pb fxyz 107 0.523516 2 Br dyz 5 0.383911 1 Pb s 89 -0.364792 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.805304D+00 MO Center= 1.6D+00, -1.1D-08, -1.1D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.295626 2 Br fxyy 114 -2.295875 2 Br fxzz 122 -1.532766 2 Br fxyy 124 1.532763 2 Br fxzz 43 -0.781720 1 Pb fxyy 45 0.781574 1 Pb fxzz 94 0.618369 2 Br dyy 96 -0.618357 2 Br dzz 100 -0.608858 2 Br dyy 102 0.609047 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.812315D+00 MO Center= 1.6D+00, 5.0D-08, 5.1D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.411420 2 Br fyzz 116 2.209828 2 Br fyyz 127 -1.571008 2 Br fyzz 126 -1.439193 2 Br fyyz 115 -0.803912 2 Br fyyy 118 -0.736724 2 Br fzzz 48 0.574404 1 Pb fyzz 125 0.529571 2 Br fyyy 47 0.525390 1 Pb fyyz 128 0.485787 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.812585D+00 MO Center= 1.6D+00, 5.3D-08, 5.5D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.431337 2 Br fyyz 117 -2.229633 2 Br fyzz 126 -1.568589 2 Br fyyz 127 1.436128 2 Br fyzz 118 -0.793718 2 Br fzzz 115 0.725950 2 Br fyyy 47 0.576399 1 Pb fyyz 128 0.539395 2 Br fzzz 48 -0.529608 1 Pb fyzz 125 -0.495727 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.877976D+00 MO Center= -5.3D-01, 6.2D-10, 5.9D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.799981 1 Pb fyzz 47 1.655800 1 Pb fyyz 58 -1.107042 1 Pb fyzz 57 -1.025166 1 Pb fyyz 117 -0.816193 2 Br fyzz 116 -0.754761 2 Br fyyz 46 -0.646657 1 Pb fyyy 49 -0.599837 1 Pb fzzz 127 0.552697 2 Br fyzz 126 0.506662 2 Br fyyz Vector 99 Occ=0.000000D+00 E= 1.879331D+00 MO Center= -5.4D-01, 1.5D-09, 1.7D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.891507 1 Pb fyyz 48 -1.749306 1 Pb fyzz 57 -0.973220 1 Pb fyyz 58 0.888206 1 Pb fyzz 116 -0.740776 2 Br fyyz 117 0.679913 2 Br fyzz 126 0.618311 2 Br fyyz 127 -0.575794 2 Br fyzz 49 -0.561272 1 Pb fzzz 46 0.511996 1 Pb fyyy Vector 100 Occ=0.000000D+00 E= 1.898154D+00 MO Center= 1.9D+00, -1.6D-09, -1.6D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.685265 2 Br fxxy 111 -2.613059 2 Br fxxz 120 -2.389078 2 Br fxxy 121 2.324813 2 Br fxxz 115 -0.746839 2 Br fyyy 117 -0.734849 2 Br fyzz 104 0.728418 2 Br dxy 118 0.727092 2 Br fzzz 116 0.714016 2 Br fyyz 105 -0.708831 2 Br dxz Vector 101 Occ=0.000000D+00 E= 1.901226D+00 MO Center= 1.8D+00, -3.8D-09, -3.9D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.688980 2 Br fxxz 110 2.616646 2 Br fxxy 121 -2.413592 2 Br fxxz 120 -2.348692 2 Br fxxy 116 -0.755444 2 Br fyyz 118 -0.748170 2 Br fzzz 117 -0.735712 2 Br fyzz 115 -0.727871 2 Br fyyy 105 0.722399 2 Br dxz 104 0.702967 2 Br dxy Vector 102 Occ=0.000000D+00 E= 1.917834D+00 MO Center= 3.7D-01, 1.1D-09, 1.1D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.389166 1 Pb s 5 -18.630808 1 Pb s 34 -14.965166 1 Pb dxx 37 -13.177813 1 Pb dyy 39 -13.181752 1 Pb dzz 31 -5.555421 1 Pb dyy 33 -5.554140 1 Pb dzz 28 -5.500813 1 Pb dxx 4 -5.289500 1 Pb s 16 -4.827168 1 Pb px Vector 103 Occ=0.000000D+00 E= 1.930193D+00 MO Center= -2.8D-01, 2.4D-10, 2.5D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.948295 1 Pb fxyy 45 -1.948259 1 Pb fxzz 53 -1.327788 1 Pb fxyy 55 1.328159 1 Pb fxzz 112 1.321510 2 Br fxyy 114 -1.321902 2 Br fxzz 122 -1.210721 2 Br fxyy 124 1.210947 2 Br fxzz 37 -0.117162 1 Pb dyy 39 0.114462 1 Pb dzz Vector 104 Occ=0.000000D+00 E= 1.930925D+00 MO Center= 2.7D-02, 1.4D-09, 1.4D-09, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 39.380605 1 Pb s 5 -14.002131 1 Pb s 34 -11.042594 1 Pb dxx 37 -9.884627 1 Pb dyy 39 -9.879679 1 Pb dzz 31 -4.141784 1 Pb dyy 33 -4.143353 1 Pb dzz 28 -4.073548 1 Pb dxx 4 -3.897848 1 Pb s 16 -3.417670 1 Pb px Vector 105 Occ=0.000000D+00 E= 2.025647D+00 MO Center= -6.4D-01, 4.0D-10, -4.6D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.910421 1 Pb fxxy 42 -1.858869 1 Pb fxxz 51 -1.768303 1 Pb fxxy 52 1.720584 1 Pb fxxz 74 1.300509 2 Br py 75 -1.265357 2 Br pz 110 -0.899938 2 Br fxxy 111 0.875636 2 Br fxxz 71 0.738082 2 Br py 98 -0.738022 2 Br dxy Vector 106 Occ=0.000000D+00 E= 2.049653D+00 MO Center= -6.6D-01, 4.3D-08, 4.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.935975 1 Pb fxxz 41 1.883732 1 Pb fxxy 52 -1.744387 1 Pb fxxz 51 -1.697317 1 Pb fxxy 75 1.084440 2 Br pz 74 1.055257 2 Br py 111 -0.800920 2 Br fxxz 110 -0.779331 2 Br fxxy 121 0.768067 2 Br fxxz 120 0.747316 2 Br fxxy Vector 107 Occ=0.000000D+00 E= 2.094706D+00 MO Center= 1.2D+00, -1.5D-08, -1.5D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 53.548616 1 Pb s 5 -17.537525 1 Pb s 73 16.527782 2 Br px 37 -12.310733 1 Pb dyy 39 -12.310827 1 Pb dzz 65 -11.829121 2 Br s 34 -10.322806 1 Pb dxx 70 9.471075 2 Br px 122 -7.647083 2 Br fxyy 124 -7.646951 2 Br fxzz Vector 108 Occ=0.000000D+00 E= 2.113438D+00 MO Center= 1.9D+00, 3.3D-10, 3.4D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.223118 2 Br py 75 -18.697040 2 Br pz 71 11.007073 2 Br py 72 -10.705843 2 Br pz 77 -6.417046 2 Br py 78 6.241429 2 Br pz 120 -6.235355 2 Br fxxy 125 -6.119019 2 Br fyyy 127 -6.113504 2 Br fyzz 121 6.064718 2 Br fxxz Vector 109 Occ=0.000000D+00 E= 2.116645D+00 MO Center= 1.9D+00, -1.8D-08, -1.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.213904 2 Br pz 74 18.688062 2 Br py 72 11.002599 2 Br pz 71 10.701483 2 Br py 78 -6.417668 2 Br pz 77 -6.242032 2 Br py 121 -6.217533 2 Br fxxz 126 -6.130739 2 Br fyyz 128 -6.124698 2 Br fzzz 120 -6.047367 2 Br fxxy Vector 110 Occ=0.000000D+00 E= 2.116823D+00 MO Center= -1.0D-02, 8.9D-09, 9.5D-09, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 68.966154 1 Pb s 5 -21.612052 1 Pb s 37 -16.497399 1 Pb dyy 39 -16.497819 1 Pb dzz 34 -15.341220 1 Pb dxx 28 -8.108014 1 Pb dxx 4 -7.375296 1 Pb s 31 -7.060110 1 Pb dyy 33 -7.059910 1 Pb dzz 65 -3.428321 2 Br s Vector 111 Occ=0.000000D+00 E= 2.192246D+00 MO Center= -9.3D-02, -6.2D-09, -6.2D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.773704 1 Pb s 73 -12.961073 2 Br px 70 -7.372647 2 Br px 34 -6.932075 1 Pb dxx 5 -5.131313 1 Pb s 37 -4.707056 1 Pb dyy 39 -4.706965 1 Pb dzz 112 4.608512 2 Br fxyy 114 4.607597 2 Br fxzz 65 4.406560 2 Br s Vector 112 Occ=0.000000D+00 E= 2.269860D+00 MO Center= 1.5D+00, 7.3D-09, 7.3D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 45.538060 1 Pb s 65 -21.076960 2 Br s 73 -18.646676 2 Br px 5 -17.241725 1 Pb s 37 -11.215064 1 Pb dyy 39 -11.215192 1 Pb dzz 70 -10.656287 2 Br px 34 -10.290983 1 Pb dxx 119 8.511342 2 Br fxxx 100 6.599192 2 Br dyy Vector 113 Occ=0.000000D+00 E= 3.899510D+00 MO Center= -7.6D-01, 2.0D-12, 2.1D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.054593 1 Pb py 15 -5.891601 1 Pb pz 51 -3.296997 1 Pb fxxy 56 -3.280015 1 Pb fyyy 58 -3.286076 1 Pb fyzz 52 3.208238 1 Pb fxxz 57 3.198120 1 Pb fyyz 59 3.191544 1 Pb fzzz 41 -2.492750 1 Pb fxxy 46 -2.499539 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.935022D+00 MO Center= -7.6D-01, 1.1D-09, 1.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.040629 1 Pb pz 14 5.878026 1 Pb py 52 -3.296819 1 Pb fxxz 57 -3.263450 1 Pb fyyz 59 -3.272695 1 Pb fzzz 51 -3.208077 1 Pb fxxy 56 -3.184864 1 Pb fyyy 58 -3.174824 1 Pb fyzz 47 -2.505690 1 Pb fyyz 42 -2.479764 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.984125D+00 MO Center= -6.3D-01, -1.7D-09, -1.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.612936 1 Pb px 53 -5.206845 1 Pb fxyy 55 -5.206715 1 Pb fxzz 50 -5.124335 1 Pb fxxx 16 4.746298 1 Pb px 73 -4.740669 2 Br px 40 -3.584617 1 Pb fxxx 43 -3.520745 1 Pb fxyy 45 -3.521235 1 Pb fxzz 6 -2.580240 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.263933D+00 MO Center= 1.8D+00, -1.6D-10, 1.5D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.540320 2 Br py 75 -26.827585 2 Br pz 71 14.719027 2 Br py 72 -14.338105 2 Br pz 110 -9.958192 2 Br fxxy 115 -9.959661 2 Br fyyy 117 -9.958881 2 Br fyzz 111 9.700474 2 Br fxxz 116 9.701085 2 Br fyyz 118 9.701925 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.266027D+00 MO Center= 1.8D+00, 2.4D-08, 2.5D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.559259 2 Br pz 74 26.845983 2 Br py 72 14.730770 2 Br pz 71 14.349514 2 Br py 111 -9.962783 2 Br fxxz 116 -9.963669 2 Br fyyz 118 -9.963155 2 Br fzzz 110 -9.704935 2 Br fxxy 115 -9.705282 2 Br fyyy 117 -9.705843 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.292250D+00 MO Center= 1.4D+00, -4.1D-08, -4.2D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.123616 2 Br px 70 16.144371 2 Br px 109 -10.890572 2 Br fxxx 112 -10.781825 2 Br fxyy 114 -10.781831 2 Br fxzz 122 -7.918044 2 Br fxyy 124 -7.918016 2 Br fxzz 76 -7.096540 2 Br px 119 -7.125471 2 Br fxxx 6 -6.528140 1 Pb s Vector 119 Occ=0.000000D+00 E= 4.364241D+00 MO Center= 2.1D+00, 1.3D-08, 1.4D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 29.530863 2 Br px 70 15.889088 2 Br px 112 -10.460390 2 Br fxyy 114 -10.460459 2 Br fxzz 109 -10.405730 2 Br fxxx 119 -8.380300 2 Br fxxx 122 -7.919879 2 Br fxyy 124 -7.919821 2 Br fxzz 76 -7.206250 2 Br px 62 -4.973218 2 Br s Vector 120 Occ=0.000000D+00 E= 5.083570D+00 MO Center= -7.2D-01, 6.6D-10, 6.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 89.454779 1 Pb s 4 -29.919062 1 Pb s 37 -21.287405 1 Pb dyy 39 -21.287433 1 Pb dzz 34 -20.822427 1 Pb dxx 5 -19.027871 1 Pb s 3 13.413760 1 Pb s 31 -12.018463 1 Pb dyy 33 -12.018525 1 Pb dzz 28 -11.933105 1 Pb dxx Vector 121 Occ=0.000000D+00 E= 9.227781D+00 MO Center= 1.8D+00, 3.0D-10, 2.9D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.313672 2 Br s 65 41.144757 2 Br s 62 36.814775 2 Br s 64 -21.070530 2 Br s 97 -19.301333 2 Br dxx 100 -18.451631 2 Br dyy 102 -18.451632 2 Br dzz 94 -13.488828 2 Br dyy 96 -13.488830 2 Br dzz 91 -13.189264 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.524388D+01 MO Center= -7.6D-01, 1.0D-11, 1.0D-11, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.349594 1 Pb s 6 -41.030544 1 Pb s 5 30.352931 1 Pb s 3 -19.418960 1 Pb s 22 -16.316598 1 Pb dxx 25 -16.308636 1 Pb dyy 27 -16.308625 1 Pb dzz 37 9.733673 1 Pb dyy 39 9.733675 1 Pb dzz 34 9.541624 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901909D+01 MO Center= -7.7D-01, -8.3D-14, 1.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.184758 1 Pb py 15 -1.151817 1 Pb pz 8 -1.031554 1 Pb py 9 1.002873 1 Pb pz 41 -0.707163 1 Pb fxxy 46 -0.707591 1 Pb fyyy 48 -0.707378 1 Pb fyzz 42 0.687501 1 Pb fxxz 47 0.687692 1 Pb fyyz 49 0.687923 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902590D+01 MO Center= -7.7D-01, -4.5D-12, -4.7D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.186199 1 Pb pz 14 1.153221 1 Pb py 9 -1.031653 1 Pb pz 8 -1.002970 1 Pb py 42 -0.707798 1 Pb fxxz 47 -0.708385 1 Pb fyyz 49 -0.708228 1 Pb fzzz 41 -0.688120 1 Pb fxxy 46 -0.688534 1 Pb fyyy 48 -0.688703 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.906098D+01 MO Center= -7.7D-01, -4.7D-12, -4.7D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.753274 1 Pb px 6 -1.449175 1 Pb s 7 -1.440490 1 Pb px 40 -1.035174 1 Pb fxxx 43 -1.031924 1 Pb fxyy 45 -1.031932 1 Pb fxzz 53 -1.014754 1 Pb fxyy 55 -1.014750 1 Pb fxzz 50 -0.998966 1 Pb fxxx 16 0.937292 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.682908D+01 MO Center= -7.7D-01, 1.7D-12, 1.7D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.312874 1 Pb s 5 26.028084 1 Pb s 6 -15.856263 1 Pb s 22 -14.834491 1 Pb dxx 25 -14.830974 1 Pb dyy 27 -14.830972 1 Pb dzz 2 -14.188648 1 Pb s 3 -10.794761 1 Pb s 1 6.425153 1 Pb s 37 3.758494 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.847506D+01 MO Center= 1.8D+00, -7.9D-13, -7.9D-13, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.696770 2 Br s 85 -15.980531 2 Br dxx 88 -15.977326 2 Br dyy 90 -15.977327 2 Br dzz 61 15.345005 2 Br s 64 13.027473 2 Br s 63 5.401812 2 Br s 94 -4.142514 2 Br dyy 96 -4.142514 2 Br dzz 91 -4.120130 2 Br dxx Vector 128 Occ=0.000000D+00 E= 1.324144D+02 MO Center= -7.7D-01, 3.0D-14, 3.0D-14, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.351249 1 Pb s 5 11.165129 1 Pb s 2 -7.518157 1 Pb s 22 -6.407013 1 Pb dxx 25 -6.405754 1 Pb dyy 27 -6.405754 1 Pb dzz 6 -5.540381 1 Pb s 1 4.924797 1 Pb s 3 -4.092497 1 Pb s 37 1.312735 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856718D+02 MO Center= 1.8D+00, -5.5D-15, -5.6D-15, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001036 2 Br s 62 0.025695 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362840D+01 MO Center= 1.8D+00, -5.6D-12, -5.7D-12, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949837 2 Br s 62 -0.097093 2 Br s 65 -0.050749 2 Br s 85 0.049080 2 Br dxx 88 0.049013 2 Br dyy 90 0.049013 2 Br dzz 63 -0.047307 2 Br s 64 -0.031394 2 Br s 91 0.025934 2 Br dxx 94 0.025886 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.745133D+01 MO Center= 1.8D+00, -3.7D-13, -3.8D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000540 2 Br px Vector 4 Occ=1.000000D+00 E=-5.745034D+01 MO Center= 1.8D+00, -1.8D-13, -1.8D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716996 2 Br py 69 -0.697665 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.744989D+01 MO Center= 1.8D+00, 5.2D-12, 5.4D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716996 2 Br pz 68 0.697665 2 Br py Vector 6 Occ=1.000000D+00 E=-9.283185D+00 MO Center= 1.8D+00, -9.1D-11, -9.3D-11, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943086 2 Br s 64 0.059340 2 Br s 65 0.035587 2 Br s Vector 7 Occ=1.000000D+00 E=-7.106317D+00 MO Center= 1.8D+00, -5.0D-11, -5.2D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024252 2 Br px 73 0.093766 2 Br px 112 -0.034665 2 Br fxyy 114 -0.034669 2 Br fxzz 109 -0.033945 2 Br fxxx 76 0.026471 2 Br px 119 -0.025542 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.097486D+00 MO Center= 1.8D+00, -3.1D-11, -3.2D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726464 2 Br py 72 -0.706879 2 Br pz 74 0.051525 2 Br py 75 -0.050136 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.096168D+00 MO Center= 1.8D+00, 6.4D-11, 6.5D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726321 2 Br pz 71 0.706740 2 Br py 75 0.051171 2 Br pz 74 0.049791 2 Br py Vector 10 Occ=1.000000D+00 E=-5.966328D+00 MO Center= -7.7D-01, -6.5D-11, -6.7D-11, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.998516 1 Pb s 2 0.962035 1 Pb s 4 -0.419212 1 Pb s 1 -0.295834 1 Pb s 6 -0.179919 1 Pb s 5 -0.045387 1 Pb s 37 0.043115 1 Pb dyy 39 0.043121 1 Pb dzz 34 0.042120 1 Pb dxx 28 0.039586 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.769081D+00 MO Center= -7.7D-01, -3.8D-11, -4.0D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802941 1 Pb py 12 -0.781291 1 Pb pz 8 -0.201370 1 Pb py 9 0.195940 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.767625D+00 MO Center= -7.7D-01, -1.1D-11, -1.1D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.120366 1 Pb px 7 -0.281035 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.752983D+00 MO Center= -7.7D-01, 2.0D-11, 2.1D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804400 1 Pb pz 11 0.782711 1 Pb py 9 -0.201685 1 Pb pz 8 -0.196247 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.143135D+00 MO Center= 1.8D+00, 5.6D-12, 5.8D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.970864 2 Br dxx 88 -0.486333 2 Br dyy 90 -0.484700 2 Br dzz 91 0.062600 2 Br dxx 89 0.059737 2 Br dyz 94 -0.045964 2 Br dyy 96 -0.045837 2 Br dzz 65 0.044669 2 Br s Vector 15 Occ=1.000000D+00 E=-3.138471D+00 MO Center= 1.8D+00, -2.9D-12, -3.2D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206045 2 Br dxy 87 -1.173531 2 Br dxz 92 0.089133 2 Br dxy 93 -0.086730 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.137428D+00 MO Center= 1.8D+00, 2.7D-11, 2.8D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206112 2 Br dxz 86 1.173596 2 Br dxy 93 0.088953 2 Br dxz 92 0.086555 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.126711D+00 MO Center= 1.8D+00, 2.8D-11, 2.9D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840727 2 Br dyy 90 -0.840726 2 Br dzz 94 0.063247 2 Br dyy 96 -0.063247 2 Br dzz 89 0.046011 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.126690D+00 MO Center= 1.8D+00, 3.1D-11, 3.2D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680391 2 Br dyz 95 0.126409 2 Br dyz 90 0.040273 2 Br dzz 85 -0.034577 2 Br dxx Vector 19 Occ=1.000000D+00 E=-1.219240D+00 MO Center= -6.8D-01, -3.7D-10, -3.8D-10, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.826452 1 Pb dxx 26 0.574946 1 Pb dyz 25 -0.421855 1 Pb dyy 27 -0.406138 1 Pb dzz 28 0.149157 1 Pb dxx 6 -0.105298 1 Pb s 63 0.101563 2 Br s 32 0.089659 1 Pb dyz 73 -0.058559 2 Br px 5 0.055643 1 Pb s Vector 20 Occ=1.000000D+00 E=-1.212645D+00 MO Center= -7.6D-01, 4.6D-11, 4.8D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.133626 1 Pb dxy 24 -1.103060 1 Pb dxz 29 0.176874 1 Pb dxy 30 -0.172105 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.196802D+00 MO Center= -7.7D-01, 1.7D-11, 2.1D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794976 1 Pb dyy 27 -0.794975 1 Pb dzz 31 0.117046 1 Pb dyy 33 -0.117046 1 Pb dzz 26 0.043466 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.196446D+00 MO Center= -7.6D-01, 1.9D-10, 1.9D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138251 1 Pb dxz 23 1.107560 1 Pb dxy 30 0.169334 1 Pb dxz 29 0.164768 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.193882D+00 MO Center= -7.5D-01, -2.3D-11, -2.4D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.479869 1 Pb dyz 22 -0.320173 1 Pb dxx 32 0.217620 1 Pb dyz 27 0.178090 1 Pb dzz 25 0.137633 1 Pb dyy 63 -0.053029 2 Br s 28 -0.044697 1 Pb dxx 5 -0.042440 1 Pb s 3 0.033682 1 Pb s 73 0.031185 2 Br px Vector 24 Occ=1.000000D+00 E=-1.053990D+00 MO Center= 1.5D+00, -5.7D-10, -5.9D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.582712 2 Br s 64 0.263873 2 Br s 65 0.258693 2 Br s 22 -0.206150 1 Pb dxx 73 -0.116206 2 Br px 3 -0.104835 1 Pb s 5 0.104773 1 Pb s 27 0.104781 1 Pb dzz 25 0.103493 1 Pb dyy 6 0.078017 1 Pb s Vector 25 Occ=1.000000D+00 E=-7.373489D-01 MO Center= -3.0D-01, 3.7D-09, 3.7D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.138691 1 Pb s 3 -0.672896 1 Pb s 5 0.523098 1 Pb s 2 0.418520 1 Pb s 4 -0.288104 1 Pb s 37 -0.176382 1 Pb dyy 39 -0.176370 1 Pb dzz 34 -0.175276 1 Pb dxx 63 -0.142267 2 Br s 65 -0.124066 2 Br s Vector 26 Occ=9.929157D-01 E=-5.867129D-01 MO Center= 1.7D+00, -3.3D-10, -3.2D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.296743 2 Br py 75 -0.288742 2 Br pz 77 0.245095 2 Br py 78 -0.238487 2 Br pz 80 0.161358 2 Br py 81 -0.157007 2 Br pz 120 0.080184 2 Br fxxy 121 -0.078022 2 Br fxxz 23 -0.074111 1 Pb dxy 24 0.072113 1 Pb dxz Vector 27 Occ=9.898654D-01 E=-5.820590D-01 MO Center= 1.7D+00, 1.1D-08, 1.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.306438 2 Br pz 74 0.298176 2 Br py 78 0.244287 2 Br pz 77 0.237700 2 Br py 81 0.163316 2 Br pz 80 0.158913 2 Br py 121 0.074591 2 Br fxxz 120 0.072580 2 Br fxxy 24 -0.071303 1 Pb dxz 23 -0.069381 1 Pb dxy Vector 28 Occ=1.721885D-02 E=-4.252144D-01 MO Center= 7.4D-01, -1.6D-08, -1.7D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.574666 1 Pb s 73 0.331205 2 Br px 16 -0.288602 1 Pb px 76 0.255348 2 Br px 10 0.232703 1 Pb px 3 -0.227976 1 Pb s 79 0.187790 2 Br px 5 0.148759 1 Pb s 2 0.144685 1 Pb s 13 -0.124889 1 Pb px Vector 29 Occ=0.000000D+00 E=-2.830602D-01 MO Center= -7.3D-01, -2.6D-09, -2.7D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.504694 1 Pb py 18 -0.491085 1 Pb pz 11 -0.281924 1 Pb py 12 0.274323 1 Pb pz 20 0.188266 1 Pb py 21 -0.183190 1 Pb pz 14 0.158543 1 Pb py 15 -0.154268 1 Pb pz 74 -0.096346 2 Br py 75 0.093749 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.655153D-01 MO Center= -8.1D-01, -1.5D-08, -1.5D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.664264 1 Pb pz 17 0.646353 1 Pb py 12 -0.264436 1 Pb pz 11 -0.257305 1 Pb py 21 0.204460 1 Pb pz 20 0.198947 1 Pb py 15 0.172697 1 Pb pz 14 0.168041 1 Pb py 57 -0.161633 1 Pb fyyz 58 -0.159950 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.024664D-01 MO Center= -6.1D-01, -1.3D-08, -1.4D-08, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.033161 1 Pb s 16 0.742400 1 Pb px 19 0.481785 1 Pb px 79 0.347121 2 Br px 34 -0.332208 1 Pb dxx 10 -0.299752 1 Pb px 65 -0.280292 2 Br s 13 0.189914 1 Pb px 39 -0.188097 1 Pb dzz 37 -0.186827 1 Pb dyy Vector 32 Occ=0.000000D+00 E=-1.405936D-01 MO Center= 1.5D-01, 3.4D-08, 3.5D-08, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.177906 1 Pb s 66 -2.991168 2 Br s 39 -0.850184 1 Pb dzz 37 -0.842971 1 Pb dyy 5 -0.800411 1 Pb s 82 0.712000 2 Br px 106 0.638339 2 Br dyy 108 0.638115 2 Br dzz 34 -0.627262 1 Pb dxx 103 0.624343 2 Br dxx Vector 33 Occ=0.000000D+00 E=-8.353533D-02 MO Center= 3.0D+00, -5.7D-08, -5.9D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.293045 2 Br s 6 1.154658 1 Pb s 82 1.030751 2 Br px 79 -0.716524 2 Br px 73 -0.614920 2 Br px 5 -0.534534 1 Pb s 39 -0.455883 1 Pb dzz 37 -0.449803 1 Pb dyy 119 0.327910 2 Br fxxx 19 -0.317330 1 Pb px Vector 34 Occ=0.000000D+00 E=-7.852150D-02 MO Center= 1.9D+00, -2.9D-09, -2.9D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.957840 2 Br py 84 -0.932044 2 Br pz 80 -0.595077 2 Br py 81 0.579052 2 Br pz 74 -0.419289 2 Br py 75 0.407998 2 Br pz 125 0.224847 2 Br fyyy 127 0.224877 2 Br fyzz 17 -0.223576 1 Pb py 126 -0.218823 2 Br fyyz Vector 35 Occ=0.000000D+00 E=-7.574642D-02 MO Center= 2.0D+00, 6.0D-08, 6.2D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.989806 2 Br pz 83 0.963145 2 Br py 81 -0.571919 2 Br pz 80 -0.556513 2 Br py 75 -0.322337 2 Br pz 74 -0.313653 2 Br py 36 0.262636 1 Pb dxz 35 0.255558 1 Pb dxy 126 0.181373 2 Br fyyz 128 0.181859 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-4.770185D-02 MO Center= 1.6D-02, 4.1D-09, 4.3D-09, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.277361 1 Pb s 38 -1.401517 1 Pb dyz 5 -0.971715 1 Pb s 39 -0.744463 1 Pb dzz 37 -0.706071 1 Pb dyy 19 0.611099 1 Pb px 103 -0.536644 2 Br dxx 107 -0.537267 2 Br dyz 65 -0.440436 2 Br s 79 0.386119 2 Br px Vector 37 Occ=0.000000D+00 E=-4.701534D-02 MO Center= -1.0D-01, -1.5D-08, -1.6D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.813042 1 Pb dyy 39 -0.812963 1 Pb dzz 106 0.324503 2 Br dyy 108 -0.324495 2 Br dzz 31 -0.175232 1 Pb dyy 33 0.175235 1 Pb dzz 25 -0.137685 1 Pb dyy 27 0.137687 1 Pb dzz 94 0.050417 2 Br dyy 96 -0.050417 2 Br dzz Vector 38 Occ=0.000000D+00 E=-4.268892D-02 MO Center= -9.0D-01, 1.8D-08, 1.9D-08, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.043468 1 Pb py 21 -1.015350 1 Pb pz 17 -0.675404 1 Pb py 18 0.657204 1 Pb pz 35 -0.623088 1 Pb dxy 36 0.606300 1 Pb dxz 83 -0.486417 2 Br py 84 0.473309 2 Br pz 104 0.333770 2 Br dxy 105 -0.324777 2 Br dxz Vector 39 Occ=0.000000D+00 E=-3.943197D-02 MO Center= -1.0D+00, 6.7D-07, 6.8D-07, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.754837 1 Pb s 19 1.535168 1 Pb px 103 -0.842479 2 Br dxx 38 0.694988 1 Pb dyz 79 0.688901 2 Br px 65 -0.619894 2 Br s 107 0.364658 2 Br dyz 37 -0.349491 1 Pb dyy 39 -0.330492 1 Pb dzz 34 0.294151 1 Pb dxx Vector 40 Occ=0.000000D+00 E=-3.797874D-02 MO Center= -7.2D-01, -6.7D-07, -6.8D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.812316 1 Pb dxz 35 0.790426 1 Pb dxy 21 -0.737634 1 Pb pz 20 -0.717762 1 Pb py 105 -0.405184 2 Br dxz 104 -0.394266 2 Br dxy 18 0.377086 1 Pb pz 17 0.366928 1 Pb py 84 0.245123 2 Br pz 83 0.238521 2 Br py Vector 41 Occ=0.000000D+00 E= 1.166012D-03 MO Center= 5.1D-01, -6.7D-09, -7.0D-09, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.928429 1 Pb py 20 -0.931181 1 Pb py 18 -0.903406 1 Pb pz 21 0.906084 1 Pb pz 35 -0.698620 1 Pb dxy 36 0.679792 1 Pb dxz 104 0.537057 2 Br dxy 105 -0.522581 2 Br dxz 83 0.397869 2 Br py 84 -0.387145 2 Br pz Vector 42 Occ=0.000000D+00 E= 9.157707D-03 MO Center= 2.0D-01, 4.2D-09, 4.4D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.108613 1 Pb pz 20 1.078732 1 Pb py 18 -0.956491 1 Pb pz 17 -0.930711 1 Pb py 36 0.659098 1 Pb dxz 35 0.641331 1 Pb dxy 84 -0.487075 2 Br pz 83 -0.473946 2 Br py 105 -0.401411 2 Br dxz 104 -0.390593 2 Br dxy Vector 43 Occ=0.000000D+00 E= 3.116870D-02 MO Center= 3.5D-01, -8.8D-09, -9.0D-09, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.594981 1 Pb s 65 -2.837508 2 Br s 5 -2.299582 1 Pb s 39 -2.117467 1 Pb dzz 37 -2.102859 1 Pb dyy 16 1.443795 1 Pb px 107 0.913663 2 Br dyz 108 0.686211 2 Br dzz 19 -0.665280 1 Pb px 106 0.661240 2 Br dyy Vector 44 Occ=0.000000D+00 E= 4.214263D-02 MO Center= 1.0D+00, 4.3D-10, 4.4D-10, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.763161 2 Br dyy 108 -0.763170 2 Br dzz 37 -0.664403 1 Pb dyy 39 0.664412 1 Pb dzz 31 0.137759 1 Pb dyy 33 -0.137759 1 Pb dzz 53 0.116945 1 Pb fxyy 55 -0.116944 1 Pb fxzz 94 0.091692 2 Br dyy 96 -0.091693 2 Br dzz Vector 45 Occ=0.000000D+00 E= 4.777390D-02 MO Center= 5.8D-01, 3.7D-09, 3.8D-09, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.003194 1 Pb s 65 -2.300759 2 Br s 38 1.215830 1 Pb dyz 107 -1.213507 2 Br dyz 37 -1.067487 1 Pb dyy 39 -1.034252 1 Pb dzz 5 -0.981305 1 Pb s 16 0.931556 1 Pb px 66 -0.848187 2 Br s 106 0.722026 2 Br dyy Vector 46 Occ=0.000000D+00 E= 9.279377D-02 MO Center= 9.2D-01, -3.4D-09, -3.6D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.195729 1 Pb s 66 4.903800 2 Br s 5 -3.209652 1 Pb s 37 -2.761785 1 Pb dyy 39 -2.758376 1 Pb dzz 34 -2.086095 1 Pb dxx 106 -1.941552 2 Br dyy 108 -1.944677 2 Br dzz 65 1.621150 2 Br s 82 -1.587805 2 Br px Vector 47 Occ=0.000000D+00 E= 1.076536D-01 MO Center= 2.4D+00, -1.6D-07, -1.6D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.912295 1 Pb s 66 3.306027 2 Br s 103 -3.143942 2 Br dxx 65 2.728510 2 Br s 16 2.318484 1 Pb px 5 -2.050384 1 Pb s 37 -1.560354 1 Pb dyy 39 -1.558235 1 Pb dzz 34 -1.371731 1 Pb dxx 106 -1.267642 2 Br dyy Vector 48 Occ=0.000000D+00 E= 1.209995D-01 MO Center= 1.1D+00, 1.0D-07, 1.0D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.711499 1 Pb dxz 35 1.665338 1 Pb dxy 105 1.561166 2 Br dxz 104 1.519060 2 Br dxy 75 0.877069 2 Br pz 74 0.853409 2 Br py 84 -0.811988 2 Br pz 83 -0.790086 2 Br py 121 -0.700794 2 Br fxxz 120 -0.681890 2 Br fxxy Vector 49 Occ=0.000000D+00 E= 1.262384D-01 MO Center= 1.1D+00, -1.4D-09, -9.6D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.603282 1 Pb dxy 36 -1.560035 1 Pb dxz 104 1.431603 2 Br dxy 105 -1.392987 2 Br dxz 74 0.956687 2 Br py 75 -0.930888 2 Br pz 83 -0.864516 2 Br py 84 0.841199 2 Br pz 80 0.783135 2 Br py 81 -0.762020 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.574046D-01 MO Center= -1.0D-01, 3.4D-08, 3.5D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.898639 1 Pb s 34 -5.383998 1 Pb dxx 5 -4.038359 1 Pb s 37 -2.674653 1 Pb dyy 39 -2.673137 1 Pb dzz 16 -1.801516 1 Pb px 103 1.575189 2 Br dxx 73 1.518753 2 Br px 19 -1.268926 1 Pb px 119 -1.216931 2 Br fxxx Vector 51 Occ=0.000000D+00 E= 1.789131D-01 MO Center= 1.4D+00, -1.3D-08, -1.4D-08, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.063511 2 Br pz 80 2.980375 2 Br py 75 2.117754 2 Br pz 74 2.060284 2 Br py 126 -1.542074 2 Br fyyz 128 -1.538799 2 Br fzzz 125 -1.496948 2 Br fyyy 127 -1.500508 2 Br fyzz 121 -1.437112 2 Br fxxz 120 -1.398114 2 Br fxxy Vector 52 Occ=0.000000D+00 E= 1.796127D-01 MO Center= 1.2D+00, 1.0D-09, 9.4D-10, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.976391 2 Br py 81 -2.895587 2 Br pz 74 2.047573 2 Br py 75 -1.991985 2 Br pz 125 -1.486674 2 Br fyyy 127 -1.484311 2 Br fyzz 126 1.443816 2 Br fyyz 128 1.446378 2 Br fzzz 120 -1.391372 2 Br fxxy 121 1.353598 2 Br fxxz Vector 53 Occ=0.000000D+00 E= 2.543667D-01 MO Center= 4.5D-01, -8.9D-09, -9.1D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.454469 2 Br px 34 5.043476 1 Pb dxx 103 -4.664527 2 Br dxx 16 3.923521 1 Pb px 5 3.520233 1 Pb s 6 -2.934435 1 Pb s 65 -2.944090 2 Br s 37 2.167718 1 Pb dyy 39 2.166072 1 Pb dzz 122 -2.152747 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.196548D-01 MO Center= -7.7D-01, 9.6D-09, 9.9D-09, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.321085 1 Pb pz 17 3.231539 1 Pb py 52 -1.713068 1 Pb fxxz 51 -1.666879 1 Pb fxxy 59 -1.483188 1 Pb fzzz 56 -1.446214 1 Pb fyyy 57 -1.375911 1 Pb fyyz 58 -1.329761 1 Pb fyzz 21 -1.315456 1 Pb pz 20 -1.279988 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.416269D-01 MO Center= -4.4D-01, 1.2D-09, 1.2D-09, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.856065 1 Pb py 18 -2.779055 1 Pb pz 51 -1.663040 1 Pb fxxy 52 1.618198 1 Pb fxxz 58 -1.242560 1 Pb fyzz 57 1.217480 1 Pb fyyz 20 -1.162334 1 Pb py 56 -1.142719 1 Pb fyyy 21 1.130993 1 Pb pz 59 1.109098 1 Pb fzzz Vector 56 Occ=0.000000D+00 E= 3.756919D-01 MO Center= 3.9D-01, 6.1D-08, 6.3D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 10.653492 1 Pb px 79 10.060161 2 Br px 65 -6.755588 2 Br s 34 5.286806 1 Pb dxx 103 -4.301934 2 Br dxx 50 -2.218134 1 Pb fxxx 5 1.998415 1 Pb s 122 -1.872639 2 Br fxyy 124 -1.870923 2 Br fxzz 119 -1.747090 2 Br fxxx Vector 57 Occ=0.000000D+00 E= 3.815612D-01 MO Center= 1.0D+00, 2.9D-09, 2.7D-09, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.936606 1 Pb py 18 -1.884381 1 Pb pz 104 1.649397 2 Br dxy 105 -1.604911 2 Br dxz 98 -1.155560 2 Br dxy 99 1.124393 2 Br dxz 58 -1.078209 1 Pb fyzz 57 1.064588 1 Pb fyyz 56 -0.895045 1 Pb fyyy 59 0.865756 1 Pb fzzz Vector 58 Occ=0.000000D+00 E= 3.817295D-01 MO Center= 1.4D+00, -3.5D-08, -3.6D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.707328 2 Br dxz 104 1.661281 2 Br dxy 99 -1.289776 2 Br dxz 98 -1.254991 2 Br dxy 18 1.156933 1 Pb pz 17 1.125723 1 Pb py 59 -0.668816 1 Pb fzzz 56 -0.654462 1 Pb fyyy 57 -0.537794 1 Pb fyyz 58 -0.512228 1 Pb fyzz Vector 59 Occ=0.000000D+00 E= 4.297274D-01 MO Center= 5.8D-01, -6.5D-10, -6.7D-10, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.453049 1 Pb fxyz 123 -1.779800 2 Br fxyz 107 -1.174665 2 Br dyz 16 1.154762 1 Pb px 101 1.143689 2 Br dyz 79 0.782908 2 Br px 65 -0.740454 2 Br s 34 0.659097 1 Pb dxx 103 -0.468109 2 Br dxx 44 0.377147 1 Pb fxyz Vector 60 Occ=0.000000D+00 E= 4.300481D-01 MO Center= 6.6D-01, -8.3D-10, -8.4D-10, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.189083 1 Pb fxyy 55 -1.189481 1 Pb fxzz 122 -0.879684 2 Br fxyy 124 0.879653 2 Br fxzz 100 0.622547 2 Br dyy 102 -0.622457 2 Br dzz 106 -0.624303 2 Br dyy 108 0.624359 2 Br dzz 43 0.182596 1 Pb fxyy 45 -0.182652 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.448049D-01 MO Center= 1.3D+00, -3.2D-10, -3.2D-10, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.002383 2 Br dyz 54 -1.507720 1 Pb fxyz 107 -1.493044 2 Br dyz 16 -0.777640 1 Pb px 123 0.720684 2 Br fxyz 6 0.674363 1 Pb s 65 0.672496 2 Br s 34 -0.555549 1 Pb dxx 5 -0.416933 1 Pb s 79 -0.385336 2 Br px Vector 62 Occ=0.000000D+00 E= 4.453754D-01 MO Center= 1.2D+00, -1.2D-09, -1.2D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.972752 2 Br dyy 102 -0.972796 2 Br dzz 53 -0.821112 1 Pb fxyy 55 0.821234 1 Pb fxzz 106 -0.717101 2 Br dyy 108 0.717047 2 Br dzz 122 0.418733 2 Br fxyy 124 -0.418785 2 Br fxzz 88 -0.145030 2 Br dyy 90 0.145027 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.692383D-01 MO Center= -6.5D-01, 1.5D-09, 1.5D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.440840 1 Pb fyyz 58 -1.314333 1 Pb fyzz 59 -0.650510 1 Pb fzzz 56 0.612994 1 Pb fyyy 126 0.357199 2 Br fyyz 127 -0.327992 2 Br fyzz 17 -0.275427 1 Pb py 18 0.268088 1 Pb pz 47 0.211096 1 Pb fyyz 48 -0.191494 1 Pb fyzz Vector 64 Occ=0.000000D+00 E= 4.693218D-01 MO Center= -6.5D-01, 1.1D-09, 1.1D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.683107 1 Pb fyzz 57 1.562857 1 Pb fyyz 56 -0.412710 1 Pb fyyy 127 0.378798 2 Br fyzz 59 -0.368584 1 Pb fzzz 126 0.350077 2 Br fyyz 48 0.266360 1 Pb fyzz 47 0.248191 1 Pb fyyz 18 -0.217251 1 Pb pz 17 -0.211498 1 Pb py Vector 65 Occ=0.000000D+00 E= 4.932934D-01 MO Center= 1.1D+00, -2.6D-09, -2.6D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.609126 1 Pb px 6 5.739318 1 Pb s 65 -5.134646 2 Br s 79 2.929307 2 Br px 73 -2.693112 2 Br px 103 -2.626798 2 Br dxx 53 -1.920016 1 Pb fxyy 55 -1.927070 1 Pb fxzz 97 1.880576 2 Br dxx 66 -1.516844 2 Br s Vector 66 Occ=0.000000D+00 E= 5.641269D-01 MO Center= 1.0D+00, -1.1D-10, -5.6D-10, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.326650 2 Br fxxy 121 1.290882 2 Br fxxz 74 1.219872 2 Br py 75 -1.186983 2 Br pz 98 -1.181208 2 Br dxy 99 1.149362 2 Br dxz 104 0.958251 2 Br dxy 105 -0.932415 2 Br dxz 51 -0.674937 1 Pb fxxy 52 0.656740 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.735523D-01 MO Center= 1.0D+00, 7.1D-09, 7.3D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.358442 2 Br fxxz 120 1.321817 2 Br fxxy 75 -1.155686 2 Br pz 99 1.136978 2 Br dxz 74 -1.124528 2 Br py 98 1.106324 2 Br dxy 105 -0.942896 2 Br dxz 104 -0.917475 2 Br dxy 52 0.647274 1 Pb fxxz 51 0.629822 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.116816D-01 MO Center= 1.7D+00, 3.0D-09, 3.1D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.910850 2 Br fyyz 127 -1.767224 2 Br fyzz 128 -0.607084 2 Br fzzz 125 0.558483 2 Br fyyy 57 -0.325782 1 Pb fyyz 58 0.298239 1 Pb fyzz 116 -0.247705 2 Br fyyz 117 0.228159 2 Br fyzz 59 0.144006 1 Pb fzzz 56 -0.135687 1 Pb fyyy Vector 69 Occ=0.000000D+00 E= 6.116923D-01 MO Center= 1.7D+00, 2.9D-09, 3.0D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.867384 2 Br fyzz 126 1.722706 2 Br fyyz 125 -0.650145 2 Br fyyy 128 -0.602630 2 Br fzzz 58 -0.382541 1 Pb fyzz 57 -0.356347 1 Pb fyyz 117 -0.258917 2 Br fyzz 116 -0.239656 2 Br fyyz 56 0.088076 1 Pb fyyy 48 -0.082884 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.898122D-01 MO Center= 9.5D-01, -7.0D-10, -7.4D-10, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 15.716003 1 Pb s 5 -7.264097 1 Pb s 37 -4.108422 1 Pb dyy 39 -4.121251 1 Pb dzz 34 -4.015379 1 Pb dxx 123 -3.661461 2 Br fxyz 65 -2.517726 2 Br s 54 -2.065356 1 Pb fxyz 28 -0.975629 1 Pb dxx 64 0.816027 2 Br s Vector 71 Occ=0.000000D+00 E= 6.913474D-01 MO Center= 1.1D+00, 1.4D-09, 1.4D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.972077 2 Br fxyy 124 -1.972047 2 Br fxzz 53 1.124894 1 Pb fxyy 55 -1.124783 1 Pb fxzz 37 0.272916 1 Pb dyy 39 -0.273968 1 Pb dzz 43 0.242916 1 Pb fxyy 45 -0.242884 1 Pb fxzz 106 -0.222886 2 Br dyy 108 0.223048 2 Br dzz Vector 72 Occ=0.000000D+00 E= 6.988106D-01 MO Center= 8.2D-01, -2.1D-08, -2.2D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 47.559076 1 Pb s 5 -20.538511 1 Pb s 65 12.777250 2 Br s 37 -11.998156 1 Pb dyy 39 -11.994454 1 Pb dzz 34 -10.117712 1 Pb dxx 64 -4.319511 2 Br s 97 -4.317036 2 Br dxx 103 -4.151441 2 Br dxx 100 -3.442165 2 Br dyy Vector 73 Occ=0.000000D+00 E= 6.999274D-01 MO Center= 1.1D+00, -2.3D-08, -2.3D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 19.820864 2 Br s 6 -8.100818 1 Pb s 64 -6.209832 2 Br s 97 -5.184020 2 Br dxx 100 -4.879662 2 Br dyy 102 -4.881436 2 Br dzz 5 4.499109 1 Pb s 66 4.494139 2 Br s 103 -4.368959 2 Br dxx 106 -4.081593 2 Br dyy Vector 74 Occ=0.000000D+00 E= 7.426146D-01 MO Center= -7.9D-01, -5.5D-10, -5.5D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 37.923602 1 Pb s 5 -17.670677 1 Pb s 34 -13.433846 1 Pb dxx 37 -9.700416 1 Pb dyy 39 -9.703023 1 Pb dzz 16 -4.622476 1 Pb px 73 4.084231 2 Br px 65 3.449753 2 Br s 31 -2.676362 1 Pb dyy 33 -2.670766 1 Pb dzz Vector 75 Occ=0.000000D+00 E= 7.623000D-01 MO Center= 3.6D-01, 6.5D-08, 6.7D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.655154 2 Br pz 74 5.502726 2 Br py 121 -3.343007 2 Br fxxz 120 -3.252900 2 Br fxxy 72 2.989611 2 Br pz 71 2.909031 2 Br py 126 -2.632700 2 Br fyyz 128 -2.623281 2 Br fzzz 125 -2.552307 2 Br fyyy 127 -2.562538 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.661529D-01 MO Center= 3.9D-01, 1.6D-09, 4.7D-10, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.637846 2 Br py 75 -5.485881 2 Br pz 120 -3.337686 2 Br fxxy 121 3.247721 2 Br fxxz 71 2.977873 2 Br py 72 -2.897606 2 Br pz 125 -2.640436 2 Br fyyy 127 -2.630260 2 Br fyzz 126 2.558509 2 Br fyyz 128 2.569550 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 7.859324D-01 MO Center= -7.6D-01, 2.9D-10, 3.0D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.493434 1 Pb dyy 33 -1.493458 1 Pb dzz 37 -0.844533 1 Pb dyy 39 0.844404 1 Pb dzz 25 -0.712187 1 Pb dyy 27 0.712188 1 Pb dzz 106 0.148671 2 Br dyy 108 -0.148662 2 Br dzz 122 0.122001 2 Br fxyy 124 -0.122027 2 Br fxzz Vector 78 Occ=0.000000D+00 E= 7.867116D-01 MO Center= -2.1D-01, 3.9D-09, 4.0D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.066217 1 Pb s 5 -7.509485 1 Pb s 39 -4.309429 1 Pb dzz 65 -4.308826 2 Br s 37 -4.275097 1 Pb dyy 16 2.785019 1 Pb px 73 2.730709 2 Br px 34 -2.614475 1 Pb dxx 79 2.231551 2 Br px 32 2.206037 1 Pb dyz Vector 79 Occ=0.000000D+00 E= 7.914590D-01 MO Center= -5.6D-02, -1.9D-08, -2.0D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.931888 1 Pb s 5 -11.006704 1 Pb s 37 -6.383537 1 Pb dyy 39 -6.352124 1 Pb dzz 34 -4.963861 1 Pb dxx 65 -3.557448 2 Br s 73 3.037544 2 Br px 16 2.419571 1 Pb px 32 -2.004352 1 Pb dyz 79 1.890189 2 Br px Vector 80 Occ=0.000000D+00 E= 8.035868D-01 MO Center= 7.4D-01, 7.7D-11, 9.0D-10, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.325586 2 Br py 75 -5.182091 2 Br pz 125 -3.115441 2 Br fyyy 127 -3.103000 2 Br fyzz 126 3.018343 2 Br fyyz 128 3.031847 2 Br fzzz 80 3.001625 2 Br py 81 -2.920748 2 Br pz 71 2.815892 2 Br py 72 -2.740019 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.050609D-01 MO Center= 7.7D-01, -1.2D-08, -1.2D-08, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.372448 2 Br pz 74 5.227700 2 Br py 126 -3.143723 2 Br fyyz 128 -3.131581 2 Br fzzz 125 -3.046865 2 Br fyyy 127 -3.060046 2 Br fyzz 81 3.001705 2 Br pz 80 2.920830 2 Br py 72 2.839901 2 Br pz 71 2.763387 2 Br py Vector 82 Occ=0.000000D+00 E= 8.675913D-01 MO Center= 1.4D+00, 1.3D-09, 1.3D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 11.321611 2 Br px 73 8.226092 2 Br px 6 -7.118933 1 Pb s 122 -6.697981 2 Br fxyy 124 -6.700244 2 Br fxzz 16 6.599551 1 Pb px 34 6.285520 1 Pb dxx 5 5.559807 1 Pb s 103 -5.253153 2 Br dxx 70 4.374774 2 Br px Vector 83 Occ=0.000000D+00 E= 9.663215D-01 MO Center= 7.4D-01, -1.5D-09, -1.5D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.558199 2 Br fxxy 121 -2.489219 2 Br fxxz 29 -1.566428 1 Pb dxy 30 1.524191 1 Pb dxz 74 -1.445248 2 Br py 75 1.406275 2 Br pz 71 -0.758513 2 Br py 51 -0.741723 1 Pb fxxy 72 0.738059 2 Br pz 52 0.721722 1 Pb fxxz Vector 84 Occ=0.000000D+00 E= 9.775072D-01 MO Center= 7.1D-01, 4.9D-09, 5.0D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.554453 2 Br fxxz 120 2.485576 2 Br fxxy 30 -1.582572 1 Pb dxz 29 -1.539900 1 Pb dxy 75 -1.511908 2 Br pz 74 -1.471144 2 Br py 72 -0.795311 2 Br pz 71 -0.773868 2 Br py 52 -0.720539 1 Pb fxxz 24 0.710096 1 Pb dxz Vector 85 Occ=0.000000D+00 E= 1.268774D+00 MO Center= 4.7D-01, -1.3D-09, -1.3D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.427251 1 Pb s 65 -11.636462 2 Br s 5 -6.176702 1 Pb s 16 6.159741 1 Pb px 73 -4.850806 2 Br px 37 -3.549351 1 Pb dyy 39 -3.549625 1 Pb dzz 53 -3.198125 1 Pb fxyy 55 -3.198003 1 Pb fxzz 119 3.119121 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.338351D+00 MO Center= -7.5D-01, 2.7D-08, 2.7D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.112174 1 Pb pz 14 4.001385 1 Pb py 52 -3.538183 1 Pb fxxz 51 -3.442860 1 Pb fxxy 59 -3.378167 1 Pb fzzz 57 -3.354246 1 Pb fyyz 56 -3.287828 1 Pb fyyy 58 -3.261862 1 Pb fyzz 18 2.815849 1 Pb pz 17 2.739988 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.345174D+00 MO Center= -7.5D-01, 6.0D-10, -4.3D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.053650 1 Pb py 15 -3.944441 1 Pb pz 51 -3.521747 1 Pb fxxy 52 3.426868 1 Pb fxxz 58 -3.408183 1 Pb fyzz 56 -3.386934 1 Pb fyyy 57 3.318155 1 Pb fyyz 59 3.295089 1 Pb fzzz 17 2.895126 1 Pb py 18 -2.817127 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.377047D+00 MO Center= 1.7D+00, -5.1D-08, -5.1D-08, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 56.592168 2 Br s 97 -17.635628 2 Br dxx 6 17.297220 1 Pb s 64 -17.227348 2 Br s 100 -16.732022 2 Br dyy 102 -16.731881 2 Br dzz 103 -8.362469 2 Br dxx 106 -7.367353 2 Br dyy 108 -7.367375 2 Br dzz 5 -5.930458 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.561831D+00 MO Center= 2.9D-01, -1.0D-09, -1.1D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 21.367267 2 Br s 64 -6.723238 2 Br s 100 -6.288885 2 Br dyy 102 -6.289066 2 Br dzz 97 -5.421052 2 Br dxx 50 -5.200018 1 Pb fxxx 16 5.114260 1 Pb px 53 -4.502891 1 Pb fxyy 55 -4.501676 1 Pb fxzz 13 4.412647 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.785175D+00 MO Center= 1.6D+00, -5.2D-09, -5.4D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.256352 2 Br dyy 96 -1.256349 2 Br dzz 100 -1.208118 2 Br dyy 102 1.208113 2 Br dzz 112 -0.914180 2 Br fxyy 114 0.914182 2 Br fxzz 122 0.543241 2 Br fxyy 124 -0.543256 2 Br fxzz 106 0.502447 2 Br dyy 108 -0.502454 2 Br dzz Vector 91 Occ=0.000000D+00 E= 1.785210D+00 MO Center= 1.6D+00, -5.4D-09, -5.6D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.508746 2 Br dyz 101 -2.412602 2 Br dyz 113 -1.842434 2 Br fxyz 123 1.095393 2 Br fxyz 107 1.003663 2 Br dyz 44 0.959922 1 Pb fxyz 89 -0.730931 2 Br dyz 6 0.709972 1 Pb s 54 -0.367034 1 Pb fxyz 5 -0.247078 1 Pb s Vector 92 Occ=0.000000D+00 E= 1.816543D+00 MO Center= 1.3D+00, -7.0D-08, -7.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 4.334603 2 Br fxyz 6 -3.572057 1 Pb s 123 -2.779498 2 Br fxyz 44 -2.053448 1 Pb fxyz 5 1.161494 1 Pb s 95 1.118646 2 Br dyz 101 -1.096420 2 Br dyz 34 0.944963 1 Pb dxx 54 0.894822 1 Pb fxyz 37 0.881894 1 Pb dyy Vector 93 Occ=0.000000D+00 E= 1.816638D+00 MO Center= 1.3D+00, -6.9D-08, -7.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.177109 2 Br fxyy 114 -2.177875 2 Br fxzz 122 -1.396943 2 Br fxyy 124 1.396997 2 Br fxzz 43 -1.025244 1 Pb fxyy 45 1.024883 1 Pb fxzz 94 0.555152 2 Br dyy 96 -0.555019 2 Br dzz 100 -0.543724 2 Br dyy 102 0.544565 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.819503D+00 MO Center= 1.3D+00, 6.4D-08, 6.6D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.186759 2 Br fyyz 117 -2.100255 2 Br fyzz 126 -1.433394 2 Br fyyz 127 1.377396 2 Br fyzz 47 0.876247 1 Pb fyyz 48 -0.842210 1 Pb fyzz 118 -0.744281 2 Br fzzz 115 0.715396 2 Br fyyy 128 0.460937 2 Br fzzz 125 -0.442361 2 Br fyyy Vector 95 Occ=0.000000D+00 E= 1.819509D+00 MO Center= 1.3D+00, 6.8D-08, 7.1D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.207887 2 Br fyzz 116 2.120968 2 Br fyyz 127 -1.411201 2 Br fyzz 126 -1.355473 2 Br fyyz 48 0.842965 1 Pb fyzz 47 0.809485 1 Pb fyyz 115 -0.724284 2 Br fyyy 118 -0.695670 2 Br fzzz 125 0.483884 2 Br fyyy 128 0.464942 2 Br fzzz Vector 96 Occ=0.000000D+00 E= 1.846106D+00 MO Center= 1.6D+00, 5.5D-09, 5.5D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.156211 2 Br py 75 -2.098166 2 Br pz 98 -1.884404 2 Br dxy 92 1.864166 2 Br dxy 99 1.833674 2 Br dxz 93 -1.813982 2 Br dxz 71 1.237889 2 Br py 72 -1.204564 2 Br pz 104 1.090375 2 Br dxy 105 -1.061021 2 Br dxz Vector 97 Occ=0.000000D+00 E= 1.851142D+00 MO Center= 1.6D+00, -8.5D-09, -8.7D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.096758 2 Br pz 74 2.040315 2 Br py 99 -1.891675 2 Br dxz 93 1.865264 2 Br dxz 98 -1.840755 2 Br dxy 92 1.815055 2 Br dxy 72 1.204860 2 Br pz 71 1.172427 2 Br py 105 1.090615 2 Br dxz 104 1.061258 2 Br dxy Vector 98 Occ=0.000000D+00 E= 1.864869D+00 MO Center= -2.2D-01, 4.4D-09, 4.7D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.733513 1 Pb fyyz 48 -1.600739 1 Pb fyzz 116 -1.117527 2 Br fyyz 117 1.025409 2 Br fyzz 57 -0.927351 1 Pb fyyz 126 0.871760 2 Br fyyz 58 0.849067 1 Pb fyzz 127 -0.809433 2 Br fyzz 49 -0.551346 1 Pb fzzz 46 0.506377 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.864918D+00 MO Center= -2.1D-01, 1.2D-09, 1.2D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.693742 1 Pb fyzz 47 1.560222 1 Pb fyyz 117 -1.227232 2 Br fyzz 116 -1.138379 2 Br fyyz 58 -1.044434 1 Pb fyzz 57 -0.969425 1 Pb fyyz 127 0.756913 2 Br fyzz 126 0.691780 2 Br fyyz 46 -0.587298 1 Pb fyyy 49 -0.543388 1 Pb fzzz Vector 100 Occ=0.000000D+00 E= 1.888668D+00 MO Center= 1.4D-01, 1.2D-08, 1.2D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 86.833632 1 Pb s 5 -29.646751 1 Pb s 34 -22.867156 1 Pb dxx 37 -21.428024 1 Pb dyy 39 -21.429587 1 Pb dzz 31 -9.082275 1 Pb dyy 33 -9.081842 1 Pb dzz 28 -9.027794 1 Pb dxx 4 -8.945065 1 Pb s 65 -7.527179 2 Br s Vector 101 Occ=0.000000D+00 E= 1.918734D+00 MO Center= -1.7D-02, 6.1D-09, 6.3D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.825703 1 Pb fxyy 45 -1.826124 1 Pb fxzz 112 1.624090 2 Br fxyy 114 -1.622320 2 Br fxzz 122 -1.391666 2 Br fxyy 124 1.391261 2 Br fxzz 53 -1.266795 1 Pb fxyy 55 1.265190 1 Pb fxzz 39 0.127193 1 Pb dzz 44 0.112264 1 Pb fxyz Vector 102 Occ=0.000000D+00 E= 1.918917D+00 MO Center= -2.3D-02, 8.1D-09, 8.3D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.409759 1 Pb s 5 -4.244069 1 Pb s 44 -3.628938 1 Pb fxyz 113 -3.210109 2 Br fxyz 34 -3.142683 1 Pb dxx 37 -3.052534 1 Pb dyy 39 -3.045480 1 Pb dzz 123 2.752758 2 Br fxyz 54 2.513239 1 Pb fxyz 31 -1.270257 1 Pb dyy Vector 103 Occ=0.000000D+00 E= 1.922935D+00 MO Center= 1.7D+00, -4.5D-09, -4.5D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.769686 2 Br fxxy 121 -2.695044 2 Br fxxz 110 -2.218902 2 Br fxxy 111 2.159111 2 Br fxxz 74 -1.771284 2 Br py 75 1.723536 2 Br pz 115 1.153551 2 Br fyyy 117 1.132233 2 Br fyzz 118 -1.123064 2 Br fzzz 116 -1.099907 2 Br fyyz Vector 104 Occ=0.000000D+00 E= 1.925104D+00 MO Center= 1.7D+00, -8.7D-09, -8.9D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.794934 2 Br fxxz 120 2.719618 2 Br fxxy 111 -2.230554 2 Br fxxz 110 -2.170439 2 Br fxxy 75 -1.760224 2 Br pz 74 -1.712805 2 Br py 116 1.162182 2 Br fyyz 118 1.141442 2 Br fzzz 117 1.132603 2 Br fyzz 115 1.110109 2 Br fyyy Vector 105 Occ=0.000000D+00 E= 2.018472D+00 MO Center= -5.2D-01, 2.4D-10, -8.9D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.852984 1 Pb fxxy 42 -1.803030 1 Pb fxxz 51 -1.796152 1 Pb fxxy 52 1.747729 1 Pb fxxz 74 1.007941 2 Br py 75 -0.980780 2 Br pz 110 -0.920154 2 Br fxxy 98 -0.903065 2 Br dxy 120 0.903721 2 Br fxxy 111 0.895350 2 Br fxxz Vector 106 Occ=0.000000D+00 E= 2.028892D+00 MO Center= -5.6D-01, 9.2D-09, 9.5D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.875341 1 Pb fxxz 41 1.824784 1 Pb fxxy 52 -1.793437 1 Pb fxxz 51 -1.745089 1 Pb fxxy 121 0.941276 2 Br fxxz 120 0.915905 2 Br fxxy 99 -0.883742 2 Br dxz 98 -0.859919 2 Br dxy 111 -0.731107 2 Br fxxz 110 -0.711394 2 Br fxxy Vector 107 Occ=0.000000D+00 E= 2.082168D+00 MO Center= 1.3D-01, 2.7D-09, 2.5D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 70.982362 1 Pb s 5 -22.213656 1 Pb s 37 -16.583912 1 Pb dyy 39 -16.584462 1 Pb dzz 34 -13.934657 1 Pb dxx 65 -10.228880 2 Br s 28 -6.876307 1 Pb dxx 31 -6.858108 1 Pb dyy 33 -6.857917 1 Pb dzz 4 -6.696035 1 Pb s Vector 108 Occ=0.000000D+00 E= 2.116241D+00 MO Center= 1.9D+00, -2.8D-10, -2.7D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.352629 2 Br py 75 -18.824851 2 Br pz 71 11.072326 2 Br py 72 -10.770366 2 Br pz 77 -6.437209 2 Br py 78 6.261655 2 Br pz 125 -6.207189 2 Br fyyy 127 -6.206672 2 Br fyzz 126 6.037369 2 Br fyyz 128 6.037919 2 Br fzzz Vector 109 Occ=0.000000D+00 E= 2.117079D+00 MO Center= 1.9D+00, 1.8D-08, 1.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.366446 2 Br pz 74 18.838291 2 Br py 72 11.080297 2 Br pz 71 10.778119 2 Br py 78 -6.441558 2 Br pz 77 -6.265886 2 Br py 126 -6.214275 2 Br fyyz 128 -6.213847 2 Br fzzz 125 -6.044371 2 Br fyyy 127 -6.044850 2 Br fyzz Vector 110 Occ=0.000000D+00 E= 2.152552D+00 MO Center= 1.2D+00, -1.9D-09, -1.8D-09, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 18.191271 2 Br px 70 10.450279 2 Br px 122 -7.808274 2 Br fxyy 124 -7.808011 2 Br fxzz 79 6.545905 2 Br px 76 -6.285537 2 Br px 109 -6.136712 2 Br fxxx 119 -4.844662 2 Br fxxx 112 -4.025878 2 Br fxyy 114 -4.025904 2 Br fxzz Vector 111 Occ=0.000000D+00 E= 2.180901D+00 MO Center= 3.2D-01, 9.4D-10, 1.0D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.867902 1 Pb s 73 -17.314038 2 Br px 70 -9.850877 2 Br px 34 -7.849079 1 Pb dxx 5 -7.315860 1 Pb s 37 -6.154894 1 Pb dyy 39 -6.155121 1 Pb dzz 112 6.040779 2 Br fxyy 114 6.040801 2 Br fxzz 76 5.527484 2 Br px Vector 112 Occ=0.000000D+00 E= 2.279515D+00 MO Center= 1.5D+00, -2.3D-09, -2.4D-09, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 28.584635 1 Pb s 65 -20.704649 2 Br s 73 -13.639007 2 Br px 5 -11.823133 1 Pb s 70 -7.767710 2 Br px 37 -7.047219 1 Pb dyy 39 -7.047389 1 Pb dzz 119 7.074337 2 Br fxxx 100 6.505178 2 Br dyy 102 6.505386 2 Br dzz Vector 113 Occ=0.000000D+00 E= 3.873348D+00 MO Center= -7.6D-01, 7.2D-10, 7.4D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.000154 1 Pb pz 14 5.836832 1 Pb py 52 -3.256448 1 Pb fxxz 57 -3.219523 1 Pb fyyz 59 -3.229704 1 Pb fzzz 51 -3.167807 1 Pb fxxy 56 -3.142077 1 Pb fyyy 58 -3.131021 1 Pb fyzz 47 -2.495113 1 Pb fyyz 42 -2.476888 1 Pb fxxz Vector 114 Occ=0.000000D+00 E= 3.875200D+00 MO Center= -7.6D-01, 1.7D-11, 2.0D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.037918 1 Pb py 15 -5.873586 1 Pb pz 51 -3.281923 1 Pb fxxy 56 -3.258238 1 Pb fyyy 58 -3.268799 1 Pb fyzz 52 3.192602 1 Pb fxxz 57 3.180732 1 Pb fyyz 59 3.169265 1 Pb fzzz 41 -2.489565 1 Pb fxxy 46 -2.495688 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.960305D+00 MO Center= -6.5D-01, -1.9D-09, -1.9D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.637301 1 Pb px 53 -5.214558 1 Pb fxyy 55 -5.214167 1 Pb fxzz 50 -5.111666 1 Pb fxxx 16 4.757910 1 Pb px 6 -4.301138 1 Pb s 40 -3.602232 1 Pb fxxx 43 -3.541234 1 Pb fxyy 45 -3.541584 1 Pb fxzz 73 -3.230401 2 Br px Vector 116 Occ=0.000000D+00 E= 4.264896D+00 MO Center= 1.8D+00, 4.4D-11, 2.3D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.406241 2 Br py 75 -26.676008 2 Br pz 71 14.640213 2 Br py 72 -14.250128 2 Br pz 110 -9.910545 2 Br fxxy 115 -9.926517 2 Br fyyy 117 -9.925686 2 Br fyzz 111 9.646482 2 Br fxxz 116 9.661154 2 Br fyyz 118 9.662049 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.267386D+00 MO Center= 1.8D+00, -2.1D-09, -2.2D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.398707 2 Br pz 74 26.668683 2 Br py 72 14.635951 2 Br pz 71 14.245984 2 Br py 111 -9.909808 2 Br fxxz 116 -9.924793 2 Br fyyz 118 -9.924116 2 Br fzzz 110 -9.645766 2 Br fxxy 115 -9.659673 2 Br fyyy 117 -9.660413 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.305554D+00 MO Center= 1.5D+00, -4.4D-08, -4.5D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 37.857370 2 Br px 70 20.284129 2 Br px 109 -13.647598 2 Br fxxx 112 -13.545525 2 Br fxyy 114 -13.545605 2 Br fxzz 122 -9.962333 2 Br fxyy 124 -9.962192 2 Br fxzz 119 -9.354847 2 Br fxxx 76 -8.932431 2 Br px 6 -7.914225 1 Pb s Vector 119 Occ=0.000000D+00 E= 4.335907D+00 MO Center= 2.0D+00, 4.5D-08, 4.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 17.471885 2 Br px 70 9.405974 2 Br px 112 -6.176214 2 Br fxyy 114 -6.176234 2 Br fxzz 109 -6.088404 2 Br fxxx 62 -6.052701 2 Br s 64 5.934886 2 Br s 119 -5.425192 2 Br fxxx 122 -4.713860 2 Br fxyy 124 -4.713834 2 Br fxzz Vector 120 Occ=0.000000D+00 E= 5.060877D+00 MO Center= -7.1D-01, 7.6D-10, 7.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 87.809932 1 Pb s 4 -29.848731 1 Pb s 37 -20.887435 1 Pb dyy 39 -20.887726 1 Pb dzz 34 -20.395562 1 Pb dxx 5 -18.493456 1 Pb s 3 13.416888 1 Pb s 31 -11.843037 1 Pb dyy 33 -11.842726 1 Pb dzz 28 -11.766248 1 Pb dxx Vector 121 Occ=0.000000D+00 E= 9.228989D+00 MO Center= 1.8D+00, 5.2D-10, 5.2D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.309452 2 Br s 65 41.208582 2 Br s 62 36.809606 2 Br s 64 -21.082541 2 Br s 97 -19.302543 2 Br dxx 100 -18.469963 2 Br dyy 102 -18.469942 2 Br dzz 94 -13.489214 2 Br dyy 96 -13.489228 2 Br dzz 91 -13.202595 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.522606D+01 MO Center= -7.6D-01, 1.4D-11, 1.4D-11, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.288081 1 Pb s 6 -40.742136 1 Pb s 5 30.281026 1 Pb s 3 -19.391331 1 Pb s 22 -16.313810 1 Pb dxx 25 -16.305501 1 Pb dyy 27 -16.305489 1 Pb dzz 37 9.664983 1 Pb dyy 39 9.665016 1 Pb dzz 34 9.470731 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901723D+01 MO Center= -7.7D-01, -1.2D-13, 3.7D-14, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.182861 1 Pb py 15 -1.150986 1 Pb pz 8 -1.031077 1 Pb py 9 1.003292 1 Pb pz 41 -0.706367 1 Pb fxxy 46 -0.706742 1 Pb fyyy 48 -0.706650 1 Pb fyzz 42 0.687332 1 Pb fxxz 47 0.687600 1 Pb fyyz 49 0.687699 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902251D+01 MO Center= -7.7D-01, -5.2D-12, -5.3D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.181859 1 Pb pz 14 1.150011 1 Pb py 9 -1.031091 1 Pb pz 8 -1.003306 1 Pb py 42 -0.706082 1 Pb fxxz 47 -0.706554 1 Pb fyyz 49 -0.706465 1 Pb fzzz 41 -0.687055 1 Pb fxxy 46 -0.687425 1 Pb fyyy 48 -0.687522 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.905910D+01 MO Center= -7.7D-01, -4.9D-12, -5.0D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.750838 1 Pb px 6 -1.452792 1 Pb s 7 -1.440441 1 Pb px 40 -1.034319 1 Pb fxxx 43 -1.030957 1 Pb fxyy 45 -1.030960 1 Pb fxzz 53 -1.012979 1 Pb fxyy 55 -1.012975 1 Pb fxzz 50 -0.997091 1 Pb fxxx 16 0.935132 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.681938D+01 MO Center= -7.7D-01, 1.8D-12, 1.8D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.292560 1 Pb s 5 26.009821 1 Pb s 6 -15.813186 1 Pb s 22 -14.828822 1 Pb dxx 25 -14.825281 1 Pb dyy 27 -14.825280 1 Pb dzz 2 -14.186009 1 Pb s 3 -10.786170 1 Pb s 1 6.424060 1 Pb s 37 3.748228 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.847682D+01 MO Center= 1.8D+00, 1.3D-14, 1.6D-14, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.695747 2 Br s 85 -15.980529 2 Br dxx 88 -15.977283 2 Br dyy 90 -15.977283 2 Br dzz 61 15.344722 2 Br s 64 13.028103 2 Br s 63 5.400562 2 Br s 94 -4.142229 2 Br dyy 96 -4.142229 2 Br dzz 91 -4.119647 2 Br dxx Vector 128 Occ=0.000000D+00 E= 1.324201D+02 MO Center= -7.7D-01, 3.2D-14, 3.2D-14, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.349384 1 Pb s 5 11.163230 1 Pb s 2 -7.518282 1 Pb s 22 -6.406693 1 Pb dxx 25 -6.405430 1 Pb dyy 27 -6.405430 1 Pb dzz 6 -5.534339 1 Pb s 1 4.924881 1 Pb s 3 -4.091612 1 Pb s 37 1.311293 1 Pb dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.990 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 21 23 24 25 28 27 26 30 29 overlap 1.000 1.000 0.991 0.998 0.994 0.986 0.998 1.000 0.965 0.996 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 39 38 40 37 36 overlap 0.970 0.949 0.897 0.995 0.987 0.775 0.939 0.900 0.959 0.803 alpha 41 42 43 44 45 46 47 48 49 50 beta 42 41 43 44 45 46 47 48 49 50 overlap 0.917 0.947 0.693 0.959 0.777 0.905 0.976 0.939 0.953 0.971 alpha 51 52 53 54 55 56 57 58 59 60 beta 52 51 53 54 55 56 58 57 59 60 overlap 0.958 0.947 0.984 0.868 0.917 0.954 0.870 0.912 0.975 0.981 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 73 overlap 0.977 0.982 0.993 0.997 0.939 0.998 0.998 0.999 1.000 0.853 alpha 71 72 73 74 75 76 77 78 79 80 beta 70 71 72 76 74 75 79 77 80 81 overlap 0.917 0.997 0.750 0.939 0.875 0.945 0.961 0.993 0.939 0.945 alpha 81 82 83 84 85 86 87 88 89 90 beta 78 82 83 84 85 87 86 88 89 91 overlap 0.834 0.927 0.999 0.997 0.994 0.998 0.994 0.996 0.996 0.997 alpha 91 92 93 94 95 96 97 98 99 100 beta 90 96 97 92 93 95 94 99 98 103 overlap 0.998 0.980 0.978 0.992 0.992 0.985 0.982 0.983 0.983 0.983 alpha 101 102 103 104 105 106 107 108 109 110 beta 104 100 101 102 105 106 110 108 109 107 overlap 0.982 0.845 0.992 0.867 0.995 0.995 0.860 0.995 0.995 0.837 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 114 113 115 116 117 118 119 120 overlap 0.973 0.949 1.000 1.000 0.999 1.000 1.000 0.942 0.943 1.000 alpha 121 122 123 124 125 126 127 128 beta 121 122 123 124 125 126 127 128 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 2.0131 (Exact = 2.0000) center of mass -------------- x = -0.10482976 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1365.577383579704 0.000000000000 0.000000000000 0.000000000000 1365.577383579704 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -29.000000 -27.000000 57.000000 1 1 0 0 -0.436457 -44.152519 -43.577408 87.293469 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 2 2 0 0 -21.137378 -246.857267 -227.497591 453.217480 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -30.794139 -17.794628 -12.999511 0.000000 2 0 1 1 -1.809409 -1.901975 0.092566 0.000000 2 0 0 2 -30.893061 -17.898611 -12.994450 0.000000 Task times cpu: 49.0s wall: 52.6s NWChem Input Module ------------------- NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -0.76989530 0.00000000 0.00000000 2 Br 35.0000 1.80375470 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 590.1108171776 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 12.0 590 Br 1.15 112 12.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6628610625 7.72D-03 2.35D-03 52.8 2 -2766.6628751082 1.33D-03 2.80D-04 64.2 3 -2766.6628755297 3.37D-04 1.14D-04 71.1 Total DFT energy = -2766.662875529726 One electron energy = -4220.441338776960 Coulomb energy = 1402.527785956896 Exchange-Corr. energy = -107.071737074385 Nuclear repulsion energy = 158.322414364722 Numeric. integr. density = 55.999999845504 Total iterative time = 20.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856742D+02 MO Center= 1.8D+00, -9.3D-15, -9.6D-15, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001039 2 Br s 62 0.025768 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362931D+01 MO Center= 1.8D+00, -1.1D-11, -1.1D-11, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949757 2 Br s 62 -0.097285 2 Br s 65 -0.050794 2 Br s 85 0.049166 2 Br dxx 88 0.049061 2 Br dyy 90 0.049061 2 Br dzz 63 -0.047472 2 Br s 64 -0.031419 2 Br s 91 0.025955 2 Br dxx 94 0.025950 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.745698D+01 MO Center= 1.8D+00, -7.8D-13, -8.1D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000532 2 Br px Vector 4 Occ=1.000000D+00 E=-5.745043D+01 MO Center= 1.8D+00, -3.0D-13, -3.0D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716996 2 Br py 69 -0.697664 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.745032D+01 MO Center= 1.8D+00, 1.1D-11, 1.1D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716995 2 Br pz 68 0.697664 2 Br py Vector 6 Occ=1.000000D+00 E=-9.286277D+00 MO Center= 1.8D+00, -1.8D-10, -1.9D-10, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.940853 2 Br s 64 0.063654 2 Br s Vector 7 Occ=1.000000D+00 E=-7.118053D+00 MO Center= 1.8D+00, -7.5D-11, -7.7D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.025065 2 Br px 73 0.095439 2 Br px 112 -0.035994 2 Br fxyy 114 -0.035995 2 Br fxzz 109 -0.033464 2 Br fxxx 119 -0.027245 2 Br fxxx 76 0.026093 2 Br px 122 -0.025105 2 Br fxyy 124 -0.025104 2 Br fxzz Vector 8 Occ=1.000000D+00 E=-7.097808D+00 MO Center= 1.8D+00, -6.0D-11, -6.2D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727107 2 Br py 72 -0.707503 2 Br pz 74 0.053154 2 Br py 75 -0.051720 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.097135D+00 MO Center= 1.8D+00, 1.2D-10, 1.2D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727486 2 Br pz 71 0.707873 2 Br py 75 0.053787 2 Br pz 74 0.052337 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968228D+00 MO Center= -7.7D-01, -1.1D-10, -1.1D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004710 1 Pb s 2 0.962049 1 Pb s 4 -0.407946 1 Pb s 1 -0.295677 1 Pb s 6 -0.180649 1 Pb s 5 -0.048540 1 Pb s 34 0.043462 1 Pb dxx 37 0.043498 1 Pb dyy 39 0.043511 1 Pb dzz 28 0.040729 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.769028D+00 MO Center= -7.7D-01, -7.5D-11, -7.9D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801701 1 Pb py 12 -0.780082 1 Pb pz 8 -0.201278 1 Pb py 9 0.195850 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.768745D+00 MO Center= -7.7D-01, -4.6D-11, -4.6D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118076 1 Pb px 7 -0.280902 1 Pb px 6 -0.043767 1 Pb s 13 0.037970 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.756972D+00 MO Center= -7.7D-01, 1.4D-12, 1.8D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802722 1 Pb pz 11 0.781076 1 Pb py 9 -0.201698 1 Pb pz 8 -0.196259 1 Pb py 15 0.030573 1 Pb pz 14 0.029749 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.147850D+00 MO Center= 1.8D+00, 2.2D-12, 2.2D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.968739 2 Br dxx 88 -0.485017 2 Br dyy 90 -0.484050 2 Br dzz 91 0.077800 2 Br dxx 94 -0.040671 2 Br dyy 96 -0.040600 2 Br dzz 89 0.035373 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.142724D+00 MO Center= 1.8D+00, -1.7D-11, -1.8D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203655 2 Br dxy 87 -1.171201 2 Br dxz 92 0.095774 2 Br dxy 93 -0.093191 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.141987D+00 MO Center= 1.8D+00, 4.1D-11, 4.3D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203653 2 Br dxz 86 1.171199 2 Br dxy 93 0.095819 2 Br dxz 92 0.093236 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.126463D+00 MO Center= 1.8D+00, 5.0D-11, 5.1D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840236 2 Br dyy 90 -0.840235 2 Br dzz 94 0.064519 2 Br dyy 96 -0.064519 2 Br dzz 89 0.046009 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.126452D+00 MO Center= 1.8D+00, 5.0D-11, 5.1D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680099 2 Br dyz 95 0.129006 2 Br dyz 90 0.033164 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.226449D+00 MO Center= -6.3D-01, 4.9D-10, 5.1D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.838164 1 Pb dxx 25 -0.425313 1 Pb dyy 27 -0.414339 1 Pb dzz 26 0.401385 1 Pb dyz 28 0.159694 1 Pb dxx 63 0.136188 2 Br s 64 0.074938 2 Br s 31 -0.071314 1 Pb dyy 33 -0.069592 1 Pb dzz 32 0.062986 1 Pb dyz Vector 20 Occ=1.000000D+00 E=-1.216533D+00 MO Center= -7.7D-01, -1.1D-10, -1.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.127323 1 Pb dxy 24 -1.096921 1 Pb dxz 29 0.188337 1 Pb dxy 30 -0.183257 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.208889D+00 MO Center= -7.7D-01, -2.5D-10, -2.5D-10, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.117452 1 Pb dxz 23 1.087317 1 Pb dxy 30 0.202107 1 Pb dxz 29 0.196657 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.207914D+00 MO Center= -7.7D-01, -2.5D-11, -2.4D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782300 1 Pb dyy 27 -0.782300 1 Pb dzz 31 0.136998 1 Pb dyy 33 -0.136994 1 Pb dzz 26 0.042778 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206055D+00 MO Center= -7.6D-01, 7.7D-11, 7.8D-11, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.515313 1 Pb dyz 32 0.261882 1 Pb dyz 22 -0.208897 1 Pb dxx 27 0.136364 1 Pb dzz 25 0.094933 1 Pb dyy 6 -0.072135 1 Pb s 63 -0.039552 2 Br s 28 -0.038010 1 Pb dxx 5 0.034395 1 Pb s 4 -0.033167 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.106557D+00 MO Center= 1.5D+00, -1.3D-09, -1.4D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.566889 2 Br s 64 0.336997 2 Br s 22 -0.243682 1 Pb dxx 25 0.126017 1 Pb dyy 27 0.126013 1 Pb dzz 97 0.096493 2 Br dxx 3 -0.091252 1 Pb s 5 0.087169 1 Pb s 6 0.076477 1 Pb s 100 0.066614 2 Br dyy Vector 25 Occ=1.000000D+00 E=-8.206821D-01 MO Center= -2.5D-01, -4.6D-10, -4.8D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.846451 1 Pb s 3 -0.631299 1 Pb s 5 0.598693 1 Pb s 2 0.410827 1 Pb s 4 -0.315196 1 Pb s 73 -0.163893 2 Br px 63 -0.134811 2 Br s 34 -0.131816 1 Pb dxx 37 -0.127292 1 Pb dyy 39 -0.126760 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-6.351530D-01 MO Center= 9.2D-01, -2.4D-08, -2.4D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.591914 1 Pb s 73 0.450738 2 Br px 76 0.299212 2 Br px 3 -0.280192 1 Pb s 5 0.249828 1 Pb s 10 0.200409 1 Pb px 2 0.184017 1 Pb s 4 -0.166330 1 Pb s 13 -0.145115 1 Pb px 79 0.143821 2 Br px Vector 27 Occ=1.000000D+00 E=-6.056353D-01 MO Center= 1.6D+00, 2.2D-08, 2.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304812 2 Br pz 74 0.296594 2 Br py 78 0.250460 2 Br pz 77 0.243704 2 Br py 81 0.140876 2 Br pz 80 0.137078 2 Br py 121 0.075339 2 Br fxxz 120 0.073306 2 Br fxxy 24 -0.069714 1 Pb dxz 12 -0.067749 1 Pb pz Vector 28 Occ=1.000000D+00 E=-6.033520D-01 MO Center= 1.7D+00, -5.7D-10, -5.8D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.305948 2 Br py 75 -0.297694 2 Br pz 77 0.250948 2 Br py 78 -0.244181 2 Br pz 80 0.149957 2 Br py 81 -0.145913 2 Br pz 120 0.077602 2 Br fxxy 121 -0.075511 2 Br fxxz 23 -0.072552 1 Pb dxy 24 0.070595 1 Pb dxz Vector 29 Occ=1.000000D+00 E=-4.315059D-01 MO Center= -6.4D-01, 2.1D-09, 2.1D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.426842 1 Pb pz 17 0.415339 1 Pb py 12 -0.333804 1 Pb pz 11 -0.324804 1 Pb py 15 0.236223 1 Pb pz 14 0.229857 1 Pb py 75 -0.114025 2 Br pz 74 -0.110951 2 Br py 21 0.097399 1 Pb pz 20 0.094771 1 Pb py Vector 30 Occ=0.000000D+00 E=-2.852898D-01 MO Center= -6.7D-01, 5.8D-10, 6.3D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.362979 1 Pb py 18 -0.353181 1 Pb pz 11 -0.301999 1 Pb py 12 0.293855 1 Pb pz 20 0.192566 1 Pb py 21 -0.187379 1 Pb pz 14 0.174049 1 Pb py 15 -0.169350 1 Pb pz 74 -0.108125 2 Br py 75 0.105212 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.196849D-01 MO Center= -6.1D-01, 3.7D-09, 3.8D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.522435 1 Pb px 19 0.464927 1 Pb px 10 -0.388639 1 Pb px 73 0.311881 2 Br px 5 0.297215 1 Pb s 79 0.256978 2 Br px 13 0.226472 1 Pb px 64 -0.159536 2 Br s 63 -0.153048 2 Br s 3 -0.132154 1 Pb s Vector 32 Occ=0.000000D+00 E=-1.242259D-01 MO Center= 2.9D-01, -2.2D-08, -2.3D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.597060 2 Br s 6 2.906547 1 Pb s 5 -1.888273 1 Pb s 34 -1.092546 1 Pb dxx 37 -0.949031 1 Pb dyy 39 -0.949955 1 Pb dzz 19 -0.768834 1 Pb px 106 -0.706155 2 Br dyy 108 -0.707402 2 Br dzz 82 -0.650490 2 Br px Vector 33 Occ=0.000000D+00 E=-8.263174D-02 MO Center= 2.8D+00, -1.8D-07, -1.8D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.725638 1 Pb s 82 -1.380182 2 Br px 5 -1.099005 1 Pb s 34 -0.874946 1 Pb dxx 37 -0.584773 1 Pb dyy 39 -0.585180 1 Pb dzz 19 -0.497251 1 Pb px 66 -0.484087 2 Br s 103 0.375470 2 Br dxx 65 0.343524 2 Br s Vector 34 Occ=0.000000D+00 E=-8.060931D-02 MO Center= 1.7D+00, -5.2D-09, -4.9D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.908246 2 Br py 84 -0.884441 2 Br pz 80 -0.585336 2 Br py 81 0.570022 2 Br pz 74 -0.446457 2 Br py 75 0.434829 2 Br pz 17 -0.426317 1 Pb py 18 0.415074 1 Pb pz 127 0.240460 2 Br fyzz 125 0.238959 2 Br fyyy Vector 35 Occ=0.000000D+00 E=-7.548911D-02 MO Center= 2.0D+00, 1.8D-07, 1.8D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.009465 2 Br pz 83 0.982904 2 Br py 81 -0.627504 2 Br pz 80 -0.610965 2 Br py 75 -0.517150 2 Br pz 74 -0.503472 2 Br py 128 0.267033 2 Br fzzz 126 0.265445 2 Br fyyz 125 0.260019 2 Br fyyy 127 0.258296 2 Br fyzz Vector 36 Occ=0.000000D+00 E=-6.129178D-02 MO Center= -1.2D+00, -1.5D-08, -1.6D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.978042 1 Pb px 6 -1.203992 1 Pb s 79 1.105549 2 Br px 34 0.918292 1 Pb dxx 5 0.805673 1 Pb s 16 -0.800275 1 Pb px 103 -0.781499 2 Br dxx 37 0.471172 1 Pb dyy 39 0.470859 1 Pb dzz 73 0.407576 2 Br px Vector 37 Occ=0.000000D+00 E=-4.273441D-02 MO Center= -7.2D-01, 4.5D-10, 5.7D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.420450 1 Pb py 21 -1.382570 1 Pb pz 17 -1.156169 1 Pb py 18 1.125346 1 Pb pz 83 -0.740932 2 Br py 84 0.721177 2 Br pz 56 0.292040 1 Pb fyyy 58 0.284510 1 Pb fyzz 59 -0.284484 1 Pb fzzz 51 0.278465 1 Pb fxxy Vector 38 Occ=0.000000D+00 E=-2.972905D-02 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.328638 1 Pb pz 20 1.293180 1 Pb py 18 -1.049105 1 Pb pz 17 -1.021096 1 Pb py 84 -0.587690 2 Br pz 83 -0.572001 2 Br py 36 -0.333955 1 Pb dxz 35 -0.325056 1 Pb dxy 105 0.319821 2 Br dxz 104 0.311297 2 Br dxy Vector 39 Occ=0.000000D+00 E=-1.895690D-02 MO Center= 6.2D-01, 4.1D-08, 4.2D-08, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.096656 1 Pb dyz 107 1.040876 2 Br dyz 6 0.595922 1 Pb s 26 -0.301023 1 Pb dyz 5 -0.236581 1 Pb s 34 -0.157177 1 Pb dxx 54 0.155881 1 Pb fxyz 95 0.150864 2 Br dyz 65 0.149894 2 Br s 123 -0.150001 2 Br fxyz Vector 40 Occ=0.000000D+00 E=-1.846049D-02 MO Center= 6.1D-01, 1.7D-08, 1.8D-08, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.550439 1 Pb dyy 39 -0.550437 1 Pb dzz 106 0.517698 2 Br dyy 108 -0.517696 2 Br dzz 25 -0.155813 1 Pb dyy 27 0.155815 1 Pb dzz 94 0.075064 2 Br dyy 96 -0.075065 2 Br dzz 122 -0.074284 2 Br fxyy 124 0.074285 2 Br fxzz Vector 41 Occ=0.000000D+00 E= 2.599406D-03 MO Center= 7.1D-01, -1.8D-08, -1.8D-08, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.838996 1 Pb pz 17 0.814489 1 Pb py 21 -0.727632 1 Pb pz 20 -0.706673 1 Pb py 105 0.631405 2 Br dxz 104 0.612443 2 Br dxy 36 -0.599044 1 Pb dxz 35 -0.581216 1 Pb dxy 84 0.246919 2 Br pz 83 0.239792 2 Br py Vector 42 Occ=0.000000D+00 E= 2.912090D-03 MO Center= 7.8D-01, -1.5D-08, -1.5D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.706741 1 Pb py 104 0.707379 2 Br dxy 18 -0.685369 1 Pb pz 105 -0.686605 2 Br dxz 35 -0.611421 1 Pb dxy 36 0.593322 1 Pb dxz 20 -0.516936 1 Pb py 21 0.500957 1 Pb pz 23 0.242021 1 Pb dxy 24 -0.234856 1 Pb dxz Vector 43 Occ=0.000000D+00 E= 6.397069D-02 MO Center= 5.4D-01, 5.4D-09, 5.6D-09, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.817899 2 Br s 66 2.899868 2 Br s 6 -2.699040 1 Pb s 106 -1.841568 2 Br dyy 108 -1.834282 2 Br dzz 100 -1.163542 2 Br dyy 64 -1.157380 2 Br s 102 -1.162982 2 Br dzz 16 -1.115195 1 Pb px 37 1.014521 1 Pb dyy Vector 44 Occ=0.000000D+00 E= 6.720877D-02 MO Center= 3.4D-01, 1.4D-09, 1.4D-09, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.796461 1 Pb dyy 39 -0.796755 1 Pb dzz 106 -0.624075 2 Br dyy 108 0.624221 2 Br dzz 25 -0.165445 1 Pb dyy 27 0.165457 1 Pb dzz 53 -0.107524 1 Pb fxyy 55 0.107498 1 Pb fxzz 31 -0.079834 1 Pb dyy 33 0.079807 1 Pb dzz Vector 45 Occ=0.000000D+00 E= 6.811889D-02 MO Center= 3.3D-01, 1.2D-09, 1.2D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.548821 1 Pb dyz 6 1.505089 1 Pb s 107 1.206551 2 Br dyz 65 -0.849312 2 Br s 39 -0.597378 1 Pb dzz 37 -0.555364 1 Pb dyy 5 -0.492601 1 Pb s 16 0.400978 1 Pb px 26 0.306947 1 Pb dyz 79 0.280821 2 Br px Vector 46 Occ=0.000000D+00 E= 9.004254D-02 MO Center= 4.4D-01, 8.7D-09, 8.9D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.315439 1 Pb s 5 -4.524280 1 Pb s 66 4.044912 2 Br s 37 -3.950749 1 Pb dyy 39 -3.945086 1 Pb dzz 34 -2.807488 1 Pb dxx 82 -1.487190 2 Br px 106 -1.343187 2 Br dyy 108 -1.347097 2 Br dzz 79 1.284785 2 Br px Vector 47 Occ=0.000000D+00 E= 1.283794D-01 MO Center= 2.4D+00, -3.7D-08, -3.8D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.386571 1 Pb s 65 3.185135 2 Br s 66 3.011955 2 Br s 103 -2.536452 2 Br dxx 5 -2.375335 1 Pb s 34 -1.875861 1 Pb dxx 73 -1.871339 2 Br px 37 -1.852113 1 Pb dyy 39 -1.851845 1 Pb dzz 16 1.613058 1 Pb px Vector 48 Occ=0.000000D+00 E= 1.438426D-01 MO Center= 1.3D+00, 1.4D-08, 1.5D-08, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.452621 2 Br pz 75 1.414597 2 Br pz 80 1.412028 2 Br py 74 1.375082 2 Br py 36 1.260754 1 Pb dxz 35 1.225708 1 Pb dxy 121 -1.046363 2 Br fxxz 105 1.015538 2 Br dxz 120 -1.017146 2 Br fxxy 104 0.987324 2 Br dxy Vector 49 Occ=0.000000D+00 E= 1.448877D-01 MO Center= 1.3D+00, 4.2D-09, 4.8D-09, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.567152 2 Br py 81 -1.523667 2 Br pz 74 1.503942 2 Br py 75 -1.462198 2 Br pz 35 1.221221 1 Pb dxy 36 -1.187159 1 Pb dxz 120 -1.109113 2 Br fxxy 121 1.078315 2 Br fxxz 83 -0.966934 2 Br py 104 0.962481 2 Br dxy Vector 50 Occ=0.000000D+00 E= 1.724859D-01 MO Center= -1.5D-01, -5.4D-10, -5.5D-10, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.610563 1 Pb s 34 -4.447712 1 Pb dxx 5 -3.037201 1 Pb s 37 -2.046707 1 Pb dyy 39 -2.046698 1 Pb dzz 73 1.578072 2 Br px 119 -1.317891 2 Br fxxx 103 1.144103 2 Br dxx 16 -1.112380 1 Pb px 122 -1.070675 2 Br fxyy Vector 51 Occ=0.000000D+00 E= 1.893593D-01 MO Center= 5.3D-01, -5.5D-09, -5.8D-09, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.657885 2 Br py 81 -2.586927 2 Br pz 74 1.766177 2 Br py 75 -1.719047 2 Br pz 35 -1.555145 1 Pb dxy 36 1.513629 1 Pb dxz 125 -1.289122 2 Br fyyy 127 -1.280007 2 Br fyzz 128 1.254967 2 Br fzzz 126 1.245078 2 Br fyyz Vector 52 Occ=0.000000D+00 E= 1.940193D-01 MO Center= 6.3D-01, 1.3D-08, 1.3D-08, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.689703 2 Br pz 80 2.617937 2 Br py 75 1.808262 2 Br pz 74 1.759991 2 Br py 36 -1.461627 1 Pb dxz 35 -1.422625 1 Pb dxy 126 -1.316166 2 Br fyyz 128 -1.307682 2 Br fzzz 127 -1.281754 2 Br fyzz 125 -1.272546 2 Br fyyy Vector 53 Occ=0.000000D+00 E= 2.777523D-01 MO Center= 5.6D-01, -2.4D-09, -2.5D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.150103 2 Br px 34 5.245004 1 Pb dxx 103 -5.115053 2 Br dxx 16 4.453698 1 Pb px 5 3.269292 1 Pb s 6 -2.873812 1 Pb s 65 -2.279327 2 Br s 37 2.189919 1 Pb dyy 39 2.189770 1 Pb dzz 122 -1.740997 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.531196D-01 MO Center= 7.3D-02, -3.7D-10, -3.8D-10, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.201641 1 Pb pz 17 2.141257 1 Pb py 52 -1.488736 1 Pb fxxz 51 -1.447829 1 Pb fxxy 21 -0.978671 1 Pb pz 20 -0.951824 1 Pb py 105 -0.911804 2 Br dxz 104 -0.886677 2 Br dxy 57 -0.845060 1 Pb fyyz 58 -0.825844 1 Pb fyzz Vector 55 Occ=0.000000D+00 E= 3.564898D-01 MO Center= 4.2D-01, -1.2D-11, -8.6D-11, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.822848 1 Pb py 18 -1.772609 1 Pb pz 51 -1.399049 1 Pb fxxy 52 1.360580 1 Pb fxxz 104 -1.135667 2 Br dxy 105 1.104529 2 Br dxz 98 0.887168 2 Br dxy 20 -0.880723 1 Pb py 99 -0.862839 2 Br dxz 21 0.856465 1 Pb pz Vector 56 Occ=0.000000D+00 E= 3.965903D-01 MO Center= 6.0D-01, -1.6D-09, -1.8D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.533069 2 Br px 16 7.935206 1 Pb px 65 -4.494552 2 Br s 34 4.002265 1 Pb dxx 103 -3.393374 2 Br dxx 6 2.463736 1 Pb s 73 2.161322 2 Br px 119 -1.861060 2 Br fxxx 122 -1.870218 2 Br fxyy 124 -1.869673 2 Br fxzz Vector 57 Occ=0.000000D+00 E= 4.018323D-01 MO Center= 6.5D-01, 5.6D-09, 5.7D-09, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.467769 1 Pb pz 17 2.398238 1 Pb py 105 1.603765 2 Br dxz 104 1.558895 2 Br dxy 59 -1.053624 1 Pb fzzz 56 -1.025919 1 Pb fyyy 99 -0.989256 2 Br dxz 57 -0.983504 1 Pb fyyz 98 -0.961591 2 Br dxy 58 -0.949694 1 Pb fyzz Vector 58 Occ=0.000000D+00 E= 4.022514D-01 MO Center= 3.2D-01, 3.8D-09, 4.2D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.763321 1 Pb py 18 -2.686040 1 Pb pz 104 1.454513 2 Br dxy 105 -1.413559 2 Br dxz 58 -1.208708 1 Pb fyzz 56 -1.182734 1 Pb fyyy 57 1.177181 1 Pb fyyz 59 1.148948 1 Pb fzzz 98 -0.882436 2 Br dxy 99 0.857576 2 Br dxz Vector 59 Occ=0.000000D+00 E= 4.166379D-01 MO Center= 2.2D-01, -5.3D-09, -5.5D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.775292 1 Pb fxyz 123 -1.765134 2 Br fxyz 107 -0.884310 2 Br dyz 6 -0.790656 1 Pb s 101 0.735072 2 Br dyz 44 0.445285 1 Pb fxyz 65 -0.404313 2 Br s 5 0.355615 1 Pb s 34 0.268880 1 Pb dxx 113 0.236131 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.209521D-01 MO Center= 3.0D-01, -2.7D-09, -2.7D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.355837 1 Pb fxyy 55 -1.355878 1 Pb fxzz 122 -0.887382 2 Br fxyy 124 0.887397 2 Br fxzz 106 -0.481571 2 Br dyy 108 0.481580 2 Br dzz 100 0.416731 2 Br dyy 102 -0.416713 2 Br dzz 43 0.220928 1 Pb fxyy 45 -0.220938 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.379611D-01 MO Center= 1.5D+00, -2.6D-09, -2.7D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.172959 2 Br dyz 107 -1.709212 2 Br dyz 54 -1.025707 1 Pb fxyz 65 -0.361091 2 Br s 123 0.349987 2 Br fxyz 89 -0.320043 2 Br dyz 6 -0.303407 1 Pb s 16 0.282556 1 Pb px 79 0.246027 2 Br px 34 0.225532 1 Pb dxx Vector 62 Occ=0.000000D+00 E= 4.385007D-01 MO Center= 1.5D+00, -5.4D-09, -5.5D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.069308 2 Br dyy 102 -1.069258 2 Br dzz 106 -0.834080 2 Br dyy 108 0.834104 2 Br dzz 53 -0.571924 1 Pb fxyy 55 0.571912 1 Pb fxzz 122 0.218294 2 Br fxyy 124 -0.218303 2 Br fxzz 88 -0.158252 2 Br dyy 90 0.158251 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.448938D-01 MO Center= -6.9D-01, 3.9D-09, 4.0D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.593562 1 Pb fyyz 58 -1.468952 1 Pb fyzz 59 -0.517331 1 Pb fzzz 56 0.475332 1 Pb fyyy 126 0.321607 2 Br fyyz 127 -0.297338 2 Br fyzz 47 0.260350 1 Pb fyyz 48 -0.240344 1 Pb fyzz 128 -0.093258 2 Br fzzz 125 0.084784 2 Br fyyy Vector 64 Occ=0.000000D+00 E= 4.596938D-01 MO Center= -6.7D-01, 1.5D-10, 1.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.548044 1 Pb fyzz 57 1.423506 1 Pb fyyz 56 -0.545903 1 Pb fyyy 59 -0.505174 1 Pb fzzz 127 0.363088 2 Br fyzz 126 0.336154 2 Br fyyz 48 0.256691 1 Pb fyzz 47 0.236016 1 Pb fyyz 99 0.107213 2 Br dxz 98 0.104308 2 Br dxy Vector 65 Occ=0.000000D+00 E= 4.993136D-01 MO Center= 8.4D-01, 1.3D-10, 1.6D-10, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.521356 1 Pb px 6 7.121249 1 Pb s 65 -6.228471 2 Br s 79 4.813941 2 Br px 103 -3.487412 2 Br dxx 73 -2.631102 2 Br px 53 -1.900606 1 Pb fxyy 55 -1.899732 1 Pb fxzz 34 1.882915 1 Pb dxx 97 1.724302 2 Br dxx Vector 66 Occ=0.000000D+00 E= 5.541817D-01 MO Center= 9.9D-01, -3.2D-09, -3.8D-09, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.345254 2 Br fxxy 121 1.308872 2 Br fxxz 74 1.280105 2 Br py 75 -1.245471 2 Br pz 98 -1.142919 2 Br dxy 99 1.112008 2 Br dxz 104 0.964584 2 Br dxy 105 -0.938494 2 Br dxz 51 -0.693316 1 Pb fxxy 52 0.674558 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.582411D-01 MO Center= 1.0D+00, 1.8D-08, 1.9D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 -1.374239 2 Br fxxz 120 -1.337074 2 Br fxxy 75 1.317180 2 Br pz 74 1.281571 2 Br py 99 -1.144470 2 Br dxz 98 -1.113521 2 Br dxy 105 0.984843 2 Br dxz 104 0.958212 2 Br dxy 72 0.692673 2 Br pz 52 -0.680860 1 Pb fxxz Vector 68 Occ=0.000000D+00 E= 6.118882D-01 MO Center= 1.7D+00, 4.5D-09, 4.6D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.910107 2 Br fyyz 127 -1.760378 2 Br fyzz 128 -0.617721 2 Br fzzz 125 0.567288 2 Br fyyy 57 -0.309309 1 Pb fyyz 58 0.285550 1 Pb fyzz 116 -0.239659 2 Br fyyz 117 0.219895 2 Br fyzz 59 0.094017 1 Pb fzzz 118 0.089800 2 Br fzzz Vector 69 Occ=0.000000D+00 E= 6.125109D-01 MO Center= 1.7D+00, 4.5D-09, 4.6D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.877067 2 Br fyzz 126 1.727127 2 Br fyyz 125 -0.641622 2 Br fyyy 128 -0.592117 2 Br fzzz 58 -0.336691 1 Pb fyzz 57 -0.310545 1 Pb fyyz 117 -0.249175 2 Br fyzz 116 -0.229834 2 Br fyyz 56 0.106011 1 Pb fyyy 59 0.097113 1 Pb fzzz Vector 70 Occ=0.000000D+00 E= 6.754006D-01 MO Center= 2.0D+00, -4.7D-08, -4.8D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 22.720410 2 Br s 6 10.561207 1 Pb s 64 -7.438103 2 Br s 97 -6.490817 2 Br dxx 103 -6.077260 2 Br dxx 100 -5.867320 2 Br dyy 102 -5.866743 2 Br dzz 66 5.279161 2 Br s 106 -4.910722 2 Br dyy 108 -4.911361 2 Br dzz Vector 71 Occ=0.000000D+00 E= 6.894096D-01 MO Center= 1.2D+00, 1.2D-09, 1.3D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.969445 2 Br fxyz 54 2.127573 1 Pb fxyz 6 1.178790 1 Pb s 5 -0.482478 1 Pb s 44 0.481240 1 Pb fxyz 38 0.449166 1 Pb dyz 107 -0.414686 2 Br dyz 113 -0.396497 2 Br fxyz 37 -0.291972 1 Pb dyy 39 -0.279571 1 Pb dzz Vector 72 Occ=0.000000D+00 E= 6.901966D-01 MO Center= 1.2D+00, 7.1D-10, 7.3D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.978697 2 Br fxyy 124 -1.978751 2 Br fxzz 53 1.072565 1 Pb fxyy 55 -1.072639 1 Pb fxzz 43 0.244954 1 Pb fxyy 45 -0.244970 1 Pb fxzz 37 0.227618 1 Pb dyy 39 -0.227419 1 Pb dzz 106 -0.209285 2 Br dyy 108 0.209330 2 Br dzz Vector 73 Occ=0.000000D+00 E= 7.346056D-01 MO Center= 3.2D-01, -2.2D-08, -2.2D-08, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.840345 1 Pb s 5 -9.919071 1 Pb s 37 -5.900282 1 Pb dyy 39 -5.894515 1 Pb dzz 73 -4.552236 2 Br px 34 -4.017456 1 Pb dxx 119 3.412918 2 Br fxxx 65 2.689065 2 Br s 70 -2.339871 2 Br px 97 -1.608252 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.705387D-01 MO Center= 1.2D+00, -7.9D-10, 3.1D-09, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.986295 2 Br py 75 -6.799431 2 Br pz 71 3.688254 2 Br py 120 -3.639651 2 Br fxxy 72 -3.589603 2 Br pz 121 3.542284 2 Br fxxz 125 -3.464903 2 Br fyyy 127 -3.458495 2 Br fyzz 126 3.365461 2 Br fyyz 128 3.372413 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.717482D-01 MO Center= -7.7D-01, -1.6D-08, -2.2D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 35.635692 1 Pb s 5 -16.830858 1 Pb s 34 -13.034806 1 Pb dxx 37 -9.175541 1 Pb dyy 39 -9.164064 1 Pb dzz 65 7.984155 2 Br s 16 -5.447419 1 Pb px 79 -2.549875 2 Br px 33 -2.325209 1 Pb dzz 31 -2.306534 1 Pb dyy Vector 76 Occ=0.000000D+00 E= 7.751576D-01 MO Center= 1.1D+00, 6.1D-08, 6.3D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.835125 2 Br pz 74 6.652270 2 Br py 72 3.606881 2 Br pz 121 -3.580211 2 Br fxxz 71 3.510389 2 Br py 120 -3.484454 2 Br fxxy 126 -3.400368 2 Br fyyz 128 -3.394044 2 Br fzzz 125 -3.303060 2 Br fyyy 127 -3.309919 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.929952D-01 MO Center= -3.0D-01, 2.2D-08, 2.3D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.737748 1 Pb s 5 -9.183688 1 Pb s 37 -5.349939 1 Pb dyy 39 -5.312346 1 Pb dzz 65 -5.042922 2 Br s 79 3.981399 2 Br px 16 3.868485 1 Pb px 73 3.454180 2 Br px 34 -3.044474 1 Pb dxx 32 -2.242205 1 Pb dyz Vector 78 Occ=0.000000D+00 E= 8.007459D-01 MO Center= -8.0D-01, 6.6D-09, 6.8D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.510328 1 Pb dyy 33 -1.510899 1 Pb dzz 37 -0.949796 1 Pb dyy 39 0.946683 1 Pb dzz 25 -0.708291 1 Pb dyy 27 0.708315 1 Pb dzz 106 0.175220 2 Br dyy 108 -0.175190 2 Br dzz 32 0.082039 1 Pb dyz 100 -0.075914 2 Br dyy Vector 79 Occ=0.000000D+00 E= 8.084125D-01 MO Center= -1.6D-02, -7.6D-09, -6.8D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.289555 2 Br py 75 -3.200245 2 Br pz 80 2.250165 2 Br py 81 -2.189115 2 Br pz 35 -2.160510 1 Pb dxy 125 -2.123099 2 Br fyyy 127 -2.120533 2 Br fyzz 36 2.101967 1 Pb dxz 126 2.062766 2 Br fyyz 128 2.065553 2 Br fzzz Vector 80 Occ=0.000000D+00 E= 8.124904D-01 MO Center= -1.1D-02, -8.1D-09, -8.4D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.487659 2 Br pz 74 3.393254 2 Br py 81 2.339102 2 Br pz 80 2.275752 2 Br py 126 -2.213437 2 Br fyyz 128 -2.208086 2 Br fzzz 36 -2.169771 1 Pb dxz 125 -2.148148 2 Br fyyy 127 -2.153958 2 Br fyzz 35 -2.110947 1 Pb dxy Vector 81 Occ=0.000000D+00 E= 8.133321D-01 MO Center= -2.1D-01, 2.2D-10, -2.5D-10, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 39.749838 1 Pb s 5 -17.125062 1 Pb s 37 -9.784504 1 Pb dyy 39 -9.816066 1 Pb dzz 34 -7.685957 1 Pb dxx 79 5.252643 2 Br px 73 4.903407 2 Br px 16 3.460448 1 Pb px 122 -2.994464 2 Br fxyy 124 -2.996703 2 Br fxzz Vector 82 Occ=0.000000D+00 E= 8.638657D-01 MO Center= 9.9D-01, -5.8D-09, -5.9D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.614557 1 Pb s 5 -13.096374 1 Pb s 34 -9.950079 1 Pb dxx 79 -9.992942 2 Br px 37 -7.150882 1 Pb dyy 39 -7.156183 1 Pb dzz 16 -5.784361 1 Pb px 73 -5.620822 2 Br px 122 5.571293 2 Br fxyy 124 5.571167 2 Br fxzz Vector 83 Occ=0.000000D+00 E= 9.744985D-01 MO Center= 7.2D-01, -1.3D-09, -1.4D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.466776 2 Br fxxy 121 -2.400385 2 Br fxxz 29 -1.606384 1 Pb dxy 30 1.563147 1 Pb dxz 74 -1.378580 2 Br py 75 1.341463 2 Br pz 51 -0.811650 1 Pb fxxy 52 0.789824 1 Pb fxxz 23 0.715806 1 Pb dxy 71 -0.719187 2 Br py Vector 84 Occ=0.000000D+00 E= 9.762597D-01 MO Center= 7.6D-01, -9.6D-10, -9.9D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.498297 2 Br fxxz 120 2.431062 2 Br fxxy 30 -1.559804 1 Pb dxz 29 -1.517829 1 Pb dxy 75 -1.383183 2 Br pz 74 -1.345972 2 Br py 52 -0.875447 1 Pb fxxz 51 -0.851867 1 Pb fxxy 72 -0.722111 2 Br pz 24 0.699272 1 Pb dxz Vector 85 Occ=0.000000D+00 E= 1.294495D+00 MO Center= 5.5D-01, -8.3D-10, -8.5D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.015501 1 Pb s 65 -7.633624 2 Br s 5 -6.927750 1 Pb s 16 5.936491 1 Pb px 73 -5.000241 2 Br px 37 -3.956120 1 Pb dyy 39 -3.956273 1 Pb dzz 119 3.195869 2 Br fxxx 53 -3.002851 1 Pb fxyy 55 -3.002735 1 Pb fxzz Vector 86 Occ=0.000000D+00 E= 1.377623D+00 MO Center= -7.7D-01, 2.5D-10, -9.8D-10, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.007755 1 Pb py 15 -3.901049 1 Pb pz 51 -3.532283 1 Pb fxxy 52 3.438226 1 Pb fxxz 56 -3.413120 1 Pb fyyy 58 -3.427603 1 Pb fyzz 57 3.337558 1 Pb fyyz 59 3.321837 1 Pb fzzz 17 2.966666 1 Pb py 18 -2.887669 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.400201D+00 MO Center= -7.7D-01, 9.3D-07, 9.5D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.016408 1 Pb pz 14 3.909435 1 Pb py 52 -3.545628 1 Pb fxxz 51 -3.451204 1 Pb fxxy 57 -3.439148 1 Pb fyyz 59 -3.444817 1 Pb fzzz 56 -3.353229 1 Pb fyyy 58 -3.347082 1 Pb fyzz 18 2.995376 1 Pb pz 17 2.915608 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.401548D+00 MO Center= 1.6D+00, -9.4D-07, -9.7D-07, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 57.613235 2 Br s 97 -17.852085 2 Br dxx 64 -17.457251 2 Br s 100 -16.913779 2 Br dyy 102 -16.913886 2 Br dzz 6 15.903395 1 Pb s 103 -8.186580 2 Br dxx 106 -7.506094 2 Br dyy 108 -7.506047 2 Br dzz 66 5.748510 2 Br s Vector 89 Occ=0.000000D+00 E= 1.568402D+00 MO Center= 2.7D-01, 3.6D-11, 9.1D-12, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 19.711294 2 Br s 64 -6.228169 2 Br s 100 -5.788349 2 Br dyy 102 -5.788120 2 Br dzz 16 5.428608 1 Pb px 50 -5.239272 1 Pb fxxx 97 -5.107624 2 Br dxx 53 -4.586292 1 Pb fxyy 55 -4.584618 1 Pb fxzz 13 4.419463 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.774228D+00 MO Center= 1.6D+00, 3.6D-08, 3.7D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.429007 2 Br dyz 101 -2.345229 2 Br dyz 113 -2.259538 2 Br fxyz 123 1.406003 2 Br fxyz 107 0.969138 2 Br dyz 44 0.934328 1 Pb fxyz 6 0.714192 1 Pb s 89 -0.707537 2 Br dyz 54 -0.312133 1 Pb fxyz 5 -0.210076 1 Pb s Vector 91 Occ=0.000000D+00 E= 1.774446D+00 MO Center= 1.6D+00, 4.0D-08, 4.2D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.221220 2 Br dyy 96 -1.221230 2 Br dzz 100 -1.179261 2 Br dyy 102 1.179209 2 Br dzz 112 -1.114108 2 Br fxyy 114 1.114126 2 Br fxzz 122 0.693952 2 Br fxyy 124 -0.693954 2 Br fxzz 106 0.486968 2 Br dyy 108 -0.486996 2 Br dzz Vector 92 Occ=0.000000D+00 E= 1.798693D+00 MO Center= 1.6D+00, -1.1D-07, -1.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.978607 2 Br dxy 92 1.919818 2 Br dxy 99 1.925402 2 Br dxz 74 1.890085 2 Br py 93 -1.868192 2 Br dxz 75 -1.839226 2 Br pz 71 1.077220 2 Br py 72 -1.048233 2 Br pz 104 1.000047 2 Br dxy 105 -0.973153 2 Br dxz Vector 93 Occ=0.000000D+00 E= 1.803143D+00 MO Center= 1.6D+00, -3.3D-07, -3.4D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -2.002421 2 Br dxz 98 -1.948565 2 Br dxy 93 1.934041 2 Br dxz 92 1.882025 2 Br dxy 75 1.748438 2 Br pz 74 1.701446 2 Br py 105 1.007790 2 Br dxz 72 0.997045 2 Br pz 104 0.980687 2 Br dxy 71 0.970249 2 Br py Vector 94 Occ=0.000000D+00 E= 1.805245D+00 MO Center= 1.6D+00, 2.1D-07, 2.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 4.520940 2 Br fxyz 123 -3.012771 2 Br fxyz 44 -1.590124 1 Pb fxyz 95 1.278798 2 Br dyz 101 -1.258062 2 Br dyz 6 -1.171945 1 Pb s 54 0.598590 1 Pb fxyz 107 0.529829 2 Br dyz 5 0.379564 1 Pb s 89 -0.369784 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.805905D+00 MO Center= 1.6D+00, -1.6D-08, -1.6D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.286614 2 Br fxyy 114 -2.286850 2 Br fxzz 122 -1.526559 2 Br fxyy 124 1.526549 2 Br fxzz 43 -0.781085 1 Pb fxyy 45 0.780947 1 Pb fxzz 94 0.626583 2 Br dyy 96 -0.626571 2 Br dzz 100 -0.616681 2 Br dyy 102 0.616862 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.813367D+00 MO Center= 1.6D+00, 8.3D-08, 8.6D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.406226 2 Br fyzz 116 2.206587 2 Br fyyz 127 -1.564974 2 Br fyzz 126 -1.434420 2 Br fyyz 115 -0.801363 2 Br fyyy 118 -0.734785 2 Br fzzz 48 0.585419 1 Pb fyzz 47 0.535805 1 Pb fyyz 125 0.529527 2 Br fyyy 128 0.486242 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.813684D+00 MO Center= 1.6D+00, 8.9D-08, 9.2D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.426429 2 Br fyyz 117 -2.226444 2 Br fyzz 126 -1.568133 2 Br fyyz 127 1.436945 2 Br fyzz 118 -0.793819 2 Br fzzz 115 0.726676 2 Br fyyy 47 0.584229 1 Pb fyyz 48 -0.537158 1 Pb fyzz 128 0.535877 2 Br fzzz 125 -0.492536 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.877853D+00 MO Center= -5.2D-01, 1.1D-09, 1.1D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.796035 1 Pb fyzz 47 1.651954 1 Pb fyyz 58 -1.105732 1 Pb fyzz 57 -1.023911 1 Pb fyyz 117 -0.831219 2 Br fyzz 116 -0.768525 2 Br fyyz 46 -0.645725 1 Pb fyyy 49 -0.598956 1 Pb fzzz 127 0.561884 2 Br fyzz 126 0.515003 2 Br fyyz Vector 99 Occ=0.000000D+00 E= 1.879657D+00 MO Center= -5.4D-01, 1.8D-09, 2.0D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.889640 1 Pb fyyz 48 -1.747437 1 Pb fyzz 57 -0.976602 1 Pb fyyz 58 0.891636 1 Pb fyzz 116 -0.749258 2 Br fyyz 117 0.687546 2 Br fyzz 126 0.623240 2 Br fyyz 127 -0.580156 2 Br fyzz 49 -0.560400 1 Pb fzzz 46 0.511112 1 Pb fyyy Vector 100 Occ=0.000000D+00 E= 1.898252D+00 MO Center= 1.9D+00, -2.7D-09, -2.8D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.693113 2 Br fxxy 111 -2.620704 2 Br fxxz 120 -2.381754 2 Br fxxy 121 2.317692 2 Br fxxz 115 -0.739563 2 Br fyyy 104 0.728143 2 Br dxy 117 -0.727184 2 Br fyzz 118 0.720025 2 Br fzzz 105 -0.708566 2 Br dxz 116 0.706526 2 Br fyyz Vector 101 Occ=0.000000D+00 E= 1.901623D+00 MO Center= 1.8D+00, -5.0D-09, -5.1D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.695960 2 Br fxxz 110 2.623446 2 Br fxxy 121 -2.406240 2 Br fxxz 120 -2.341544 2 Br fxxy 116 -0.750129 2 Br fyyz 118 -0.740772 2 Br fzzz 117 -0.730717 2 Br fyzz 105 0.721787 2 Br dxz 115 -0.720616 2 Br fyyy 104 0.702373 2 Br dxy Vector 102 Occ=0.000000D+00 E= 1.917639D+00 MO Center= 3.8D-01, 8.9D-10, 8.1D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.709216 1 Pb s 5 -18.741122 1 Pb s 34 -15.050869 1 Pb dxx 37 -13.257533 1 Pb dyy 39 -13.261418 1 Pb dzz 31 -5.588410 1 Pb dyy 33 -5.587193 1 Pb dzz 28 -5.535175 1 Pb dxx 4 -5.323826 1 Pb s 16 -4.843476 1 Pb px Vector 103 Occ=0.000000D+00 E= 1.930347D+00 MO Center= -2.8D-01, 5.0D-10, 5.2D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.946862 1 Pb fxyy 45 -1.946827 1 Pb fxzz 53 -1.327256 1 Pb fxyy 55 1.327638 1 Pb fxzz 112 1.325496 2 Br fxyy 114 -1.325900 2 Br fxzz 122 -1.213344 2 Br fxyy 124 1.213579 2 Br fxzz 37 -0.117267 1 Pb dyy 39 0.114508 1 Pb dzz Vector 104 Occ=0.000000D+00 E= 1.931106D+00 MO Center= 2.4D-02, 1.8D-09, 1.8D-09, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 39.123365 1 Pb s 5 -13.908754 1 Pb s 34 -10.965222 1 Pb dxx 37 -9.819304 1 Pb dyy 39 -9.814340 1 Pb dzz 31 -4.114388 1 Pb dyy 33 -4.115967 1 Pb dzz 28 -4.046783 1 Pb dxx 4 -3.872168 1 Pb s 16 -3.386162 1 Pb px Vector 105 Occ=0.000000D+00 E= 2.025308D+00 MO Center= -6.4D-01, 3.9D-10, -4.6D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.909914 1 Pb fxxy 42 -1.858371 1 Pb fxxz 51 -1.769862 1 Pb fxxy 52 1.722096 1 Pb fxxz 74 1.279235 2 Br py 75 -1.244658 2 Br pz 110 -0.892201 2 Br fxxy 111 0.868107 2 Br fxxz 98 -0.739960 2 Br dxy 120 0.738950 2 Br fxxy Vector 106 Occ=0.000000D+00 E= 2.049896D+00 MO Center= -6.6D-01, 4.4D-08, 4.5D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.935694 1 Pb fxxz 41 1.883453 1 Pb fxxy 52 -1.745014 1 Pb fxxz 51 -1.697922 1 Pb fxxy 75 1.075914 2 Br pz 74 1.046953 2 Br py 111 -0.798657 2 Br fxxz 110 -0.777126 2 Br fxxy 121 0.771068 2 Br fxxz 120 0.750235 2 Br fxxy Vector 107 Occ=0.000000D+00 E= 2.094604D+00 MO Center= 1.2D+00, -1.8D-08, -1.9D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 53.529369 1 Pb s 5 -17.530574 1 Pb s 73 16.499902 2 Br px 37 -12.306567 1 Pb dyy 39 -12.306659 1 Pb dzz 65 -11.828915 2 Br s 34 -10.321189 1 Pb dxx 70 9.455117 2 Br px 122 -7.639855 2 Br fxyy 124 -7.639712 2 Br fxzz Vector 108 Occ=0.000000D+00 E= 2.113857D+00 MO Center= 1.9D+00, 5.9D-10, 5.8D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.229193 2 Br py 75 -18.704210 2 Br pz 71 11.010414 2 Br py 72 -10.709815 2 Br pz 77 -6.418535 2 Br py 78 6.243299 2 Br pz 120 -6.237892 2 Br fxxy 125 -6.119489 2 Br fyyy 127 -6.113913 2 Br fyzz 121 6.067593 2 Br fxxz Vector 109 Occ=0.000000D+00 E= 2.116907D+00 MO Center= -1.2D-02, -4.5D-08, -4.6D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 69.064690 1 Pb s 5 -21.646691 1 Pb s 37 -16.521061 1 Pb dyy 39 -16.521475 1 Pb dzz 34 -15.363386 1 Pb dxx 28 -8.114506 1 Pb dxx 4 -7.382446 1 Pb s 31 -7.069022 1 Pb dyy 33 -7.068852 1 Pb dzz 65 -3.442451 2 Br s Vector 110 Occ=0.000000D+00 E= 2.117256D+00 MO Center= 1.9D+00, 3.9D-08, 4.0D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.218778 2 Br pz 74 18.694067 2 Br py 72 11.005265 2 Br pz 71 10.704800 2 Br py 78 -6.418838 2 Br pz 77 -6.243592 2 Br py 121 -6.220420 2 Br fxxz 126 -6.131110 2 Br fyyz 128 -6.124863 2 Br fzzz 120 -6.050585 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.192271D+00 MO Center= -9.4D-02, -5.5D-09, -5.4D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.499062 1 Pb s 73 -12.936119 2 Br px 70 -7.358655 2 Br px 34 -6.867764 1 Pb dxx 5 -5.034549 1 Pb s 37 -4.640525 1 Pb dyy 39 -4.640415 1 Pb dzz 112 4.600010 2 Br fxyy 114 4.599065 2 Br fxzz 65 4.474214 2 Br s Vector 112 Occ=0.000000D+00 E= 2.269812D+00 MO Center= 1.5D+00, 6.0D-09, 5.9D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 45.429105 1 Pb s 65 -21.042457 2 Br s 73 -18.689639 2 Br px 5 -17.203546 1 Pb s 37 -11.189335 1 Pb dyy 39 -11.189462 1 Pb dzz 70 -10.680725 2 Br px 34 -10.273395 1 Pb dxx 119 8.523629 2 Br fxxx 100 6.590689 2 Br dyy Vector 113 Occ=0.000000D+00 E= 3.899529D+00 MO Center= -7.6D-01, 5.7D-12, 6.2D-12, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.056104 1 Pb py 15 -5.893137 1 Pb pz 51 -3.297782 1 Pb fxxy 56 -3.280641 1 Pb fyyy 58 -3.288114 1 Pb fyzz 52 3.209036 1 Pb fxxz 57 3.200255 1 Pb fyyz 59 3.192145 1 Pb fzzz 41 -2.493194 1 Pb fxxy 46 -2.500062 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.934576D+00 MO Center= -7.6D-01, 1.2D-09, 1.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.039619 1 Pb pz 14 5.877114 1 Pb py 52 -3.295856 1 Pb fxxz 57 -3.262474 1 Pb fyyz 59 -3.271876 1 Pb fzzz 51 -3.207180 1 Pb fxxy 56 -3.184112 1 Pb fyyy 58 -3.173899 1 Pb fyzz 47 -2.505849 1 Pb fyyz 42 -2.479682 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.984347D+00 MO Center= -6.3D-01, -2.1D-09, -2.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.612167 1 Pb px 53 -5.205062 1 Pb fxyy 55 -5.204905 1 Pb fxzz 50 -5.123831 1 Pb fxxx 73 -4.767957 2 Br px 16 4.741776 1 Pb px 40 -3.583944 1 Pb fxxx 43 -3.520230 1 Pb fxyy 45 -3.520756 1 Pb fxzz 6 -2.565991 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.264762D+00 MO Center= 1.8D+00, -1.9D-10, 1.6D-10, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.536005 2 Br py 75 -26.823537 2 Br pz 71 14.716525 2 Br py 72 -14.335751 2 Br pz 110 -9.956785 2 Br fxxy 115 -9.958550 2 Br fyyy 117 -9.957670 2 Br fyzz 111 9.699159 2 Br fxxz 116 9.699953 2 Br fyyz 118 9.700901 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.267029D+00 MO Center= 1.8D+00, 5.2D-08, 5.4D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.556546 2 Br pz 74 26.843498 2 Br py 72 14.729172 2 Br pz 71 14.348041 2 Br py 111 -9.961888 2 Br fxxz 116 -9.963094 2 Br fyyz 118 -9.962522 2 Br fzzz 110 -9.704120 2 Br fxxy 115 -9.704720 2 Br fyyy 117 -9.705344 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.292670D+00 MO Center= 1.4D+00, -7.8D-08, -8.0D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.263923 2 Br px 70 16.219959 2 Br px 109 -10.939645 2 Br fxxx 112 -10.831600 2 Br fxyy 114 -10.831609 2 Br fxzz 122 -7.955903 2 Br fxyy 124 -7.955873 2 Br fxzz 76 -7.131112 2 Br px 119 -7.165639 2 Br fxxx 6 -6.564437 1 Pb s Vector 119 Occ=0.000000D+00 E= 4.364641D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 29.383839 2 Br px 70 15.810351 2 Br px 112 -10.407785 2 Br fxyy 114 -10.407860 2 Br fxzz 109 -10.352381 2 Br fxxx 119 -8.345499 2 Br fxxx 122 -7.881176 2 Br fxyy 124 -7.881113 2 Br fxzz 76 -7.171770 2 Br px 62 -4.992755 2 Br s Vector 120 Occ=0.000000D+00 E= 5.083482D+00 MO Center= -7.2D-01, 6.6D-10, 6.6D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 89.445626 1 Pb s 4 -29.917489 1 Pb s 37 -21.285231 1 Pb dyy 39 -21.285240 1 Pb dzz 34 -20.819671 1 Pb dxx 5 -19.024898 1 Pb s 3 13.413298 1 Pb s 31 -12.017351 1 Pb dyy 33 -12.017434 1 Pb dzz 28 -11.932139 1 Pb dxx Vector 121 Occ=0.000000D+00 E= 9.228234D+00 MO Center= 1.8D+00, 2.3D-10, 2.2D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.313712 2 Br s 65 41.146938 2 Br s 62 36.814800 2 Br s 64 -21.071283 2 Br s 97 -19.302041 2 Br dxx 100 -18.452287 2 Br dyy 102 -18.452289 2 Br dzz 94 -13.488958 2 Br dyy 96 -13.488961 2 Br dzz 91 -13.189301 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.524395D+01 MO Center= -7.6D-01, 1.1D-11, 1.1D-11, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.349665 1 Pb s 6 -41.030337 1 Pb s 5 30.352767 1 Pb s 3 -19.419002 1 Pb s 22 -16.316600 1 Pb dxx 25 -16.308637 1 Pb dyy 27 -16.308627 1 Pb dzz 37 9.733637 1 Pb dyy 39 9.733636 1 Pb dzz 34 9.541548 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901902D+01 MO Center= -7.7D-01, -5.4D-14, 9.1D-14, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.184784 1 Pb py 15 -1.151787 1 Pb pz 8 -1.031576 1 Pb py 9 1.002847 1 Pb pz 41 -0.707176 1 Pb fxxy 46 -0.707603 1 Pb fyyy 48 -0.707383 1 Pb fyzz 42 0.687481 1 Pb fxxz 47 0.687663 1 Pb fyyz 49 0.687902 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902605D+01 MO Center= -7.7D-01, -3.5D-12, -3.6D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.186210 1 Pb pz 14 1.153176 1 Pb py 9 -1.031678 1 Pb pz 8 -1.002946 1 Pb py 42 -0.707814 1 Pb fxxz 47 -0.708395 1 Pb fyyz 49 -0.708240 1 Pb fzzz 41 -0.688102 1 Pb fxxy 46 -0.688512 1 Pb fyyy 48 -0.688681 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.906101D+01 MO Center= -7.7D-01, -4.9D-12, -4.9D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.753300 1 Pb px 6 -1.449142 1 Pb s 7 -1.440491 1 Pb px 40 -1.035181 1 Pb fxxx 43 -1.031931 1 Pb fxyy 45 -1.031939 1 Pb fxzz 53 -1.014759 1 Pb fxyy 55 -1.014755 1 Pb fxzz 50 -0.998977 1 Pb fxxx 16 0.937271 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.682914D+01 MO Center= -7.7D-01, 1.9D-12, 2.0D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.312933 1 Pb s 5 26.028088 1 Pb s 6 -15.856259 1 Pb s 22 -14.834511 1 Pb dxx 25 -14.830994 1 Pb dyy 27 -14.830992 1 Pb dzz 2 -14.188661 1 Pb s 3 -10.794786 1 Pb s 1 6.425159 1 Pb s 37 3.758494 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.847595D+01 MO Center= 1.8D+00, -7.2D-13, -7.2D-13, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.696765 2 Br s 85 -15.980530 2 Br dxx 88 -15.977326 2 Br dyy 90 -15.977326 2 Br dzz 61 15.345003 2 Br s 64 13.027463 2 Br s 63 5.401807 2 Br s 94 -4.142515 2 Br dyy 96 -4.142515 2 Br dzz 91 -4.120132 2 Br dxx Vector 128 Occ=0.000000D+00 E= 1.324143D+02 MO Center= -7.7D-01, 3.0D-14, 2.9D-14, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.351220 1 Pb s 5 11.165099 1 Pb s 2 -7.518144 1 Pb s 22 -6.406999 1 Pb dxx 25 -6.405741 1 Pb dyy 27 -6.405740 1 Pb dzz 6 -5.540355 1 Pb s 1 4.924791 1 Pb s 3 -4.092488 1 Pb s 37 1.312729 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856709D+02 MO Center= 1.8D+00, -9.1D-15, -9.4D-15, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001036 2 Br s 62 0.025695 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362753D+01 MO Center= 1.8D+00, -9.4D-12, -9.6D-12, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949836 2 Br s 62 -0.097096 2 Br s 65 -0.050748 2 Br s 85 0.049082 2 Br dxx 88 0.049013 2 Br dyy 90 0.049013 2 Br dzz 63 -0.047309 2 Br s 64 -0.031394 2 Br s 91 0.025935 2 Br dxx 94 0.025887 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.745047D+01 MO Center= 1.8D+00, -5.7D-13, -5.9D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000540 2 Br px Vector 4 Occ=1.000000D+00 E=-5.744948D+01 MO Center= 1.8D+00, -2.8D-13, -2.9D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716997 2 Br py 69 -0.697664 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.744901D+01 MO Center= 1.8D+00, 8.9D-12, 9.2D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716997 2 Br pz 68 0.697664 2 Br py Vector 6 Occ=1.000000D+00 E=-9.282319D+00 MO Center= 1.8D+00, -1.5D-10, -1.6D-10, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943141 2 Br s 64 0.059416 2 Br s 65 0.035338 2 Br s Vector 7 Occ=1.000000D+00 E=-7.105582D+00 MO Center= 1.8D+00, -8.3D-11, -8.5D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024420 2 Br px 73 0.094170 2 Br px 112 -0.034877 2 Br fxyy 114 -0.034881 2 Br fxzz 109 -0.034092 2 Br fxxx 76 0.026478 2 Br px 119 -0.025657 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.096619D+00 MO Center= 1.8D+00, -5.4D-11, -5.5D-11, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726540 2 Br py 72 -0.706952 2 Br pz 74 0.051670 2 Br py 75 -0.050277 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.095198D+00 MO Center= 1.8D+00, 1.1D-10, 1.1D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726399 2 Br pz 71 0.706814 2 Br py 75 0.051309 2 Br pz 74 0.049926 2 Br py Vector 10 Occ=1.000000D+00 E=-5.966289D+00 MO Center= -7.7D-01, -9.7D-11, -9.9D-11, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.998555 1 Pb s 2 0.962028 1 Pb s 4 -0.419134 1 Pb s 1 -0.295831 1 Pb s 6 -0.179925 1 Pb s 5 -0.045397 1 Pb s 37 0.043114 1 Pb dyy 39 0.043120 1 Pb dzz 34 0.042107 1 Pb dxx 28 0.039591 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.769371D+00 MO Center= -7.7D-01, -5.7D-11, -5.9D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802910 1 Pb py 12 -0.781258 1 Pb pz 8 -0.201363 1 Pb py 9 0.195933 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.767653D+00 MO Center= -7.7D-01, -1.4D-11, -1.4D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.120340 1 Pb px 7 -0.281031 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.752530D+00 MO Center= -7.7D-01, 2.7D-11, 2.8D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804428 1 Pb pz 11 0.782736 1 Pb py 9 -0.201692 1 Pb pz 8 -0.196253 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.142496D+00 MO Center= 1.8D+00, 1.0D-11, 1.1D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.970736 2 Br dxx 88 -0.486325 2 Br dyy 90 -0.484583 2 Br dzz 89 0.063714 2 Br dyz 91 0.062769 2 Br dxx 94 -0.046025 2 Br dyy 96 -0.045890 2 Br dzz 65 0.044039 2 Br s Vector 15 Occ=1.000000D+00 E=-3.137757D+00 MO Center= 1.8D+00, -4.2D-12, -4.6D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206025 2 Br dxy 87 -1.173508 2 Br dxz 92 0.089202 2 Br dxy 93 -0.086797 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.136617D+00 MO Center= 1.8D+00, 4.1D-11, 4.2D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206092 2 Br dxz 86 1.173573 2 Br dxy 93 0.089024 2 Br dxz 92 0.086624 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.125688D+00 MO Center= 1.8D+00, 4.8D-11, 4.9D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840708 2 Br dyy 90 -0.840707 2 Br dzz 94 0.063296 2 Br dyy 96 -0.063296 2 Br dzz 89 0.046010 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.125663D+00 MO Center= 1.8D+00, 5.2D-11, 5.3D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680208 2 Br dyz 95 0.126496 2 Br dyz 90 0.041419 2 Br dzz 85 -0.036876 2 Br dxx Vector 19 Occ=1.000000D+00 E=-1.219407D+00 MO Center= -6.8D-01, -6.3D-10, -6.5D-10, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.823103 1 Pb dxx 26 0.592480 1 Pb dyz 25 -0.420387 1 Pb dyy 27 -0.404189 1 Pb dzz 28 0.148753 1 Pb dxx 6 -0.105687 1 Pb s 63 0.099683 2 Br s 32 0.092514 1 Pb dyz 73 -0.057897 2 Br px 31 -0.055588 1 Pb dyy Vector 20 Occ=1.000000D+00 E=-1.213021D+00 MO Center= -7.6D-01, 7.4D-11, 7.6D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.133503 1 Pb dxy 24 -1.102937 1 Pb dxz 29 0.177108 1 Pb dxy 30 -0.172333 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.196709D+00 MO Center= -7.7D-01, 2.1D-11, 2.4D-11, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794965 1 Pb dyy 27 -0.794965 1 Pb dzz 31 0.117064 1 Pb dyy 33 -0.117065 1 Pb dzz 26 0.043470 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.196091D+00 MO Center= -7.6D-01, 2.1D-10, 2.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138322 1 Pb dxz 23 1.107626 1 Pb dxy 30 0.169218 1 Pb dxz 29 0.164655 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.193554D+00 MO Center= -7.4D-01, -2.8D-12, -3.9D-12, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.472706 1 Pb dyz 22 -0.330271 1 Pb dxx 32 0.216632 1 Pb dyz 27 0.182970 1 Pb dzz 25 0.142705 1 Pb dyy 63 -0.054141 2 Br s 28 -0.046127 1 Pb dxx 5 -0.044009 1 Pb s 3 0.034855 1 Pb s 73 0.031926 2 Br px Vector 24 Occ=1.000000D+00 E=-1.053179D+00 MO Center= 1.6D+00, -1.3D-09, -1.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.582862 2 Br s 64 0.265443 2 Br s 65 0.255795 2 Br s 22 -0.204018 1 Pb dxx 73 -0.116027 2 Br px 3 -0.104393 1 Pb s 27 0.103824 1 Pb dzz 25 0.102494 1 Pb dyy 5 0.101022 1 Pb s 6 0.087091 1 Pb s Vector 25 Occ=1.000000D+00 E=-7.369094D-01 MO Center= -3.2D-01, 5.9D-09, 6.1D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.152764 1 Pb s 3 -0.674200 1 Pb s 5 0.519774 1 Pb s 2 0.419453 1 Pb s 4 -0.289371 1 Pb s 37 -0.179859 1 Pb dyy 39 -0.179824 1 Pb dzz 34 -0.177973 1 Pb dxx 63 -0.141667 2 Br s 65 -0.121655 2 Br s Vector 26 Occ=1.000000D+00 E=-5.876127D-01 MO Center= 1.7D+00, -5.1D-10, -5.1D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.296298 2 Br py 75 -0.288309 2 Br pz 77 0.245458 2 Br py 78 -0.238839 2 Br pz 80 0.161240 2 Br py 81 -0.156892 2 Br pz 120 0.080772 2 Br fxxy 121 -0.078594 2 Br fxxz 23 -0.074096 1 Pb dxy 24 0.072098 1 Pb dxz Vector 27 Occ=1.000000D+00 E=-5.833217D-01 MO Center= 1.7D+00, 1.8D-08, 1.8D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.307028 2 Br pz 74 0.298749 2 Br py 78 0.244547 2 Br pz 77 0.237953 2 Br py 81 0.163244 2 Br pz 80 0.158842 2 Br py 121 0.074704 2 Br fxxz 120 0.072690 2 Br fxxy 24 -0.071180 1 Pb dxz 23 -0.069260 1 Pb dxy Vector 28 Occ=0.000000D+00 E=-4.218140D-01 MO Center= 7.4D-01, -2.7D-08, -2.8D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.578990 1 Pb s 73 0.324402 2 Br px 16 -0.294161 1 Pb px 76 0.257029 2 Br px 10 0.233767 1 Pb px 3 -0.223618 1 Pb s 79 0.187252 2 Br px 2 0.142163 1 Pb s 5 0.139558 1 Pb s 13 -0.125024 1 Pb px Vector 29 Occ=0.000000D+00 E=-2.829608D-01 MO Center= -7.3D-01, -4.3D-09, -4.4D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.495093 1 Pb py 18 -0.481740 1 Pb pz 11 -0.282492 1 Pb py 12 0.274874 1 Pb pz 20 0.188303 1 Pb py 21 -0.183227 1 Pb pz 14 0.157245 1 Pb py 15 -0.153005 1 Pb pz 74 -0.099396 2 Br py 75 0.096716 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.650077D-01 MO Center= -8.1D-01, -2.4D-08, -2.5D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.667617 1 Pb pz 17 0.649618 1 Pb py 12 -0.264364 1 Pb pz 11 -0.257236 1 Pb py 21 0.201442 1 Pb pz 20 0.196007 1 Pb py 15 0.171483 1 Pb pz 14 0.166860 1 Pb py 57 -0.163167 1 Pb fyyz 58 -0.161531 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.024341D-01 MO Center= -5.9D-01, -2.2D-08, -2.3D-08, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.976852 1 Pb s 16 0.739206 1 Pb px 19 0.466536 1 Pb px 79 0.335964 2 Br px 34 -0.332573 1 Pb dxx 10 -0.299784 1 Pb px 65 -0.264163 2 Br s 13 0.189290 1 Pb px 3 -0.181074 1 Pb s 39 -0.177029 1 Pb dzz Vector 32 Occ=0.000000D+00 E=-1.398177D-01 MO Center= 1.6D-01, 5.4D-08, 5.6D-08, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.043516 1 Pb s 66 -3.000229 2 Br s 39 -0.813884 1 Pb dzz 37 -0.806263 1 Pb dyy 5 -0.746881 1 Pb s 82 0.712080 2 Br px 106 0.644302 2 Br dyy 108 0.644047 2 Br dzz 103 0.629169 2 Br dxx 34 -0.594731 1 Pb dxx Vector 33 Occ=0.000000D+00 E=-8.275915D-02 MO Center= 3.0D+00, -6.0D-08, -6.2D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.282523 2 Br s 6 1.158256 1 Pb s 82 1.025119 2 Br px 79 -0.691394 2 Br px 73 -0.629926 2 Br px 5 -0.532989 1 Pb s 39 -0.456909 1 Pb dzz 37 -0.450414 1 Pb dyy 119 0.334316 2 Br fxxx 19 -0.307527 1 Pb px Vector 34 Occ=0.000000D+00 E=-7.858310D-02 MO Center= 1.9D+00, -5.4D-09, -5.5D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.953292 2 Br py 84 -0.927640 2 Br pz 80 -0.599876 2 Br py 81 0.583734 2 Br pz 74 -0.430523 2 Br py 75 0.418935 2 Br pz 17 -0.240028 1 Pb py 18 0.233563 1 Pb pz 125 0.230313 2 Br fyyy 127 0.230307 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.544480D-02 MO Center= 2.0D+00, 6.9D-08, 7.0D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.989936 2 Br pz 83 0.963293 2 Br py 81 -0.573152 2 Br pz 80 -0.557727 2 Br py 75 -0.323789 2 Br pz 74 -0.315079 2 Br py 36 0.266517 1 Pb dxz 35 0.259337 1 Pb dxy 126 0.181951 2 Br fyyz 128 0.182481 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-4.659632D-02 MO Center= 5.2D-02, 8.6D-09, 9.2D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.372778 1 Pb s 38 -1.386370 1 Pb dyz 5 -1.016009 1 Pb s 39 -0.780537 1 Pb dzz 37 -0.742469 1 Pb dyy 19 0.602120 1 Pb px 103 -0.552164 2 Br dxx 107 -0.538463 2 Br dyz 65 -0.450061 2 Br s 66 0.401529 2 Br s Vector 37 Occ=0.000000D+00 E=-4.626695D-02 MO Center= -9.5D-02, -2.8D-08, -2.9D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.811084 1 Pb dyy 39 -0.810919 1 Pb dzz 106 0.326099 2 Br dyy 108 -0.326085 2 Br dzz 31 -0.173946 1 Pb dyy 33 0.173948 1 Pb dzz 25 -0.137999 1 Pb dyy 27 0.138004 1 Pb dzz 94 0.050597 2 Br dyy 96 -0.050598 2 Br dzz Vector 38 Occ=0.000000D+00 E=-4.266839D-02 MO Center= -9.0D-01, 3.2D-08, 3.7D-08, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.060897 1 Pb py 21 -1.032402 1 Pb pz 17 -0.696457 1 Pb py 18 0.677750 1 Pb pz 35 -0.611416 1 Pb dxy 36 0.595010 1 Pb dxz 83 -0.503377 2 Br py 84 0.489843 2 Br pz 104 0.326781 2 Br dxy 105 -0.318014 2 Br dxz Vector 39 Occ=0.000000D+00 E=-3.779778D-02 MO Center= -1.0D+00, 2.2D-06, 2.2D-06, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.718538 1 Pb s 19 1.526721 1 Pb px 103 -0.850493 2 Br dxx 38 0.690798 1 Pb dyz 79 0.691734 2 Br px 65 -0.634032 2 Br s 107 0.374520 2 Br dyz 37 -0.335087 1 Pb dyy 39 -0.316197 1 Pb dzz 34 0.305441 1 Pb dxx Vector 40 Occ=0.000000D+00 E=-3.699914D-02 MO Center= -7.0D-01, -2.2D-06, -2.2D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.827263 1 Pb dxz 35 0.805042 1 Pb dxy 21 -0.714011 1 Pb pz 20 -0.694866 1 Pb py 105 -0.408687 2 Br dxz 104 -0.397711 2 Br dxy 18 0.356185 1 Pb pz 17 0.346642 1 Pb py 84 0.231905 2 Br pz 83 0.225700 2 Br py Vector 41 Occ=0.000000D+00 E= 1.064845D-03 MO Center= 5.3D-01, -1.2D-08, -1.2D-08, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.927994 1 Pb py 20 -0.919125 1 Pb py 18 -0.903068 1 Pb pz 21 0.894443 1 Pb pz 35 -0.706085 1 Pb dxy 36 0.687124 1 Pb dxz 104 0.541993 2 Br dxy 105 -0.527418 2 Br dxz 83 0.390665 2 Br py 84 -0.380176 2 Br pz Vector 42 Occ=0.000000D+00 E= 9.897828D-03 MO Center= 1.7D-01, 2.6D-09, 2.6D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.121928 1 Pb pz 20 1.091777 1 Pb py 18 -0.959571 1 Pb pz 17 -0.933787 1 Pb py 36 0.648934 1 Pb dxz 35 0.631486 1 Pb dxy 84 -0.490876 2 Br pz 83 -0.477681 2 Br py 105 -0.391773 2 Br dxz 104 -0.381259 2 Br dxy Vector 43 Occ=0.000000D+00 E= 3.184882D-02 MO Center= 3.9D-01, -1.3D-08, -1.4D-08, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.396844 1 Pb s 65 -2.762078 2 Br s 5 -2.225292 1 Pb s 39 -2.054433 1 Pb dzz 37 -2.038906 1 Pb dyy 16 1.406722 1 Pb px 107 0.959464 2 Br dyz 108 0.660635 2 Br dzz 19 -0.655144 1 Pb px 106 0.634414 2 Br dyy Vector 44 Occ=0.000000D+00 E= 4.266288D-02 MO Center= 1.0D+00, 2.1D-10, 2.1D-10, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.762369 2 Br dyy 108 -0.762379 2 Br dzz 37 -0.665694 1 Pb dyy 39 0.665705 1 Pb dzz 31 0.137485 1 Pb dyy 33 -0.137486 1 Pb dzz 53 0.117776 1 Pb fxyy 55 -0.117775 1 Pb fxzz 94 0.091609 2 Br dyy 96 -0.091610 2 Br dzz Vector 45 Occ=0.000000D+00 E= 4.935233D-02 MO Center= 5.3D-01, 5.1D-09, 5.3D-09, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.036848 1 Pb s 65 -2.455958 2 Br s 38 1.205498 1 Pb dyz 107 -1.171804 2 Br dyz 37 -1.080224 1 Pb dyy 39 -1.047270 1 Pb dzz 16 0.984353 1 Pb px 5 -0.975986 1 Pb s 66 -0.944574 2 Br s 106 0.774701 2 Br dyy Vector 46 Occ=0.000000D+00 E= 9.280304D-02 MO Center= 9.3D-01, -9.6D-09, -9.9D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.114584 1 Pb s 66 4.810874 2 Br s 5 -3.188845 1 Pb s 37 -2.749648 1 Pb dyy 39 -2.745790 1 Pb dzz 34 -2.066255 1 Pb dxx 106 -1.906543 2 Br dyy 108 -1.909982 2 Br dzz 82 -1.608022 2 Br px 65 1.554819 2 Br s Vector 47 Occ=0.000000D+00 E= 1.070108D-01 MO Center= 2.4D+00, -2.8D-07, -2.9D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.031056 1 Pb s 66 3.410176 2 Br s 103 -3.166961 2 Br dxx 65 2.726659 2 Br s 16 2.318801 1 Pb px 5 -2.098059 1 Pb s 37 -1.612868 1 Pb dyy 39 -1.610461 1 Pb dzz 34 -1.399629 1 Pb dxx 106 -1.301732 2 Br dyy Vector 48 Occ=0.000000D+00 E= 1.208574D-01 MO Center= 1.1D+00, 1.9D-07, 2.0D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.710730 1 Pb dxz 35 1.664549 1 Pb dxy 105 1.565396 2 Br dxz 104 1.523138 2 Br dxy 75 0.871415 2 Br pz 74 0.847883 2 Br py 84 -0.811932 2 Br pz 83 -0.790010 2 Br py 121 -0.695824 2 Br fxxz 120 -0.677035 2 Br fxxy Vector 49 Occ=0.000000D+00 E= 1.264814D-01 MO Center= 1.1D+00, -2.4D-09, -1.7D-09, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.598152 1 Pb dxy 36 -1.555000 1 Pb dxz 104 1.428424 2 Br dxy 105 -1.389856 2 Br dxz 74 0.956027 2 Br py 75 -0.930223 2 Br pz 83 -0.867083 2 Br py 84 0.843675 2 Br pz 80 0.792467 2 Br py 81 -0.771086 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.574731D-01 MO Center= -9.7D-02, 6.0D-08, 6.1D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.837197 1 Pb s 34 -5.366797 1 Pb dxx 5 -4.017636 1 Pb s 37 -2.666475 1 Pb dyy 39 -2.664803 1 Pb dzz 16 -1.790262 1 Pb px 103 1.587891 2 Br dxx 73 1.504615 2 Br px 19 -1.281919 1 Pb px 119 -1.208651 2 Br fxxx Vector 51 Occ=0.000000D+00 E= 1.793054D-01 MO Center= 1.4D+00, -2.5D-08, -2.6D-08, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.063444 2 Br pz 80 2.980276 2 Br py 75 2.120275 2 Br pz 74 2.062713 2 Br py 126 -1.543093 2 Br fyyz 128 -1.539599 2 Br fzzz 125 -1.497703 2 Br fyyy 127 -1.501500 2 Br fyzz 121 -1.438628 2 Br fxxz 120 -1.399572 2 Br fxxy Vector 52 Occ=0.000000D+00 E= 1.799192D-01 MO Center= 1.2D+00, 1.8D-09, 1.7D-09, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.970866 2 Br py 81 -2.890175 2 Br pz 74 2.047209 2 Br py 75 -1.991605 2 Br pz 125 -1.484792 2 Br fyyy 127 -1.482319 2 Br fyzz 126 1.441850 2 Br fyyz 128 1.444531 2 Br fzzz 120 -1.390686 2 Br fxxy 121 1.352913 2 Br fxxz Vector 53 Occ=0.000000D+00 E= 2.550765D-01 MO Center= 4.4D-01, -1.7D-08, -1.7D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.447790 2 Br px 34 5.013114 1 Pb dxx 103 -4.625285 2 Br dxx 16 3.882308 1 Pb px 5 3.499930 1 Pb s 65 -2.970328 2 Br s 6 -2.906403 1 Pb s 37 2.154735 1 Pb dyy 122 -2.164442 2 Br fxyy 124 -2.164131 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.200553D-01 MO Center= -7.7D-01, 1.9D-08, 2.0D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.323444 1 Pb pz 17 3.233691 1 Pb py 52 -1.713358 1 Pb fxxz 51 -1.667078 1 Pb fxxy 59 -1.484295 1 Pb fzzz 56 -1.447382 1 Pb fyyy 57 -1.371694 1 Pb fyyz 58 -1.325140 1 Pb fyzz 21 -1.316805 1 Pb pz 20 -1.281250 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.427971D-01 MO Center= -4.1D-01, 2.1D-09, 2.0D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.816102 1 Pb py 18 -2.740014 1 Pb pz 51 -1.658975 1 Pb fxxy 52 1.614164 1 Pb fxxz 58 -1.226231 1 Pb fyzz 57 1.202134 1 Pb fyyz 20 -1.147417 1 Pb py 21 1.116412 1 Pb pz 56 -1.119255 1 Pb fyyy 59 1.086000 1 Pb fzzz Vector 56 Occ=0.000000D+00 E= 3.763130D-01 MO Center= 3.9D-01, 1.3D-07, 1.3D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 10.625261 1 Pb px 79 10.038856 2 Br px 65 -6.726362 2 Br s 34 5.273863 1 Pb dxx 103 -4.286474 2 Br dxx 50 -2.218409 1 Pb fxxx 5 1.999138 1 Pb s 122 -1.873482 2 Br fxyy 124 -1.871737 2 Br fxzz 119 -1.756666 2 Br fxxx Vector 57 Occ=0.000000D+00 E= 3.821674D-01 MO Center= 1.4D+00, -8.1D-08, -8.3D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.708632 2 Br dxz 104 1.655587 2 Br dxy 99 -1.292178 2 Br dxz 98 -1.252470 2 Br dxy 18 1.153158 1 Pb pz 17 1.113644 1 Pb py 59 -0.668715 1 Pb fzzz 56 -0.650682 1 Pb fyyy 57 -0.532509 1 Pb fyyz 58 -0.501882 1 Pb fyzz Vector 58 Occ=0.000000D+00 E= 3.821851D-01 MO Center= 1.0D+00, 4.9D-09, 5.2D-09, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.983424 1 Pb py 18 -1.925039 1 Pb pz 104 1.643482 2 Br dxy 105 -1.591918 2 Br dxz 98 -1.146877 2 Br dxy 58 -1.106531 1 Pb fyzz 99 1.110470 2 Br dxz 57 1.091138 1 Pb fyyz 56 -0.909183 1 Pb fyyy 59 0.876257 1 Pb fzzz Vector 59 Occ=0.000000D+00 E= 4.298271D-01 MO Center= 5.4D-01, -8.9D-10, -9.1D-10, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.483969 1 Pb fxyz 123 -1.791430 2 Br fxyz 16 1.202698 1 Pb px 107 -1.144614 2 Br dyz 101 1.102769 2 Br dyz 79 0.815827 2 Br px 65 -0.775044 2 Br s 34 0.700166 1 Pb dxx 103 -0.489085 2 Br dxx 44 0.382205 1 Pb fxyz Vector 60 Occ=0.000000D+00 E= 4.301870D-01 MO Center= 6.3D-01, -1.3D-09, -1.3D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.203869 1 Pb fxyy 55 -1.204220 1 Pb fxzz 122 -0.886356 2 Br fxyy 124 0.886330 2 Br fxzz 106 -0.611782 2 Br dyy 108 0.611833 2 Br dzz 100 0.605276 2 Br dyy 102 -0.605195 2 Br dzz 43 0.185009 1 Pb fxyy 45 -0.185058 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.452228D-01 MO Center= 1.3D+00, -6.3D-10, -6.4D-10, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.024606 2 Br dyz 107 -1.515970 2 Br dyz 54 -1.458170 1 Pb fxyz 16 -0.770938 1 Pb px 6 0.746793 1 Pb s 65 0.680633 2 Br s 123 0.680273 2 Br fxyz 34 -0.571483 1 Pb dxx 5 -0.445892 1 Pb s 79 -0.376450 2 Br px Vector 62 Occ=0.000000D+00 E= 4.457740D-01 MO Center= 1.2D+00, -2.2D-09, -2.2D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.983510 2 Br dyy 102 -0.983559 2 Br dzz 53 -0.800630 1 Pb fxyy 55 0.800775 1 Pb fxzz 106 -0.727795 2 Br dyy 108 0.727731 2 Br dzz 122 0.401924 2 Br fxyy 124 -0.401989 2 Br fxzz 88 -0.146352 2 Br dyy 90 0.146348 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.695819D-01 MO Center= -6.5D-01, 2.3D-09, 2.4D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.689912 1 Pb fyzz 57 1.565639 1 Pb fyyz 56 -0.408117 1 Pb fyyy 127 0.378628 2 Br fyzz 59 -0.361882 1 Pb fzzz 126 0.348933 2 Br fyyz 48 0.267847 1 Pb fyzz 47 0.249098 1 Pb fyyz 18 -0.228187 1 Pb pz 17 -0.221251 1 Pb py Vector 64 Occ=0.000000D+00 E= 4.695970D-01 MO Center= -6.5D-01, 2.7D-09, 2.8D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.430867 1 Pb fyyz 58 -1.299167 1 Pb fyzz 59 -0.661361 1 Pb fzzz 56 0.622996 1 Pb fyyy 126 0.356766 2 Br fyyz 127 -0.326502 2 Br fyzz 17 -0.300773 1 Pb py 18 0.292071 1 Pb pz 47 0.209067 1 Pb fyyz 48 -0.188613 1 Pb fyzz Vector 65 Occ=0.000000D+00 E= 4.944005D-01 MO Center= 1.1D+00, -3.2D-09, -3.2D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.624649 1 Pb px 6 5.639413 1 Pb s 65 -5.168997 2 Br s 79 2.968472 2 Br px 73 -2.663739 2 Br px 103 -2.644173 2 Br dxx 53 -1.912874 1 Pb fxyy 55 -1.920084 1 Pb fxzz 97 1.889846 2 Br dxx 66 -1.518568 2 Br s Vector 66 Occ=0.000000D+00 E= 5.641524D-01 MO Center= 1.0D+00, -2.5D-10, -7.1D-10, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.329325 2 Br fxxy 121 1.293491 2 Br fxxz 74 1.228147 2 Br py 75 -1.195041 2 Br pz 98 -1.183537 2 Br dxy 99 1.151631 2 Br dxz 104 0.959347 2 Br dxy 105 -0.933484 2 Br dxz 51 -0.673906 1 Pb fxxy 52 0.655740 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.739428D-01 MO Center= 1.0D+00, 3.0D-09, 3.0D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.360869 2 Br fxxz 120 1.324182 2 Br fxxy 75 -1.158698 2 Br pz 99 1.137718 2 Br dxz 74 -1.127461 2 Br py 98 1.107049 2 Br dxy 105 -0.943216 2 Br dxz 104 -0.917790 2 Br dxy 52 0.645561 1 Pb fxxz 51 0.628157 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.123069D-01 MO Center= 1.7D+00, 5.2D-09, 5.3D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.911505 2 Br fyyz 127 -1.770836 2 Br fyzz 128 -0.604767 2 Br fzzz 125 0.557138 2 Br fyyy 57 -0.323661 1 Pb fyyz 58 0.296740 1 Pb fyzz 116 -0.246762 2 Br fyyz 117 0.227593 2 Br fyzz 59 0.144915 1 Pb fzzz 56 -0.136775 1 Pb fyyy Vector 69 Occ=0.000000D+00 E= 6.123157D-01 MO Center= 1.7D+00, 5.1D-09, 5.3D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.864428 2 Br fyzz 126 1.722695 2 Br fyyz 125 -0.651453 2 Br fyyy 128 -0.604923 2 Br fzzz 58 -0.382657 1 Pb fyzz 57 -0.357050 1 Pb fyyz 117 -0.259616 2 Br fyzz 116 -0.240751 2 Br fyyz 56 0.086648 1 Pb fyyy 48 -0.083039 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.899577D-01 MO Center= 9.4D-01, -1.4D-09, -1.4D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 16.377689 1 Pb s 5 -7.557369 1 Pb s 37 -4.278889 1 Pb dyy 39 -4.291518 1 Pb dzz 34 -4.154583 1 Pb dxx 123 -3.635187 2 Br fxyz 65 -2.518923 2 Br s 54 -2.046260 1 Pb fxyz 28 -1.014897 1 Pb dxx 64 0.811035 2 Br s Vector 71 Occ=0.000000D+00 E= 6.916156D-01 MO Center= 1.1D+00, 2.4D-09, 2.5D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.972780 2 Br fxyy 124 -1.972745 2 Br fxzz 53 1.123919 1 Pb fxyy 55 -1.123804 1 Pb fxzz 37 0.272440 1 Pb dyy 39 -0.273536 1 Pb dzz 43 0.242800 1 Pb fxyy 45 -0.242766 1 Pb fxzz 106 -0.223096 2 Br dyy 108 0.223259 2 Br dzz Vector 72 Occ=0.000000D+00 E= 6.988886D-01 MO Center= 9.3D-01, -3.1D-08, -3.2D-08, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 46.230344 1 Pb s 5 -19.889795 1 Pb s 65 13.445097 2 Br s 37 -11.637565 1 Pb dyy 39 -11.633924 1 Pb dzz 34 -9.716593 1 Pb dxx 64 -4.542572 2 Br s 97 -4.505903 2 Br dxx 103 -4.356945 2 Br dxx 100 -3.614722 2 Br dyy Vector 73 Occ=0.000000D+00 E= 7.002602D-01 MO Center= 1.1D+00, -2.5D-08, -2.5D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 19.339684 2 Br s 6 -9.318420 1 Pb s 64 -6.043965 2 Br s 5 5.009443 1 Pb s 97 -5.017314 2 Br dxx 100 -4.749777 2 Br dyy 102 -4.751644 2 Br dzz 66 4.374189 2 Br s 103 -4.208960 2 Br dxx 106 -3.970625 2 Br dyy Vector 74 Occ=0.000000D+00 E= 7.432169D-01 MO Center= -7.9D-01, -4.7D-10, -4.7D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 38.644040 1 Pb s 5 -18.002125 1 Pb s 34 -13.596576 1 Pb dxx 37 -9.888540 1 Pb dyy 39 -9.891299 1 Pb dzz 16 -4.627883 1 Pb px 73 4.071863 2 Br px 65 3.541387 2 Br s 31 -2.704621 1 Pb dyy 33 -2.698698 1 Pb dzz Vector 75 Occ=0.000000D+00 E= 7.626623D-01 MO Center= 3.5D-01, 7.7D-08, 7.9D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.640556 2 Br pz 74 5.488483 2 Br py 121 -3.340074 2 Br fxxz 120 -3.250023 2 Br fxxy 72 2.981791 2 Br pz 71 2.901401 2 Br py 126 -2.624897 2 Br fyyz 128 -2.614862 2 Br fzzz 125 -2.544079 2 Br fyyy 127 -2.554979 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.667643D-01 MO Center= 3.8D-01, 2.3D-09, 1.2D-09, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.615526 2 Br py 75 -5.464123 2 Br pz 120 -3.331921 2 Br fxxy 121 3.242088 2 Br fxxz 71 2.965850 2 Br py 72 -2.885886 2 Br pz 125 -2.629237 2 Br fyyy 127 -2.618349 2 Br fyzz 126 2.546841 2 Br fyyz 128 2.558654 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 7.864971D-01 MO Center= -7.6D-01, 3.4D-10, 3.5D-10, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.493691 1 Pb dyy 33 -1.493800 1 Pb dzz 37 -0.845842 1 Pb dyy 39 0.845283 1 Pb dzz 25 -0.712111 1 Pb dyy 27 0.712116 1 Pb dzz 106 0.148967 2 Br dyy 108 -0.148941 2 Br dzz 122 0.119769 2 Br fxyy 124 -0.119854 2 Br fxzz Vector 78 Occ=0.000000D+00 E= 7.868668D-01 MO Center= -4.7D-02, 4.6D-09, 4.6D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.280513 1 Pb s 5 -8.928498 1 Pb s 39 -5.128800 1 Pb dzz 37 -5.098913 1 Pb dyy 65 -4.680663 2 Br s 34 -3.231654 1 Pb dxx 16 3.116362 1 Pb px 73 3.099201 2 Br px 79 2.487512 2 Br px 32 1.913983 1 Pb dyz Vector 79 Occ=0.000000D+00 E= 7.918834D-01 MO Center= -2.4D-01, -2.7D-08, -2.8D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 22.822808 1 Pb s 5 -10.082079 1 Pb s 37 -5.861194 1 Pb dyy 39 -5.825317 1 Pb dzz 34 -4.673616 1 Pb dxx 65 -2.844977 2 Br s 73 2.620428 2 Br px 32 -2.284852 1 Pb dyz 16 2.007880 1 Pb px 28 -1.669124 1 Pb dxx Vector 80 Occ=0.000000D+00 E= 8.040250D-01 MO Center= 7.5D-01, 5.8D-10, 1.4D-09, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.342014 2 Br py 75 -5.198004 2 Br pz 125 -3.123372 2 Br fyyy 127 -3.110078 2 Br fyzz 126 3.025117 2 Br fyyz 128 3.039547 2 Br fzzz 80 3.008256 2 Br py 81 -2.927161 2 Br pz 71 2.824593 2 Br py 72 -2.748448 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.056932D-01 MO Center= 7.8D-01, -2.0D-09, -2.1D-09, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.382698 2 Br pz 74 5.237602 2 Br py 126 -3.149674 2 Br fyyz 128 -3.136756 2 Br fzzz 125 -3.051837 2 Br fyyy 127 -3.065861 2 Br fyzz 81 3.006057 2 Br pz 80 2.925025 2 Br py 72 2.845269 2 Br pz 71 2.768572 2 Br py Vector 82 Occ=0.000000D+00 E= 8.680893D-01 MO Center= 1.4D+00, 1.4D-09, 1.4D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 11.323604 2 Br px 73 8.223237 2 Br px 6 -7.202986 1 Pb s 122 -6.697217 2 Br fxyy 124 -6.699596 2 Br fxzz 16 6.598747 1 Pb px 34 6.307452 1 Pb dxx 5 5.601827 1 Pb s 103 -5.252443 2 Br dxx 70 4.373158 2 Br px Vector 83 Occ=0.000000D+00 E= 9.657778D-01 MO Center= 7.5D-01, -2.6D-09, -2.7D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.556878 2 Br fxxy 121 -2.487930 2 Br fxxz 29 -1.565939 1 Pb dxy 30 1.523713 1 Pb dxz 74 -1.438934 2 Br py 75 1.400130 2 Br pz 71 -0.755052 2 Br py 51 -0.742889 1 Pb fxxy 72 0.734690 2 Br pz 52 0.722856 1 Pb fxxz Vector 84 Occ=0.000000D+00 E= 9.775109D-01 MO Center= 7.1D-01, 8.9D-09, 9.1D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.553395 2 Br fxxz 120 2.484542 2 Br fxxy 30 -1.583764 1 Pb dxz 29 -1.541057 1 Pb dxy 75 -1.510455 2 Br pz 74 -1.469727 2 Br py 72 -0.794485 2 Br pz 71 -0.773063 2 Br py 52 -0.720781 1 Pb fxxz 24 0.710722 1 Pb dxz Vector 85 Occ=0.000000D+00 E= 1.268115D+00 MO Center= 4.7D-01, -2.0D-09, -2.1D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.432107 1 Pb s 65 -11.684248 2 Br s 5 -6.192259 1 Pb s 16 6.169340 1 Pb px 73 -4.848331 2 Br px 37 -3.548900 1 Pb dyy 39 -3.549212 1 Pb dzz 53 -3.190456 1 Pb fxyy 55 -3.190336 1 Pb fxzz 119 3.123373 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.338813D+00 MO Center= -7.5D-01, 2.5D-08, 2.6D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.112691 1 Pb pz 14 4.001721 1 Pb py 52 -3.538987 1 Pb fxxz 51 -3.443498 1 Pb fxxy 59 -3.378754 1 Pb fzzz 57 -3.353779 1 Pb fyyz 56 -3.288290 1 Pb fyyy 58 -3.261178 1 Pb fyzz 18 2.816205 1 Pb pz 17 2.740218 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.346119D+00 MO Center= -7.5D-01, 6.7D-10, -4.0D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.050994 1 Pb py 15 -3.941689 1 Pb pz 51 -3.520890 1 Pb fxxy 52 3.425888 1 Pb fxxz 58 -3.409365 1 Pb fyzz 56 -3.387296 1 Pb fyyy 57 3.319235 1 Pb fyyz 59 3.295278 1 Pb fzzz 17 2.897913 1 Pb py 18 -2.819721 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.377306D+00 MO Center= 1.7D+00, -5.6D-08, -5.6D-08, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 56.586918 2 Br s 97 -17.633891 2 Br dxx 6 17.292279 1 Pb s 64 -17.225102 2 Br s 100 -16.729274 2 Br dyy 102 -16.729126 2 Br dzz 103 -8.364203 2 Br dxx 106 -7.366541 2 Br dyy 108 -7.366564 2 Br dzz 5 -5.927999 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.561107D+00 MO Center= 2.9D-01, -3.6D-09, -3.8D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 21.353461 2 Br s 64 -6.719612 2 Br s 100 -6.286288 2 Br dyy 102 -6.286473 2 Br dzz 97 -5.419361 2 Br dxx 50 -5.202564 1 Pb fxxx 16 5.120624 1 Pb px 53 -4.508247 1 Pb fxyy 55 -4.506987 1 Pb fxzz 13 4.419140 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.785357D+00 MO Center= 1.6D+00, -9.8D-09, -1.0D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.255057 2 Br dyy 96 -1.255061 2 Br dzz 100 -1.206882 2 Br dyy 102 1.206870 2 Br dzz 112 -0.918860 2 Br fxyy 114 0.918868 2 Br fxzz 122 0.546145 2 Br fxyy 124 -0.546127 2 Br fxzz 106 0.501954 2 Br dyy 108 -0.501957 2 Br dzz Vector 91 Occ=0.000000D+00 E= 1.785398D+00 MO Center= 1.6D+00, -9.8D-09, -1.0D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.505851 2 Br dyz 101 -2.409844 2 Br dyz 113 -1.852626 2 Br fxyz 123 1.101659 2 Br fxyz 107 1.002588 2 Br dyz 44 0.965696 1 Pb fxyz 6 0.761389 1 Pb s 89 -0.730138 2 Br dyz 54 -0.369597 1 Pb fxyz 5 -0.264761 1 Pb s Vector 92 Occ=0.000000D+00 E= 1.816702D+00 MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 4.326220 2 Br fxyz 6 -3.770492 1 Pb s 123 -2.773543 2 Br fxyz 44 -2.054237 1 Pb fxyz 5 1.226199 1 Pb s 95 1.124937 2 Br dyz 101 -1.102533 2 Br dyz 34 0.996319 1 Pb dxx 37 0.930508 1 Pb dyy 39 0.926626 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.816793D+00 MO Center= 1.3D+00, -1.1D-07, -1.1D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.173719 2 Br fxyy 114 -2.174512 2 Br fxzz 122 -1.394531 2 Br fxyy 124 1.394570 2 Br fxzz 43 -1.025634 1 Pb fxyy 45 1.025264 1 Pb fxzz 94 0.558004 2 Br dyy 96 -0.557863 2 Br dzz 100 -0.546467 2 Br dyy 102 0.547347 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.820076D+00 MO Center= 1.3D+00, 1.1D-07, 1.1D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.844928 2 Br fyzz 127 -1.830235 2 Br fyzz 48 1.114296 1 Pb fyzz 116 1.101341 2 Br fyyz 115 -0.942594 2 Br fyyy 126 -0.685711 2 Br fyyz 125 0.617015 2 Br fyyy 58 -0.579495 1 Pb fyzz 47 0.407220 1 Pb fyyz 46 -0.382107 1 Pb fyyy Vector 95 Occ=0.000000D+00 E= 1.820077D+00 MO Center= 1.3D+00, 1.1D-07, 1.1D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.831547 2 Br fyyz 126 -1.844338 2 Br fyyz 47 1.133032 1 Pb fyyz 117 -1.069203 2 Br fyzz 118 -0.955456 2 Br fzzz 127 0.719833 2 Br fyzz 128 0.602576 2 Br fzzz 57 -0.555864 1 Pb fyyz 48 -0.452395 1 Pb fyzz 115 0.378631 2 Br fyyy Vector 96 Occ=0.000000D+00 E= 1.846099D+00 MO Center= 1.6D+00, 9.2D-09, 9.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.153559 2 Br py 75 -2.095599 2 Br pz 98 -1.883258 2 Br dxy 92 1.863625 2 Br dxy 99 1.832571 2 Br dxz 93 -1.813467 2 Br dxz 71 1.236291 2 Br py 72 -1.203018 2 Br pz 104 1.089143 2 Br dxy 105 -1.059828 2 Br dxz Vector 97 Occ=0.000000D+00 E= 1.851265D+00 MO Center= 1.6D+00, -1.3D-08, -1.3D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.094870 2 Br pz 74 2.038489 2 Br py 99 -1.891181 2 Br dxz 93 1.865070 2 Br dxz 98 -1.840286 2 Br dxy 92 1.814878 2 Br dxy 72 1.203692 2 Br pz 71 1.171296 2 Br py 105 1.089136 2 Br dxz 104 1.059826 2 Br dxy Vector 98 Occ=0.000000D+00 E= 1.865176D+00 MO Center= -2.1D-01, 6.1D-09, 6.5D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.730020 1 Pb fyyz 48 -1.598527 1 Pb fyzz 116 -1.126747 2 Br fyyz 117 1.034576 2 Br fyzz 57 -0.923065 1 Pb fyyz 126 0.879069 2 Br fyyz 58 0.845467 1 Pb fyzz 127 -0.816717 2 Br fyzz 49 -0.548809 1 Pb fzzz 46 0.504244 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865205D+00 MO Center= -2.0D-01, 2.6D-09, 2.6D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.688004 1 Pb fyzz 47 1.555769 1 Pb fyyz 117 -1.238014 2 Br fyzz 116 -1.149048 2 Br fyyz 58 -1.043722 1 Pb fyzz 57 -0.969445 1 Pb fyyz 127 0.761172 2 Br fyzz 126 0.695983 2 Br fyyz 46 -0.586530 1 Pb fyyy 49 -0.543062 1 Pb fzzz Vector 100 Occ=0.000000D+00 E= 1.888681D+00 MO Center= 1.5D-01, 1.8D-08, 1.9D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 86.512445 1 Pb s 5 -29.551770 1 Pb s 34 -22.800940 1 Pb dxx 37 -21.351581 1 Pb dyy 39 -21.353234 1 Pb dzz 31 -9.048675 1 Pb dyy 33 -9.048215 1 Pb dzz 28 -8.989274 1 Pb dxx 4 -8.907288 1 Pb s 65 -7.500162 2 Br s Vector 101 Occ=0.000000D+00 E= 1.918818D+00 MO Center= -1.5D-02, 1.0D-08, 1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.824938 1 Pb fxyy 45 -1.825257 1 Pb fxzz 112 1.625790 2 Br fxyy 114 -1.624409 2 Br fxzz 122 -1.392889 2 Br fxyy 124 1.392574 2 Br fxzz 53 -1.266233 1 Pb fxyy 55 1.264984 1 Pb fxzz 39 0.125000 1 Pb dzz 37 -0.108747 1 Pb dyy Vector 102 Occ=0.000000D+00 E= 1.919067D+00 MO Center= -2.2D-02, 1.3D-08, 1.4D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 13.053280 1 Pb s 5 -4.466373 1 Pb s 44 -3.624983 1 Pb fxyz 34 -3.309449 1 Pb dxx 37 -3.211138 1 Pb dyy 39 -3.204299 1 Pb dzz 113 -3.209210 2 Br fxyz 123 2.751580 2 Br fxyz 54 2.510684 1 Pb fxyz 31 -1.336296 1 Pb dyy Vector 103 Occ=0.000000D+00 E= 1.922770D+00 MO Center= 1.7D+00, -7.8D-09, -7.9D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.777727 2 Br fxxy 121 -2.702859 2 Br fxxz 110 -2.209716 2 Br fxxy 111 2.150165 2 Br fxxz 74 -1.802207 2 Br py 75 1.753619 2 Br pz 115 1.162488 2 Br fyyy 117 1.139594 2 Br fyzz 118 -1.131800 2 Br fzzz 116 -1.106933 2 Br fyyz Vector 104 Occ=0.000000D+00 E= 1.924975D+00 MO Center= 1.7D+00, -1.2D-08, -1.2D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.804412 2 Br fxxz 120 2.728832 2 Br fxxy 111 -2.222161 2 Br fxxz 110 -2.162264 2 Br fxxy 75 -1.790842 2 Br pz 74 -1.742591 2 Br py 116 1.171697 2 Br fyyz 118 1.149762 2 Br fzzz 117 1.141959 2 Br fyzz 115 1.118167 2 Br fyyy Vector 105 Occ=0.000000D+00 E= 2.018283D+00 MO Center= -5.2D-01, 2.9D-10, -4.5D-11, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.852349 1 Pb fxxy 42 -1.802407 1 Pb fxxz 51 -1.794943 1 Pb fxxy 52 1.746547 1 Pb fxxz 74 1.017217 2 Br py 75 -0.989804 2 Br pz 110 -0.925870 2 Br fxxy 98 -0.903984 2 Br dxy 111 0.900910 2 Br fxxz 120 0.903212 2 Br fxxy Vector 106 Occ=0.000000D+00 E= 2.029066D+00 MO Center= -5.6D-01, 8.7D-09, 9.0D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.875836 1 Pb fxxz 41 1.825259 1 Pb fxxy 52 -1.792557 1 Pb fxxz 51 -1.744226 1 Pb fxxy 121 0.942779 2 Br fxxz 120 0.917365 2 Br fxxy 99 -0.883358 2 Br dxz 98 -0.859542 2 Br dxy 111 -0.727771 2 Br fxxz 110 -0.708145 2 Br fxxy Vector 107 Occ=0.000000D+00 E= 2.082069D+00 MO Center= 1.3D-01, -3.0D-09, -3.3D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 71.301460 1 Pb s 5 -22.315904 1 Pb s 37 -16.659407 1 Pb dyy 39 -16.659994 1 Pb dzz 34 -14.014464 1 Pb dxx 65 -10.246564 2 Br s 28 -6.909272 1 Pb dxx 31 -6.890248 1 Pb dyy 33 -6.890041 1 Pb dzz 4 -6.728098 1 Pb s Vector 108 Occ=0.000000D+00 E= 2.116601D+00 MO Center= 1.9D+00, -4.8D-10, -4.9D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.355823 2 Br py 75 -18.828244 2 Br pz 71 11.073852 2 Br py 72 -10.772013 2 Br pz 77 -6.437613 2 Br py 78 6.262144 2 Br pz 125 -6.209073 2 Br fyyy 127 -6.208151 2 Br fyzz 126 6.038865 2 Br fyyz 128 6.039855 2 Br fzzz Vector 109 Occ=0.000000D+00 E= 2.117452D+00 MO Center= 1.9D+00, 3.1D-08, 3.2D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.371600 2 Br pz 74 18.843592 2 Br py 72 11.082870 2 Br pz 71 10.780787 2 Br py 78 -6.442451 2 Br pz 77 -6.266850 2 Br py 126 -6.217172 2 Br fyyz 128 -6.216324 2 Br fzzz 125 -6.046861 2 Br fyyy 127 -6.047796 2 Br fyzz Vector 110 Occ=0.000000D+00 E= 2.151556D+00 MO Center= 1.2D+00, 6.0D-10, 7.7D-10, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 18.107010 2 Br px 70 10.402348 2 Br px 122 -7.772238 2 Br fxyy 124 -7.771991 2 Br fxzz 79 6.507176 2 Br px 76 -6.257115 2 Br px 109 -6.108378 2 Br fxxx 119 -4.812866 2 Br fxxx 112 -4.007855 2 Br fxyy 114 -4.007840 2 Br fxzz Vector 111 Occ=0.000000D+00 E= 2.180175D+00 MO Center= 3.2D-01, 2.6D-09, 2.8D-09, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.839959 1 Pb s 73 -17.367148 2 Br px 70 -9.881310 2 Br px 34 -7.856187 1 Pb dxx 5 -7.319385 1 Pb s 37 -6.151458 1 Pb dyy 39 -6.151698 1 Pb dzz 112 6.048177 2 Br fxyy 114 6.048199 2 Br fxzz 76 5.546324 2 Br px Vector 112 Occ=0.000000D+00 E= 2.278642D+00 MO Center= 1.5D+00, -6.6D-09, -6.9D-09, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 28.659062 1 Pb s 65 -20.731252 2 Br s 73 -13.660893 2 Br px 5 -11.851079 1 Pb s 70 -7.780455 2 Br px 37 -7.067112 1 Pb dyy 39 -7.067297 1 Pb dzz 119 7.075862 2 Br fxxx 100 6.513068 2 Br dyy 102 6.513289 2 Br dzz Vector 113 Occ=0.000000D+00 E= 3.873690D+00 MO Center= -7.6D-01, 1.4D-09, 1.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.999876 1 Pb pz 14 5.836428 1 Pb py 52 -3.256487 1 Pb fxxz 57 -3.219013 1 Pb fyyz 59 -3.229638 1 Pb fzzz 51 -3.167772 1 Pb fxxy 56 -3.141953 1 Pb fyyy 58 -3.130415 1 Pb fyzz 47 -2.495431 1 Pb fyyz 42 -2.476728 1 Pb fxxz Vector 114 Occ=0.000000D+00 E= 3.875813D+00 MO Center= -7.6D-01, 3.6D-11, 3.6D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.039455 1 Pb py 15 -5.874949 1 Pb pz 51 -3.283023 1 Pb fxxy 56 -3.259408 1 Pb fyyy 58 -3.270563 1 Pb fyzz 52 3.193599 1 Pb fxxz 57 3.182427 1 Pb fyyz 59 3.170315 1 Pb fzzz 41 -2.489987 1 Pb fxxy 46 -2.496035 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.959696D+00 MO Center= -6.5D-01, -2.7D-09, -2.8D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.636153 1 Pb px 53 -5.213588 1 Pb fxyy 55 -5.213177 1 Pb fxzz 50 -5.111776 1 Pb fxxx 16 4.756437 1 Pb px 6 -4.300627 1 Pb s 40 -3.601764 1 Pb fxxx 43 -3.540713 1 Pb fxyy 45 -3.541080 1 Pb fxzz 73 -3.266294 2 Br px Vector 116 Occ=0.000000D+00 E= 4.264619D+00 MO Center= 1.8D+00, 1.3D-10, 3.4D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.402670 2 Br py 75 -26.672242 2 Br pz 71 14.638201 2 Br py 72 -14.248015 2 Br pz 110 -9.909198 2 Br fxxy 115 -9.925560 2 Br fyyy 117 -9.924645 2 Br fyzz 111 9.645066 2 Br fxxz 116 9.660029 2 Br fyyz 118 9.661016 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.267196D+00 MO Center= 1.8D+00, 5.0D-09, 5.1D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.394059 2 Br pz 74 26.663870 2 Br py 72 14.633336 2 Br pz 71 14.243284 2 Br py 111 -9.908250 2 Br fxxz 116 -9.923587 2 Br fyyz 118 -9.922832 2 Br fzzz 110 -9.644145 2 Br fxxy 115 -9.658316 2 Br fyyy 117 -9.659141 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.304494D+00 MO Center= 1.5D+00, -7.8D-08, -8.1D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 38.133985 2 Br px 70 20.433163 2 Br px 109 -13.743610 2 Br fxxx 112 -13.643365 2 Br fxyy 114 -13.643452 2 Br fxzz 122 -10.036935 2 Br fxyy 124 -10.036784 2 Br fxzz 119 -9.441762 2 Br fxxx 76 -9.001030 2 Br px 6 -7.931475 1 Pb s Vector 119 Occ=0.000000D+00 E= 4.336396D+00 MO Center= 1.9D+00, 7.3D-08, 7.5D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.855805 2 Br px 70 9.075893 2 Br px 62 -6.084208 2 Br s 64 5.994865 2 Br s 112 -5.955841 2 Br fxyy 114 -5.955862 2 Br fxzz 109 -5.866183 2 Br fxxx 119 -5.273170 2 Br fxxx 63 -4.600683 2 Br s 122 -4.551507 2 Br fxyy Vector 120 Occ=0.000000D+00 E= 5.060973D+00 MO Center= -7.1D-01, 7.9D-10, 7.9D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 87.821748 1 Pb s 4 -29.849537 1 Pb s 37 -20.890371 1 Pb dyy 39 -20.890676 1 Pb dzz 34 -20.399323 1 Pb dxx 5 -18.497993 1 Pb s 3 13.417054 1 Pb s 31 -11.844228 1 Pb dyy 33 -11.843903 1 Pb dzz 28 -11.767335 1 Pb dxx Vector 121 Occ=0.000000D+00 E= 9.228888D+00 MO Center= 1.8D+00, 4.0D-10, 3.9D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.310434 2 Br s 65 41.211874 2 Br s 62 36.810751 2 Br s 64 -21.084569 2 Br s 97 -19.304380 2 Br dxx 100 -18.471126 2 Br dyy 102 -18.471106 2 Br dzz 94 -13.489280 2 Br dyy 96 -13.489293 2 Br dzz 91 -13.202492 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.522616D+01 MO Center= -7.6D-01, 1.9D-11, 1.9D-11, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.288329 1 Pb s 6 -40.743969 1 Pb s 5 30.281622 1 Pb s 3 -19.391420 1 Pb s 22 -16.313823 1 Pb dxx 25 -16.305518 1 Pb dyy 27 -16.305505 1 Pb dzz 37 9.665419 1 Pb dyy 39 9.665454 1 Pb dzz 34 9.471254 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901718D+01 MO Center= -7.7D-01, -1.5D-13, -2.0D-14, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.182909 1 Pb py 15 -1.151030 1 Pb pz 8 -1.031078 1 Pb py 9 1.003291 1 Pb pz 41 -0.706382 1 Pb fxxy 46 -0.706756 1 Pb fyyy 48 -0.706661 1 Pb fyzz 42 0.687346 1 Pb fxxz 47 0.687608 1 Pb fyyz 49 0.687712 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902270D+01 MO Center= -7.7D-01, -4.6D-12, -4.7D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.181856 1 Pb pz 14 1.150006 1 Pb py 9 -1.031092 1 Pb pz 8 -1.003305 1 Pb py 42 -0.706083 1 Pb fxxz 47 -0.706558 1 Pb fyyz 49 -0.706465 1 Pb fzzz 41 -0.687054 1 Pb fxxy 46 -0.687424 1 Pb fyyy 48 -0.687524 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.905910D+01 MO Center= -7.7D-01, -5.5D-12, -5.6D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.750815 1 Pb px 6 -1.452771 1 Pb s 7 -1.440440 1 Pb px 40 -1.034309 1 Pb fxxx 43 -1.030948 1 Pb fxyy 45 -1.030952 1 Pb fxzz 53 -1.012971 1 Pb fxyy 55 -1.012967 1 Pb fxzz 50 -0.997086 1 Pb fxxx 16 0.935134 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.681943D+01 MO Center= -7.7D-01, 2.1D-12, 2.1D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.292642 1 Pb s 5 26.009938 1 Pb s 6 -15.813450 1 Pb s 22 -14.828847 1 Pb dxx 25 -14.825306 1 Pb dyy 27 -14.825304 1 Pb dzz 2 -14.186025 1 Pb s 3 -10.786201 1 Pb s 1 6.424069 1 Pb s 37 3.748291 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.847773D+01 MO Center= 1.8D+00, 1.6D-13, 1.7D-13, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.695767 2 Br s 85 -15.980530 2 Br dxx 88 -15.977284 2 Br dyy 90 -15.977284 2 Br dzz 61 15.344727 2 Br s 64 13.028080 2 Br s 63 5.400587 2 Br s 94 -4.142236 2 Br dyy 96 -4.142236 2 Br dzz 91 -4.119654 2 Br dxx Vector 128 Occ=0.000000D+00 E= 1.324200D+02 MO Center= -7.7D-01, 3.1D-14, 3.1D-14, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.349345 1 Pb s 5 11.163209 1 Pb s 2 -7.518265 1 Pb s 22 -6.406674 1 Pb dxx 25 -6.405412 1 Pb dyy 27 -6.405411 1 Pb dzz 6 -5.534348 1 Pb s 1 4.924874 1 Pb s 3 -4.091599 1 Pb s 37 1.311295 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 12.0 590 Br 1.15 112 12.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -1.454891 0.000000 0.000000 0.029054 0.000000 0.000000 2 Br 3.408602 0.000000 0.000000 -0.029054 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.25 | 5.14 | ---------------------------------------- | WALL | 0.28 | 5.67 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -2766.66287553 0.0D+00 0.02905 0.02905 0.00000 0.00000 87.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.57365 -0.02905 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 12.0 590 Br 1.15 112 12.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6645065318 5.49D-02 3.26D-02 83.3 2 -2766.6646729562 5.69D-03 1.82D-03 90.7 3 -2766.6646895774 2.48D-03 5.44D-04 101.4 4 -2766.6646917321 8.99D-04 2.23D-04 110.7 5 -2766.6646920336 3.43D-04 9.43D-05 118.6 Total DFT energy = -2766.664692033565 One electron energy = -4216.304660734353 Coulomb energy = 1400.493779679494 Exchange-Corr. energy = -107.068715072832 Nuclear repulsion energy = 156.214904094126 Numeric. integr. density = 55.999999865086 Total iterative time = 37.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856728D+02 MO Center= 1.8D+00, -2.8D-14, -2.9D-14, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001039 2 Br s 62 0.025766 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362797D+01 MO Center= 1.8D+00, -3.4D-11, -3.5D-11, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949751 2 Br s 62 -0.097305 2 Br s 65 -0.050741 2 Br s 85 0.049168 2 Br dxx 88 0.049061 2 Br dyy 90 0.049060 2 Br dzz 63 -0.047494 2 Br s 64 -0.031422 2 Br s 91 0.025953 2 Br dxx 94 0.025953 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.745572D+01 MO Center= 1.8D+00, -4.0D-13, -4.1D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000528 2 Br px Vector 4 Occ=1.000000D+00 E=-5.744905D+01 MO Center= 1.8D+00, -9.9D-13, -1.0D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717000 2 Br py 69 -0.697660 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.744895D+01 MO Center= 1.8D+00, 3.1D-11, 3.2D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716999 2 Br pz 68 0.697660 2 Br py Vector 6 Occ=1.000000D+00 E=-9.284848D+00 MO Center= 1.8D+00, -5.8D-10, -5.9D-10, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.940882 2 Br s 64 0.063677 2 Br s Vector 7 Occ=1.000000D+00 E=-7.116819D+00 MO Center= 1.8D+00, -2.0D-10, -2.1D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024951 2 Br px 73 0.095245 2 Br px 112 -0.035959 2 Br fxyy 114 -0.035961 2 Br fxzz 109 -0.033399 2 Br fxxx 119 -0.027248 2 Br fxxx 76 0.026173 2 Br px Vector 8 Occ=1.000000D+00 E=-7.096269D+00 MO Center= 1.8D+00, -1.9D-10, -2.0D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727128 2 Br py 72 -0.707516 2 Br pz 74 0.053179 2 Br py 75 -0.051745 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.095636D+00 MO Center= 1.8D+00, 3.3D-10, 3.4D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727485 2 Br pz 71 0.707863 2 Br py 75 0.053775 2 Br pz 74 0.052325 2 Br py Vector 10 Occ=1.000000D+00 E=-5.967209D+00 MO Center= -7.9D-01, -2.4D-10, -2.5D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004736 1 Pb s 2 0.962041 1 Pb s 4 -0.407823 1 Pb s 1 -0.295675 1 Pb s 6 -0.181656 1 Pb s 5 -0.048262 1 Pb s 34 0.043612 1 Pb dxx 37 0.043744 1 Pb dyy 39 0.043757 1 Pb dzz 28 0.040829 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.767993D+00 MO Center= -7.9D-01, -1.8D-10, -1.8D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801689 1 Pb py 12 -0.780063 1 Pb pz 8 -0.201274 1 Pb py 9 0.195845 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.767759D+00 MO Center= -7.9D-01, -1.0D-10, -1.1D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118067 1 Pb px 7 -0.280888 1 Pb px 6 -0.042180 1 Pb s 13 0.037682 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.755938D+00 MO Center= -7.9D-01, -1.8D-11, -1.9D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802710 1 Pb pz 11 0.781056 1 Pb py 9 -0.201696 1 Pb pz 8 -0.196255 1 Pb py 15 0.030615 1 Pb pz 14 0.029790 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.146539D+00 MO Center= 1.8D+00, 1.3D-11, 1.3D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.968769 2 Br dxx 88 -0.484989 2 Br dyy 90 -0.484089 2 Br dzz 91 0.077857 2 Br dxx 94 -0.040632 2 Br dyy 96 -0.040566 2 Br dzz 89 0.032900 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.141338D+00 MO Center= 1.8D+00, -4.6D-11, -4.7D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203651 2 Br dxy 87 -1.171185 2 Br dxz 92 0.095806 2 Br dxy 93 -0.093221 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.140643D+00 MO Center= 1.8D+00, 1.1D-10, 1.1D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203650 2 Br dxz 86 1.171183 2 Br dxy 93 0.095848 2 Br dxz 92 0.093262 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.124904D+00 MO Center= 1.8D+00, 1.4D-10, 1.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840238 2 Br dyy 90 -0.840237 2 Br dzz 94 0.064511 2 Br dyy 96 -0.064511 2 Br dzz 89 0.046081 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.124894D+00 MO Center= 1.8D+00, 1.4D-10, 1.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680154 2 Br dyz 95 0.128994 2 Br dyz 90 0.032490 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.223952D+00 MO Center= -6.7D-01, 1.4D-09, 1.5D-09, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.838941 1 Pb dxx 26 0.432224 1 Pb dyz 25 -0.426167 1 Pb dyy 27 -0.414346 1 Pb dzz 28 0.156422 1 Pb dxx 63 0.125473 2 Br s 31 -0.072265 1 Pb dyy 33 -0.070400 1 Pb dzz 64 0.069489 2 Br s 32 0.068179 1 Pb dyz Vector 20 Occ=1.000000D+00 E=-1.215457D+00 MO Center= -7.9D-01, -2.6D-10, -2.7D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.127656 1 Pb dxy 24 -1.097234 1 Pb dxz 29 0.188009 1 Pb dxy 30 -0.182937 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.207812D+00 MO Center= -7.9D-01, -5.7D-10, -5.9D-10, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.117777 1 Pb dxz 23 1.087621 1 Pb dxy 30 0.201828 1 Pb dxz 29 0.196383 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.206915D+00 MO Center= -7.9D-01, -1.1D-11, -1.1D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782273 1 Pb dyy 27 -0.782274 1 Pb dzz 31 0.137030 1 Pb dyy 33 -0.137026 1 Pb dzz 26 0.042794 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.204958D+00 MO Center= -7.8D-01, 2.5D-10, 2.6D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.506715 1 Pb dyz 32 0.260711 1 Pb dyz 22 -0.227389 1 Pb dxx 27 0.145711 1 Pb dzz 25 0.104499 1 Pb dyy 6 -0.076309 1 Pb s 28 -0.040535 1 Pb dxx 63 -0.038892 2 Br s 5 0.036566 1 Pb s 33 0.034181 1 Pb dzz Vector 24 Occ=1.000000D+00 E=-1.105122D+00 MO Center= 1.6D+00, -4.5D-09, -4.6D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.569535 2 Br s 64 0.340241 2 Br s 22 -0.227021 1 Pb dxx 25 0.117078 1 Pb dyy 27 0.117067 1 Pb dzz 97 0.098085 2 Br dxx 3 -0.086584 1 Pb s 5 0.080464 1 Pb s 6 0.072387 1 Pb s 100 0.067899 2 Br dyy Vector 25 Occ=1.000000D+00 E=-8.183491D-01 MO Center= -2.9D-01, -6.0D-10, -6.2D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.863426 1 Pb s 3 -0.635064 1 Pb s 5 0.596466 1 Pb s 2 0.412584 1 Pb s 4 -0.315227 1 Pb s 73 -0.157755 2 Br px 34 -0.134171 1 Pb dxx 37 -0.130728 1 Pb dyy 39 -0.130194 1 Pb dzz 63 -0.129564 2 Br s Vector 26 Occ=1.000000D+00 E=-6.352314D-01 MO Center= 9.7D-01, -6.4D-08, -6.6D-08, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.578751 1 Pb s 73 0.452647 2 Br px 76 0.302163 2 Br px 3 -0.276637 1 Pb s 5 0.250069 1 Pb s 10 0.190383 1 Pb px 2 0.182035 1 Pb s 4 -0.165456 1 Pb s 79 0.147757 2 Br px 13 -0.135258 1 Pb px Vector 27 Occ=1.000000D+00 E=-6.035416D-01 MO Center= 1.7D+00, 6.0D-08, 6.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304414 2 Br pz 74 0.296205 2 Br py 78 0.251181 2 Br pz 77 0.244403 2 Br py 81 0.142067 2 Br pz 80 0.138235 2 Br py 121 0.076123 2 Br fxxz 120 0.074068 2 Br fxxy 72 -0.067237 2 Br pz 24 -0.065778 1 Pb dxz Vector 28 Occ=1.000000D+00 E=-6.014710D-01 MO Center= 1.7D+00, -1.8D-09, -1.8D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.305782 2 Br py 75 -0.297529 2 Br pz 77 0.251502 2 Br py 78 -0.244718 2 Br pz 80 0.150848 2 Br py 81 -0.146777 2 Br pz 120 0.078166 2 Br fxxy 121 -0.076059 2 Br fxxz 23 -0.068486 1 Pb dxy 71 -0.067774 2 Br py Vector 29 Occ=1.000000D+00 E=-4.315362D-01 MO Center= -6.6D-01, 8.1D-09, 8.3D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.427343 1 Pb pz 17 0.415819 1 Pb py 12 -0.333954 1 Pb pz 11 -0.324946 1 Pb py 15 0.235833 1 Pb pz 14 0.229476 1 Pb py 75 -0.111000 2 Br pz 74 -0.108006 2 Br py 21 0.097187 1 Pb pz 20 0.094564 1 Pb py Vector 30 Occ=0.000000D+00 E=-2.852837D-01 MO Center= -6.9D-01, 2.6D-09, 2.7D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.363527 1 Pb py 18 -0.353712 1 Pb pz 11 -0.301713 1 Pb py 12 0.293574 1 Pb pz 20 0.192258 1 Pb py 21 -0.187076 1 Pb pz 14 0.173262 1 Pb py 15 -0.168583 1 Pb pz 74 -0.105605 2 Br py 75 0.102758 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.234286D-01 MO Center= -6.4D-01, 1.2D-08, 1.3D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.522926 1 Pb px 19 0.451095 1 Pb px 10 -0.393634 1 Pb px 73 0.306854 2 Br px 5 0.272976 1 Pb s 79 0.245565 2 Br px 13 0.228423 1 Pb px 64 -0.153727 2 Br s 63 -0.148127 2 Br s 76 0.128060 2 Br px Vector 32 Occ=0.000000D+00 E=-1.236768D-01 MO Center= 2.9D-01, -6.4D-08, -6.6D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.607042 2 Br s 6 2.869322 1 Pb s 5 -1.862557 1 Pb s 34 -1.076611 1 Pb dxx 37 -0.932781 1 Pb dyy 39 -0.933720 1 Pb dzz 19 -0.777815 1 Pb px 106 -0.715061 2 Br dyy 108 -0.716282 2 Br dzz 82 -0.654954 2 Br px Vector 33 Occ=0.000000D+00 E=-8.268781D-02 MO Center= 2.8D+00, -5.5D-07, -5.7D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.758648 1 Pb s 82 -1.374042 2 Br px 5 -1.110860 1 Pb s 34 -0.876536 1 Pb dxx 37 -0.590740 1 Pb dyy 39 -0.591183 1 Pb dzz 19 -0.539769 1 Pb px 66 -0.475958 2 Br s 103 0.371542 2 Br dxx 65 0.331297 2 Br s Vector 34 Occ=0.000000D+00 E=-8.001978D-02 MO Center= 1.7D+00, -1.4D-08, -1.3D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.910573 2 Br py 84 -0.886457 2 Br pz 80 -0.590147 2 Br py 81 0.574536 2 Br pz 74 -0.450054 2 Br py 75 0.438181 2 Br pz 17 -0.428719 1 Pb py 18 0.417328 1 Pb pz 127 0.242148 2 Br fyzz 125 0.240673 2 Br fyyy Vector 35 Occ=0.000000D+00 E=-7.491810D-02 MO Center= 2.0D+00, 5.5D-07, 5.7D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.010711 2 Br pz 83 0.983883 2 Br py 81 -0.631850 2 Br pz 80 -0.615059 2 Br py 75 -0.520731 2 Br pz 74 -0.506864 2 Br py 128 0.268588 2 Br fzzz 126 0.267036 2 Br fyyz 125 0.261482 2 Br fyyy 127 0.259797 2 Br fyzz Vector 36 Occ=0.000000D+00 E=-6.119221D-02 MO Center= -1.1D+00, -5.2D-08, -5.4D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.958061 1 Pb px 6 -1.183853 1 Pb s 79 1.077447 2 Br px 34 0.863259 1 Pb dxx 16 -0.841250 1 Pb px 5 0.772478 1 Pb s 103 -0.754714 2 Br dxx 37 0.452208 1 Pb dyy 39 0.451977 1 Pb dzz 73 0.422358 2 Br px Vector 37 Occ=0.000000D+00 E=-4.292623D-02 MO Center= -7.4D-01, 4.0D-10, 7.1D-10, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.405964 1 Pb py 21 -1.368407 1 Pb pz 17 -1.151929 1 Pb py 18 1.121168 1 Pb pz 83 -0.725204 2 Br py 84 0.705830 2 Br pz 56 0.290820 1 Pb fyyy 58 0.283303 1 Pb fyzz 59 -0.283280 1 Pb fzzz 51 0.275890 1 Pb fxxy Vector 38 Occ=0.000000D+00 E=-2.984188D-02 MO Center= -1.0D+00, 3.7D-08, 3.7D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.310591 1 Pb pz 20 1.275555 1 Pb py 18 -1.042761 1 Pb pz 17 -1.014874 1 Pb py 84 -0.567163 2 Br pz 83 -0.552000 2 Br py 36 -0.347142 1 Pb dxz 35 -0.337875 1 Pb dxy 105 0.327097 2 Br dxz 104 0.318364 2 Br dxy Vector 39 Occ=0.000000D+00 E=-1.779701D-02 MO Center= 6.1D-01, 1.4D-07, 1.4D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.112389 1 Pb dyz 107 1.039302 2 Br dyz 6 0.602990 1 Pb s 26 -0.301105 1 Pb dyz 5 -0.241304 1 Pb s 34 -0.162212 1 Pb dxx 54 0.154929 1 Pb fxyz 123 -0.151728 2 Br fxyz 95 0.149750 2 Br dyz 65 0.148404 2 Br s Vector 40 Occ=0.000000D+00 E=-1.726312D-02 MO Center= 6.0D-01, 6.0D-08, 6.1D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.557474 1 Pb dyy 39 -0.557525 1 Pb dzz 106 0.517228 2 Br dyy 108 -0.517253 2 Br dzz 25 -0.155847 1 Pb dyy 27 0.155850 1 Pb dzz 122 -0.075268 2 Br fxyy 124 0.075258 2 Br fxzz 94 0.074543 2 Br dyy 96 -0.074548 2 Br dzz Vector 41 Occ=0.000000D+00 E= 1.190809D-03 MO Center= 7.1D-01, -6.9D-08, -7.1D-08, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.843427 1 Pb pz 17 0.817036 1 Pb py 21 -0.740950 1 Pb pz 20 -0.718289 1 Pb py 105 0.623667 2 Br dxz 104 0.603202 2 Br dxy 36 -0.592552 1 Pb dxz 35 -0.573390 1 Pb dxy 84 0.260566 2 Br pz 83 0.252548 2 Br py Vector 42 Occ=0.000000D+00 E= 1.332659D-03 MO Center= 7.9D-01, -5.2D-08, -5.4D-08, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.708008 1 Pb py 104 0.699236 2 Br dxy 18 -0.684502 1 Pb pz 105 -0.677155 2 Br dxz 35 -0.609927 1 Pb dxy 36 0.590416 1 Pb dxz 20 -0.527452 1 Pb py 21 0.509321 1 Pb pz 23 0.237879 1 Pb dxy 24 -0.230263 1 Pb dxz Vector 43 Occ=0.000000D+00 E= 6.345352D-02 MO Center= 5.1D-01, 1.6D-08, 1.6D-08, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.728809 2 Br s 6 -3.103703 1 Pb s 66 2.673902 2 Br s 106 -1.757488 2 Br dyy 108 -1.750460 2 Br dzz 37 1.166465 1 Pb dyy 39 1.155680 1 Pb dzz 16 -1.123141 1 Pb px 100 -1.119253 2 Br dyy 102 -1.118731 2 Br dzz Vector 44 Occ=0.000000D+00 E= 6.668545D-02 MO Center= 3.5D-01, 4.6D-09, 4.7D-09, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.788630 1 Pb dyy 39 -0.789069 1 Pb dzz 106 -0.623554 2 Br dyy 108 0.623749 2 Br dzz 25 -0.164910 1 Pb dyy 27 0.164927 1 Pb dzz 53 -0.104337 1 Pb fxyy 55 0.104301 1 Pb fxzz 31 -0.079184 1 Pb dyy 33 0.079157 1 Pb dzz Vector 45 Occ=0.000000D+00 E= 6.746431D-02 MO Center= 3.5D-01, 3.6D-09, 3.7D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.537989 1 Pb dyz 6 1.412552 1 Pb s 107 1.209556 2 Br dyz 65 -0.769589 2 Br s 39 -0.569905 1 Pb dzz 37 -0.528469 1 Pb dyy 5 -0.462031 1 Pb s 16 0.376953 1 Pb px 26 0.306769 1 Pb dyz 79 0.283665 2 Br px Vector 46 Occ=0.000000D+00 E= 9.050884D-02 MO Center= 4.9D-01, 2.9D-08, 2.9D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.048401 1 Pb s 5 -4.438977 1 Pb s 66 4.192515 2 Br s 37 -3.862292 1 Pb dyy 39 -3.857123 1 Pb dzz 34 -2.767106 1 Pb dxx 82 -1.487307 2 Br px 106 -1.447953 2 Br dyy 108 -1.451523 2 Br dzz 79 1.302515 2 Br px Vector 47 Occ=0.000000D+00 E= 1.269823D-01 MO Center= 2.3D+00, -1.4D-07, -1.4D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.339696 1 Pb s 65 3.185309 2 Br s 66 3.015122 2 Br s 103 -2.477664 2 Br dxx 5 -2.382311 1 Pb s 34 -1.955776 1 Pb dxx 37 -1.851801 1 Pb dyy 39 -1.851565 1 Pb dzz 73 -1.815639 2 Br px 16 1.541452 1 Pb px Vector 48 Occ=0.000000D+00 E= 1.439871D-01 MO Center= 1.2D+00, 7.1D-08, 7.4D-08, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.408571 2 Br pz 75 1.374462 2 Br pz 80 1.369782 2 Br py 74 1.336615 2 Br py 36 1.274419 1 Pb dxz 35 1.239417 1 Pb dxy 105 1.028396 2 Br dxz 121 -1.015266 2 Br fxxz 104 1.000160 2 Br dxy 120 -0.987319 2 Br fxxy Vector 49 Occ=0.000000D+00 E= 1.450807D-01 MO Center= 1.3D+00, 1.3D-08, 1.3D-08, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.506868 2 Br py 81 -1.465529 2 Br pz 74 1.454246 2 Br py 75 -1.414349 2 Br pz 35 1.247072 1 Pb dxy 36 -1.212771 1 Pb dxz 120 -1.071587 2 Br fxxy 121 1.042179 2 Br fxxz 104 0.985087 2 Br dxy 105 -0.957984 2 Br dxz Vector 50 Occ=0.000000D+00 E= 1.704110D-01 MO Center= -3.2D-02, 3.3D-09, 3.3D-09, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.578232 1 Pb s 34 -4.357443 1 Pb dxx 5 -3.012679 1 Pb s 37 -2.037395 1 Pb dyy 39 -2.037390 1 Pb dzz 73 1.650353 2 Br px 119 -1.346501 2 Br fxxx 103 1.202940 2 Br dxx 66 -1.097822 2 Br s 122 -1.094799 2 Br fxyy Vector 51 Occ=0.000000D+00 E= 1.881528D-01 MO Center= 5.9D-01, -1.6D-08, -1.7D-08, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.672931 2 Br py 81 -2.601371 2 Br pz 74 1.811549 2 Br py 75 -1.763064 2 Br pz 35 -1.487634 1 Pb dxy 36 1.447803 1 Pb dxz 125 -1.314607 2 Br fyyy 127 -1.305733 2 Br fyzz 128 1.279665 2 Br fzzz 126 1.270035 2 Br fyyz Vector 52 Occ=0.000000D+00 E= 1.929603D-01 MO Center= 6.8D-01, 3.4D-08, 3.5D-08, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.694478 2 Br pz 80 2.622362 2 Br py 75 1.841747 2 Br pz 74 1.792438 2 Br py 36 -1.402361 1 Pb dxz 35 -1.364831 1 Pb dxy 126 -1.334238 2 Br fyyz 128 -1.326034 2 Br fzzz 127 -1.299213 2 Br fyzz 125 -1.290309 2 Br fyyy Vector 53 Occ=0.000000D+00 E= 2.786186D-01 MO Center= 5.2D-01, -7.2D-09, -7.3D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 7.826673 2 Br px 34 5.242546 1 Pb dxx 103 -4.915201 2 Br dxx 16 4.102298 1 Pb px 6 -3.658494 1 Pb s 5 3.380513 1 Pb s 37 2.288410 1 Pb dyy 39 2.288287 1 Pb dzz 65 -1.983110 2 Br s 122 -1.744047 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.550496D-01 MO Center= 3.4D-03, -6.9D-09, -7.1D-09, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.259518 1 Pb pz 17 2.197991 1 Pb py 52 -1.518096 1 Pb fxxz 51 -1.476709 1 Pb fxxy 21 -0.979589 1 Pb pz 20 -0.952917 1 Pb py 57 -0.867522 1 Pb fyyz 105 -0.861121 2 Br dxz 58 -0.847895 1 Pb fyzz 104 -0.837609 2 Br dxy Vector 55 Occ=0.000000D+00 E= 3.585650D-01 MO Center= 3.5D-01, 1.8D-11, 2.2D-11, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.883306 1 Pb py 18 -1.831886 1 Pb pz 51 -1.434722 1 Pb fxxy 52 1.395605 1 Pb fxxz 104 -1.087597 2 Br dxy 105 1.057984 2 Br dxz 20 -0.882411 1 Pb py 98 0.866838 2 Br dxy 21 0.858321 1 Pb pz 99 -0.843236 2 Br dxz Vector 56 Occ=0.000000D+00 E= 3.918851D-01 MO Center= 5.8D-01, -2.1D-08, -2.1D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.067882 2 Br px 16 7.492093 1 Pb px 65 -4.334972 2 Br s 34 3.931513 1 Pb dxx 103 -3.129598 2 Br dxx 73 2.095969 2 Br px 122 -1.829761 2 Br fxyy 124 -1.829669 2 Br fxzz 119 -1.788420 2 Br fxxx 6 1.724016 1 Pb s Vector 57 Occ=0.000000D+00 E= 4.014055D-01 MO Center= 3.6D-01, 1.1D-08, 1.2D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.700160 1 Pb py 18 -2.629659 1 Pb pz 104 1.442650 2 Br dxy 105 -1.405328 2 Br dxz 58 -1.188590 1 Pb fyzz 56 -1.166967 1 Pb fyyy 57 1.159251 1 Pb fyyz 59 1.135908 1 Pb fzzz 98 -0.893634 2 Br dxy 99 0.870534 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.014391D-01 MO Center= 6.9D-01, 3.3D-08, 3.4D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.387889 1 Pb pz 17 2.326197 1 Pb py 105 1.587410 2 Br dxz 104 1.546008 2 Br dxy 59 -1.030441 1 Pb fzzz 56 -1.005788 1 Pb fyyy 99 -0.999673 2 Br dxz 98 -0.973582 2 Br dxy 57 -0.961283 1 Pb fyyz 58 -0.930635 1 Pb fyzz Vector 59 Occ=0.000000D+00 E= 4.185524D-01 MO Center= 8.4D-02, -1.2D-08, -1.2D-08, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.884371 1 Pb fxyz 123 -1.783693 2 Br fxyz 6 -0.775319 1 Pb s 107 -0.718862 2 Br dyz 101 0.536488 2 Br dyz 44 0.460544 1 Pb fxyz 5 0.317824 1 Pb s 65 -0.316965 2 Br s 113 0.248588 2 Br fxyz 34 0.196872 1 Pb dxx Vector 60 Occ=0.000000D+00 E= 4.232818D-01 MO Center= 1.4D-01, -7.2D-09, -7.4D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.419503 1 Pb fxyy 55 -1.419531 1 Pb fxzz 122 -0.903783 2 Br fxyy 124 0.903791 2 Br fxzz 106 -0.390153 2 Br dyy 108 0.390154 2 Br dzz 100 0.306107 2 Br dyy 102 -0.306092 2 Br dzz 43 0.230527 1 Pb fxyy 45 -0.230534 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.381038D-01 MO Center= 1.7D+00, -9.5D-09, -9.8D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.230540 2 Br dyz 107 -1.779516 2 Br dyz 54 -0.768178 1 Pb fxyz 6 -0.404205 1 Pb s 65 -0.371583 2 Br s 89 -0.325327 2 Br dyz 16 0.238155 1 Pb px 5 0.234507 1 Pb s 34 0.226679 1 Pb dxx 38 0.208341 1 Pb dyz Vector 62 Occ=0.000000D+00 E= 4.385501D-01 MO Center= 1.6D+00, -1.4D-08, -1.4D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.105911 2 Br dyy 102 -1.105860 2 Br dzz 106 -0.877425 2 Br dyy 108 0.877451 2 Br dzz 53 -0.430787 1 Pb fxyy 55 0.430779 1 Pb fxzz 88 -0.161865 2 Br dyy 90 0.161863 2 Br dzz 122 0.116506 2 Br fxyy 124 -0.116506 2 Br fxzz Vector 63 Occ=0.000000D+00 E= 4.459547D-01 MO Center= -7.2D-01, 8.4D-09, 8.6D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.598697 1 Pb fyyz 58 -1.473788 1 Pb fyzz 59 -0.517120 1 Pb fzzz 56 0.474951 1 Pb fyyy 126 0.303748 2 Br fyyz 127 -0.280828 2 Br fyzz 47 0.261081 1 Pb fyyz 48 -0.241039 1 Pb fyzz 128 -0.087925 2 Br fzzz 49 -0.080053 1 Pb fzzz Vector 64 Occ=0.000000D+00 E= 4.608971D-01 MO Center= -6.9D-01, 1.0D-09, 1.1D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.548055 1 Pb fyzz 57 1.423032 1 Pb fyyz 56 -0.551228 1 Pb fyyy 59 -0.510485 1 Pb fzzz 127 0.344929 2 Br fyzz 126 0.319516 2 Br fyyz 48 0.256429 1 Pb fyzz 47 0.235672 1 Pb fyyz 99 0.111128 2 Br dxz 98 0.108116 2 Br dxy Vector 65 Occ=0.000000D+00 E= 4.949988D-01 MO Center= 8.6D-01, 4.8D-09, 4.9D-09, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.231276 1 Pb px 6 6.625518 1 Pb s 65 -5.940184 2 Br s 79 4.572140 2 Br px 103 -3.384924 2 Br dxx 73 -2.586981 2 Br px 53 -1.877085 1 Pb fxyy 55 -1.876166 1 Pb fxzz 34 1.838828 1 Pb dxx 97 1.740968 2 Br dxx Vector 66 Occ=0.000000D+00 E= 5.476494D-01 MO Center= 9.9D-01, -1.0D-08, -1.0D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.306585 2 Br fxxy 121 1.271214 2 Br fxxz 74 1.237594 2 Br py 75 -1.204079 2 Br pz 98 -1.151707 2 Br dxy 99 1.120525 2 Br dxz 104 0.974962 2 Br dxy 105 -0.948565 2 Br dxz 51 -0.690819 1 Pb fxxy 52 0.672110 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.518008D-01 MO Center= 1.0D+00, -1.0D-08, -1.1D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 -1.335384 2 Br fxxz 120 -1.299231 2 Br fxxy 75 1.273930 2 Br pz 74 1.239451 2 Br py 99 -1.152180 2 Br dxz 98 -1.120991 2 Br dxy 105 0.993688 2 Br dxz 104 0.966790 2 Br dxy 52 -0.680172 1 Pb fxxz 72 0.671443 2 Br pz Vector 68 Occ=0.000000D+00 E= 6.127011D-01 MO Center= 1.8D+00, 1.4D-08, 1.4D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.912892 2 Br fyyz 127 -1.761706 2 Br fyzz 128 -0.619520 2 Br fzzz 125 0.568605 2 Br fyyy 57 -0.290176 1 Pb fyyz 58 0.267720 1 Pb fyzz 116 -0.240944 2 Br fyyz 117 0.220948 2 Br fyzz 118 0.089869 2 Br fzzz 59 0.087803 1 Pb fzzz Vector 69 Occ=0.000000D+00 E= 6.132524D-01 MO Center= 1.7D+00, 1.4D-08, 1.4D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.881111 2 Br fyzz 126 1.729648 2 Br fyyz 125 -0.643168 2 Br fyyy 128 -0.593165 2 Br fzzz 58 -0.314916 1 Pb fyzz 57 -0.290160 1 Pb fyyz 117 -0.250844 2 Br fyzz 116 -0.231276 2 Br fyyz 56 0.100607 1 Pb fyyy 59 0.092233 1 Pb fzzz Vector 70 Occ=0.000000D+00 E= 6.746696D-01 MO Center= 1.9D+00, -6.1D-08, -6.3D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 22.239031 2 Br s 6 9.722539 1 Pb s 64 -7.260448 2 Br s 97 -6.308188 2 Br dxx 103 -5.932837 2 Br dxx 100 -5.710247 2 Br dyy 102 -5.709699 2 Br dzz 66 5.206665 2 Br s 106 -4.828737 2 Br dyy 108 -4.829323 2 Br dzz Vector 71 Occ=0.000000D+00 E= 6.843566D-01 MO Center= 1.2D+00, 3.6D-09, 3.7D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.955105 2 Br fxyz 54 2.071599 1 Pb fxyz 6 0.942086 1 Pb s 44 0.472871 1 Pb fxyz 38 0.404047 1 Pb dyz 107 -0.397870 2 Br dyz 113 -0.396922 2 Br fxyz 5 -0.380697 1 Pb s 37 -0.231724 1 Pb dyy 39 -0.220500 1 Pb dzz Vector 72 Occ=0.000000D+00 E= 6.852085D-01 MO Center= 1.2D+00, 2.4D-09, 2.5D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.970468 2 Br fxyy 124 -1.970510 2 Br fxzz 53 1.045899 1 Pb fxyy 55 -1.045996 1 Pb fxzz 43 0.241060 1 Pb fxyy 45 -0.241081 1 Pb fxzz 37 0.203823 1 Pb dyy 39 -0.203689 1 Pb dzz 106 -0.200773 2 Br dyy 108 0.200717 2 Br dzz Vector 73 Occ=0.000000D+00 E= 7.299606D-01 MO Center= 6.8D-01, -7.7D-08, -7.9D-08, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.500218 1 Pb s 5 -8.875427 1 Pb s 37 -5.289896 1 Pb dyy 39 -5.285047 1 Pb dzz 65 5.221248 2 Br s 73 -5.106556 2 Br px 34 -3.737466 1 Pb dxx 119 3.641484 2 Br fxxx 70 -2.632199 2 Br px 97 -2.058457 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.717104D-01 MO Center= 1.2D+00, 2.7D-09, 3.4D-09, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.006140 2 Br py 75 -6.818206 2 Br pz 71 3.698567 2 Br py 120 -3.650467 2 Br fxxy 72 -3.599356 2 Br pz 121 3.552526 2 Br fxxz 125 -3.470334 2 Br fyyy 127 -3.464153 2 Br fyzz 126 3.370716 2 Br fyyz 128 3.377428 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.732287D-01 MO Center= -8.5D-01, 1.1D-07, 1.2D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 34.255756 1 Pb s 5 -16.178342 1 Pb s 34 -12.757992 1 Pb dxx 37 -8.806135 1 Pb dyy 39 -8.794780 1 Pb dzz 65 8.111248 2 Br s 16 -5.465054 1 Pb px 79 -2.759594 2 Br px 33 -2.293181 1 Pb dzz 31 -2.274769 1 Pb dyy Vector 76 Occ=0.000000D+00 E= 7.763663D-01 MO Center= 1.1D+00, -6.3D-08, -6.5D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.877049 2 Br pz 74 6.692488 2 Br py 72 3.628893 2 Br pz 121 -3.595875 2 Br fxxz 71 3.531503 2 Br py 120 -3.499400 2 Br fxxy 126 -3.419043 2 Br fyyz 128 -3.413069 2 Br fzzz 125 -3.321296 2 Br fyyy 127 -3.327770 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.902750D-01 MO Center= -3.7D-01, 9.0D-08, 9.2D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 27.423073 1 Pb s 5 -11.840037 1 Pb s 37 -6.858515 1 Pb dyy 39 -6.823146 1 Pb dzz 65 -5.176736 2 Br s 34 -4.446873 1 Pb dxx 79 4.030982 2 Br px 16 3.697111 1 Pb px 73 3.485184 2 Br px 32 -2.104375 1 Pb dyz Vector 78 Occ=0.000000D+00 E= 8.011523D-01 MO Center= -8.2D-01, 1.7D-08, 1.8D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.510054 1 Pb dyy 33 -1.510654 1 Pb dzz 37 -0.951111 1 Pb dyy 39 0.947647 1 Pb dzz 25 -0.708032 1 Pb dyy 27 0.708041 1 Pb dzz 106 0.173709 2 Br dyy 108 -0.173665 2 Br dzz 53 -0.084986 1 Pb fxyy 55 0.084466 1 Pb fxzz Vector 79 Occ=0.000000D+00 E= 8.091624D-01 MO Center= -9.7D-03, -2.0D-08, -2.0D-08, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.268308 2 Br py 75 -3.179359 2 Br pz 80 2.207201 2 Br py 81 -2.147180 2 Br pz 35 -2.118493 1 Pb dxy 125 -2.112328 2 Br fyyy 127 -2.110138 2 Br fyzz 36 2.060969 1 Pb dxz 126 2.052552 2 Br fyyz 128 2.054930 2 Br fzzz Vector 80 Occ=0.000000D+00 E= 8.127709D-01 MO Center= -3.6D-01, 2.6D-08, 2.6D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 39.495731 1 Pb s 5 -17.239412 1 Pb s 37 -9.823364 1 Pb dyy 39 -9.857939 1 Pb dzz 34 -8.089874 1 Pb dxx 79 4.400048 2 Br px 73 4.291483 2 Br px 122 -2.699983 2 Br fxyy 124 -2.703402 2 Br fxzz 16 2.628402 1 Pb px Vector 81 Occ=0.000000D+00 E= 8.136322D-01 MO Center= -2.1D-02, -6.4D-09, -6.6D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.428100 2 Br pz 74 3.335137 2 Br py 81 2.280985 2 Br pz 80 2.219090 2 Br py 126 -2.182991 2 Br fyyz 128 -2.177925 2 Br fzzz 36 -2.134549 1 Pb dxz 125 -2.118698 2 Br fyyy 127 -2.124199 2 Br fyzz 35 -2.076559 1 Pb dxy Vector 82 Occ=0.000000D+00 E= 8.643476D-01 MO Center= 1.1D+00, -1.8D-08, -1.9D-08, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 22.308851 1 Pb s 5 -12.346976 1 Pb s 79 -9.860589 2 Br px 34 -9.494944 1 Pb dxx 37 -6.751574 1 Pb dyy 39 -6.756657 1 Pb dzz 73 -5.824679 2 Br px 122 5.679820 2 Br fxyy 124 5.679564 2 Br fxzz 16 -5.605031 1 Pb px Vector 83 Occ=0.000000D+00 E= 9.611028D-01 MO Center= 6.9D-01, -4.3D-09, -4.4D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.390136 2 Br fxxy 121 -2.325702 2 Br fxxz 29 -1.596491 1 Pb dxy 30 1.553455 1 Pb dxz 74 -1.355898 2 Br py 75 1.319337 2 Br pz 51 -0.761920 1 Pb fxxy 52 0.741392 1 Pb fxxz 23 0.721545 1 Pb dxy 24 -0.702094 1 Pb dxz Vector 84 Occ=0.000000D+00 E= 9.626853D-01 MO Center= 7.4D-01, -3.6D-09, -3.7D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.420704 2 Br fxxz 120 2.355452 2 Br fxxy 30 -1.547964 1 Pb dxz 29 -1.506236 1 Pb dxy 75 -1.354345 2 Br pz 74 -1.317846 2 Br py 52 -0.826614 1 Pb fxxz 51 -0.804318 1 Pb fxxy 24 0.704402 1 Pb dxz 72 -0.705113 2 Br pz Vector 85 Occ=0.000000D+00 E= 1.280042D+00 MO Center= 5.4D-01, -1.4D-09, -1.4D-09, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.073798 1 Pb s 5 -7.135064 1 Pb s 65 -6.949423 2 Br s 16 5.636830 1 Pb px 73 -4.947038 2 Br px 37 -4.018441 1 Pb dyy 39 -4.018612 1 Pb dzz 119 3.143522 2 Br fxxx 53 -2.914345 1 Pb fxyy 55 -2.914272 1 Pb fxzz Vector 86 Occ=0.000000D+00 E= 1.376787D+00 MO Center= -7.8D-01, -9.7D-10, -1.0D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.007164 1 Pb py 15 -3.900247 1 Pb pz 51 -3.516000 1 Pb fxxy 52 3.422180 1 Pb fxxz 56 -3.410583 1 Pb fyyy 58 -3.424843 1 Pb fyzz 57 3.334662 1 Pb fyyz 59 3.319182 1 Pb fzzz 17 2.960219 1 Pb py 18 -2.881230 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.399459D+00 MO Center= -7.9D-01, 7.2D-08, 7.4D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.016204 1 Pb pz 14 3.909009 1 Pb py 52 -3.530930 1 Pb fxxz 51 -3.436695 1 Pb fxxy 57 -3.437008 1 Pb fyyz 59 -3.442653 1 Pb fzzz 56 -3.350926 1 Pb fyyy 58 -3.344804 1 Pb fyzz 18 2.989537 1 Pb pz 17 2.909751 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.400498D+00 MO Center= 1.6D+00, -7.3D-08, -7.5D-08, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 57.371006 2 Br s 97 -17.679401 2 Br dxx 64 -17.350619 2 Br s 100 -16.821226 2 Br dyy 102 -16.821335 2 Br dzz 6 15.773007 1 Pb s 103 -8.097510 2 Br dxx 106 -7.458747 2 Br dyy 108 -7.458704 2 Br dzz 66 5.731045 2 Br s Vector 89 Occ=0.000000D+00 E= 1.557873D+00 MO Center= 2.8D-01, -3.1D-09, -3.2D-09, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 20.320088 2 Br s 64 -6.380279 2 Br s 100 -5.932596 2 Br dyy 102 -5.932397 2 Br dzz 97 -5.377445 2 Br dxx 16 5.280655 1 Pb px 50 -5.125271 1 Pb fxxx 53 -4.541936 1 Pb fxyy 55 -4.540364 1 Pb fxzz 13 4.433368 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.775043D+00 MO Center= 1.6D+00, 1.3D-07, 1.4D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -2.406998 2 Br fxyz 95 2.383311 2 Br dyz 101 -2.300626 2 Br dyz 123 1.498072 2 Br fxyz 44 0.994464 1 Pb fxyz 107 0.950895 2 Br dyz 6 0.833316 1 Pb s 89 -0.694322 2 Br dyz 54 -0.349537 1 Pb fxyz 5 -0.255527 1 Pb s Vector 91 Occ=0.000000D+00 E= 1.775273D+00 MO Center= 1.6D+00, 1.5D-07, 1.6D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.199518 2 Br dyy 96 -1.199499 2 Br dzz 112 -1.186903 2 Br fxyy 114 1.186814 2 Br fxzz 100 -1.157867 2 Br dyy 102 1.158172 2 Br dzz 122 0.739487 2 Br fxyy 124 -0.739406 2 Br fxzz 43 0.477753 1 Pb fxyy 45 -0.477921 1 Pb fxzz Vector 92 Occ=0.000000D+00 E= 1.793788D+00 MO Center= 1.6D+00, -3.0D-07, -3.1D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.954932 2 Br dxy 92 1.909415 2 Br dxy 99 1.902166 2 Br dxz 93 -1.857878 2 Br dxz 74 1.841902 2 Br py 75 -1.792142 2 Br pz 71 1.048676 2 Br py 72 -1.020345 2 Br pz 104 0.996981 2 Br dxy 105 -0.970070 2 Br dxz Vector 93 Occ=0.000000D+00 E= 1.798182D+00 MO Center= 1.6D+00, -4.7D-07, -4.8D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.979161 2 Br dxz 93 1.924678 2 Br dxz 98 -1.925744 2 Br dxy 92 1.872731 2 Br dxy 75 1.715748 2 Br pz 74 1.669487 2 Br py 105 1.004238 2 Br dxz 72 0.977345 2 Br pz 104 0.977134 2 Br dxy 71 0.950994 2 Br py Vector 94 Occ=0.000000D+00 E= 1.804031D+00 MO Center= 1.6D+00, 1.4D-07, 1.5D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 4.401563 2 Br fxyz 123 -2.922962 2 Br fxyz 44 -1.604574 1 Pb fxyz 95 1.362119 2 Br dyz 101 -1.336025 2 Br dyz 6 -1.322091 1 Pb s 54 0.617861 1 Pb fxyz 107 0.556760 2 Br dyz 5 0.437796 1 Pb s 34 0.396018 1 Pb dxx Vector 95 Occ=0.000000D+00 E= 1.804690D+00 MO Center= 1.6D+00, -5.6D-08, -5.7D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.229479 2 Br fxyy 114 -2.229797 2 Br fxzz 122 -1.483160 2 Br fxyy 124 1.483151 2 Br fxzz 43 -0.789264 1 Pb fxyy 45 0.789094 1 Pb fxzz 94 0.667238 2 Br dyy 96 -0.667221 2 Br dzz 100 -0.654683 2 Br dyy 102 0.654955 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.815134D+00 MO Center= 1.6D+00, 2.0D-07, 2.0D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.412655 2 Br fyzz 116 2.213685 2 Br fyyz 127 -1.566453 2 Br fyzz 126 -1.436129 2 Br fyyz 115 -0.800701 2 Br fyyy 118 -0.734245 2 Br fzzz 48 0.575520 1 Pb fyzz 125 0.533100 2 Br fyyy 47 0.526940 1 Pb fyyz 128 0.489994 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.815436D+00 MO Center= 1.6D+00, 2.1D-07, 2.2D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.426387 2 Br fyyz 117 -2.226829 2 Br fyzz 126 -1.577263 2 Br fyyz 127 1.446538 2 Br fyzz 118 -0.799843 2 Br fzzz 115 0.733032 2 Br fyyy 47 0.574994 1 Pb fyyz 128 0.531868 2 Br fzzz 48 -0.528953 1 Pb fyzz 125 -0.488460 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.878176D+00 MO Center= -5.4D-01, 2.9D-09, 3.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.798599 1 Pb fyzz 47 1.654358 1 Pb fyyz 58 -1.106941 1 Pb fyzz 57 -1.025216 1 Pb fyyz 117 -0.817374 2 Br fyzz 116 -0.755875 2 Br fyyz 46 -0.647258 1 Pb fyyy 49 -0.600449 1 Pb fzzz 127 0.553164 2 Br fyzz 126 0.507451 2 Br fyyz Vector 99 Occ=0.000000D+00 E= 1.880008D+00 MO Center= -5.6D-01, 2.2D-09, 2.2D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.893765 1 Pb fyyz 48 -1.751442 1 Pb fyzz 57 -0.974447 1 Pb fyyz 58 0.889504 1 Pb fyzz 116 -0.730046 2 Br fyyz 117 0.669413 2 Br fyzz 126 0.600743 2 Br fyyz 49 -0.560287 1 Pb fzzz 127 -0.558466 2 Br fyzz 46 0.510925 1 Pb fyyy Vector 100 Occ=0.000000D+00 E= 1.897896D+00 MO Center= 1.9D+00, -8.6D-09, -8.8D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.678079 2 Br fxxy 111 -2.605991 2 Br fxxz 120 -2.292097 2 Br fxxy 121 2.230381 2 Br fxxz 115 -0.714519 2 Br fyyy 104 0.710044 2 Br dxy 117 -0.711346 2 Br fyzz 118 0.695380 2 Br fzzz 105 -0.690931 2 Br dxz 116 0.691864 2 Br fyyz Vector 101 Occ=0.000000D+00 E= 1.901227D+00 MO Center= 1.9D+00, -1.3D-08, -1.3D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.687843 2 Br fxxz 110 2.615470 2 Br fxxy 121 -2.319920 2 Br fxxz 120 -2.257471 2 Br fxxy 116 -0.723548 2 Br fyyz 118 -0.717736 2 Br fzzz 105 0.705416 2 Br dxz 117 -0.704528 2 Br fyzz 115 -0.698274 2 Br fyyy 104 0.686422 2 Br dxy Vector 102 Occ=0.000000D+00 E= 1.914825D+00 MO Center= 4.3D-01, 1.6D-09, 1.7D-09, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 54.351896 1 Pb s 5 -19.330634 1 Pb s 34 -15.375424 1 Pb dxx 37 -13.625932 1 Pb dyy 39 -13.629419 1 Pb dzz 31 -5.690579 1 Pb dyy 33 -5.689420 1 Pb dzz 28 -5.528083 1 Pb dxx 4 -5.387297 1 Pb s 65 -5.252592 2 Br s Vector 103 Occ=0.000000D+00 E= 1.929757D+00 MO Center= -2.7D-01, 2.5D-09, 2.6D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.936150 1 Pb fxyy 45 -1.936100 1 Pb fxzz 112 1.351101 2 Br fxyy 114 -1.351754 2 Br fxzz 53 -1.310454 1 Pb fxyy 55 1.311071 1 Pb fxzz 122 -1.214954 2 Br fxyy 124 1.215221 2 Br fxzz 37 -0.114523 1 Pb dyy 39 0.110275 1 Pb dzz Vector 104 Occ=0.000000D+00 E= 1.930531D+00 MO Center= -1.8D-02, 5.9D-10, 6.1D-10, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 35.786050 1 Pb s 5 -12.718624 1 Pb s 34 -9.940085 1 Pb dxx 37 -8.954279 1 Pb dyy 39 -8.949287 1 Pb dzz 31 -3.720500 1 Pb dyy 33 -3.722198 1 Pb dzz 65 -3.676094 2 Br s 28 -3.600158 1 Pb dxx 4 -3.484209 1 Pb s Vector 105 Occ=0.000000D+00 E= 2.024204D+00 MO Center= -6.2D-01, 5.7D-11, 7.6D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.897876 1 Pb fxxy 42 -1.846632 1 Pb fxxz 51 -1.732304 1 Pb fxxy 52 1.685528 1 Pb fxxz 74 0.983879 2 Br py 75 -0.957222 2 Br pz 110 -0.919877 2 Br fxxy 111 0.895012 2 Br fxxz 120 0.889311 2 Br fxxy 121 -0.865327 2 Br fxxz Vector 106 Occ=0.000000D+00 E= 2.048718D+00 MO Center= -6.5D-01, 9.4D-09, 9.6D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.925789 1 Pb fxxz 41 1.873791 1 Pb fxxy 52 -1.710174 1 Pb fxxz 51 -1.663999 1 Pb fxxy 121 0.933069 2 Br fxxz 120 0.907836 2 Br fxxy 111 -0.792499 2 Br fxxz 110 -0.771136 2 Br fxxy 36 -0.714161 1 Pb dxz 75 0.711969 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.083142D+00 MO Center= 1.3D+00, -2.5D-08, -2.6D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.102835 1 Pb s 73 15.301684 2 Br px 65 -9.389262 2 Br s 70 8.786815 2 Br px 122 -7.182953 2 Br fxyy 124 -7.181970 2 Br fxzz 5 -6.593852 1 Pb s 79 6.570349 2 Br px 109 -5.461883 2 Br fxxx 76 -5.300674 2 Br px Vector 108 Occ=0.000000D+00 E= 2.106239D+00 MO Center= -2.4D-02, 9.8D-09, 1.0D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 87.315245 1 Pb s 5 -27.758966 1 Pb s 37 -20.766030 1 Pb dyy 39 -20.766433 1 Pb dzz 34 -19.180488 1 Pb dxx 28 -9.312690 1 Pb dxx 4 -8.713498 1 Pb s 31 -8.727220 1 Pb dyy 33 -8.727040 1 Pb dzz 65 -7.432212 2 Br s Vector 109 Occ=0.000000D+00 E= 2.115086D+00 MO Center= 1.9D+00, 1.7D-09, 1.8D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.249394 2 Br py 75 -18.722750 2 Br pz 71 11.021989 2 Br py 72 -10.720439 2 Br pz 77 -6.424868 2 Br py 78 6.249090 2 Br pz 120 -6.233662 2 Br fxxy 125 -6.123032 2 Br fyyy 127 -6.117725 2 Br fyzz 121 6.063116 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.118449D+00 MO Center= 1.9D+00, 1.7D-08, 1.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.238555 2 Br pz 74 18.712215 2 Br py 72 11.016565 2 Br pz 71 10.715168 2 Br py 78 -6.424974 2 Br pz 77 -6.249196 2 Br py 121 -6.212846 2 Br fxxz 126 -6.134957 2 Br fyyz 128 -6.129184 2 Br fzzz 120 -6.042868 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.197727D+00 MO Center= -8.0D-02, 5.4D-09, 5.6D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 15.667133 1 Pb s 73 -14.220272 2 Br px 70 -8.092582 2 Br px 34 -6.183274 1 Pb dxx 112 4.884748 2 Br fxyy 114 4.883741 2 Br fxzz 76 4.552387 2 Br px 5 -4.366346 1 Pb s 79 -4.131148 2 Br px 37 -3.970387 1 Pb dyy Vector 112 Occ=0.000000D+00 E= 2.267692D+00 MO Center= 1.5D+00, -1.0D-08, -1.0D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.555190 1 Pb s 65 -20.834201 2 Br s 73 -18.435269 2 Br px 5 -16.589878 1 Pb s 37 -10.718995 1 Pb dyy 39 -10.719125 1 Pb dzz 70 -10.536194 2 Br px 34 -9.684956 1 Pb dxx 119 8.356181 2 Br fxxx 100 6.508191 2 Br dyy Vector 113 Occ=0.000000D+00 E= 3.899788D+00 MO Center= -7.8D-01, 2.6D-11, 2.7D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.055473 1 Pb py 15 -5.892694 1 Pb pz 51 -3.291889 1 Pb fxxy 56 -3.279225 1 Pb fyyy 58 -3.286771 1 Pb fyzz 52 3.203395 1 Pb fxxz 57 3.199047 1 Pb fyyz 59 3.190859 1 Pb fzzz 41 -2.493261 1 Pb fxxy 46 -2.500152 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.934769D+00 MO Center= -7.7D-01, 1.9D-09, 1.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.038991 1 Pb pz 14 5.876676 1 Pb py 52 -3.289724 1 Pb fxxz 57 -3.261108 1 Pb fyyz 59 -3.270517 1 Pb fzzz 51 -3.201307 1 Pb fxxy 56 -3.182883 1 Pb fyyy 58 -3.172664 1 Pb fyzz 47 -2.506072 1 Pb fyyz 42 -2.480012 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.974324D+00 MO Center= -5.9D-01, -3.5D-09, -3.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.494131 1 Pb px 73 -7.136645 2 Br px 50 -5.054675 1 Pb fxxx 53 -5.073961 1 Pb fxyy 55 -5.073803 1 Pb fxzz 16 4.445435 1 Pb px 70 -3.731904 2 Br px 40 -3.524448 1 Pb fxxx 43 -3.462636 1 Pb fxyy 45 -3.463165 1 Pb fxzz Vector 116 Occ=0.000000D+00 E= 4.266320D+00 MO Center= 1.8D+00, -1.5D-10, 4.8D-11, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.547102 2 Br py 75 -26.821530 2 Br pz 71 14.722384 2 Br py 72 -14.334608 2 Br pz 110 -9.960089 2 Br fxxy 115 -9.962945 2 Br fyyy 117 -9.962146 2 Br fyzz 111 9.697743 2 Br fxxz 116 9.699683 2 Br fyyz 118 9.700546 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.268451D+00 MO Center= 1.8D+00, 2.0D-07, 2.1D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.568138 2 Br pz 74 26.841960 2 Br py 72 14.735222 2 Br pz 71 14.347077 2 Br py 111 -9.965429 2 Br fxxz 116 -9.967795 2 Br fyyz 118 -9.967229 2 Br fzzz 110 -9.702931 2 Br fxxy 115 -9.704667 2 Br fyyy 117 -9.705282 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.292523D+00 MO Center= 1.3D+00, -2.7D-07, -2.8D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 28.593841 2 Br px 70 15.322247 2 Br px 109 -10.362879 2 Br fxxx 112 -10.238362 2 Br fxyy 114 -10.238369 2 Br fxzz 122 -7.537491 2 Br fxyy 124 -7.537464 2 Br fxzz 6 -7.297339 1 Pb s 119 -6.781551 2 Br fxxx 76 -6.734325 2 Br px Vector 119 Occ=0.000000D+00 E= 4.365168D+00 MO Center= 2.1D+00, 6.6D-08, 6.8D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.224475 2 Br px 70 16.259666 2 Br px 109 -10.661213 2 Br fxxx 112 -10.702786 2 Br fxyy 114 -10.702858 2 Br fxzz 119 -8.512491 2 Br fxxx 122 -8.099976 2 Br fxyy 124 -8.099915 2 Br fxzz 76 -7.362375 2 Br px 62 -4.839134 2 Br s Vector 120 Occ=0.000000D+00 E= 5.074680D+00 MO Center= -7.3D-01, 5.5D-11, 5.4D-11, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 88.958401 1 Pb s 4 -29.873187 1 Pb s 37 -21.177650 1 Pb dyy 39 -21.177655 1 Pb dzz 34 -20.700293 1 Pb dxx 5 -18.891162 1 Pb s 3 13.404646 1 Pb s 31 -11.964572 1 Pb dyy 33 -11.964660 1 Pb dzz 28 -11.895383 1 Pb dxx Vector 121 Occ=0.000000D+00 E= 9.224569D+00 MO Center= 1.8D+00, -4.9D-10, -5.1D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.286188 2 Br s 65 41.133208 2 Br s 62 36.789511 2 Br s 64 -21.046895 2 Br s 97 -19.226111 2 Br dxx 100 -18.444230 2 Br dyy 102 -18.444232 2 Br dzz 94 -13.482066 2 Br dyy 96 -13.482069 2 Br dzz 91 -13.195718 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.523912D+01 MO Center= -7.8D-01, 1.3D-11, 1.3D-11, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.294309 1 Pb s 6 -40.823418 1 Pb s 5 30.303765 1 Pb s 3 -19.397166 1 Pb s 22 -16.309039 1 Pb dxx 25 -16.301291 1 Pb dyy 27 -16.301281 1 Pb dzz 37 9.688675 1 Pb dyy 39 9.688673 1 Pb dzz 34 9.490941 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901975D+01 MO Center= -7.9D-01, 4.4D-14, 2.8D-14, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.184199 1 Pb py 15 -1.151183 1 Pb pz 8 -1.031584 1 Pb py 9 1.002824 1 Pb pz 41 -0.707053 1 Pb fxxy 46 -0.707378 1 Pb fyyy 48 -0.707156 1 Pb fyzz 42 0.687340 1 Pb fxxz 47 0.687421 1 Pb fyyz 49 0.687662 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902675D+01 MO Center= -7.9D-01, 6.1D-12, 6.3D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.185620 1 Pb pz 14 1.152567 1 Pb py 9 -1.031686 1 Pb pz 8 -1.002923 1 Pb py 42 -0.707692 1 Pb fxxz 47 -0.708170 1 Pb fyyz 49 -0.708013 1 Pb fzzz 41 -0.687963 1 Pb fxxy 46 -0.688270 1 Pb fyyy 48 -0.688441 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.906117D+01 MO Center= -7.9D-01, -8.0D-13, -8.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.753557 1 Pb px 6 -1.477060 1 Pb s 7 -1.440459 1 Pb px 40 -1.034219 1 Pb fxxx 43 -1.031388 1 Pb fxyy 45 -1.031396 1 Pb fxzz 53 -1.010412 1 Pb fxyy 55 -1.010407 1 Pb fxzz 50 -0.997318 1 Pb fxxx 10 0.919351 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.682658D+01 MO Center= -7.9D-01, 2.0D-12, 2.0D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.287411 1 Pb s 5 26.007745 1 Pb s 6 -15.783956 1 Pb s 22 -14.829048 1 Pb dxx 25 -14.825672 1 Pb dyy 27 -14.825670 1 Pb dzz 2 -14.186384 1 Pb s 3 -10.784721 1 Pb s 1 6.424224 1 Pb s 37 3.743081 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.847690D+01 MO Center= 1.8D+00, 5.4D-13, 5.5D-13, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.693728 2 Br s 85 -15.980302 2 Br dxx 88 -15.977220 2 Br dyy 90 -15.977220 2 Br dzz 61 15.344104 2 Br s 64 13.029133 2 Br s 63 5.398316 2 Br s 94 -4.141630 2 Br dyy 96 -4.141630 2 Br dzz 91 -4.120314 2 Br dxx Vector 128 Occ=0.000000D+00 E= 1.324146D+02 MO Center= -7.9D-01, 1.3D-14, 1.1D-14, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.342072 1 Pb s 5 11.157856 1 Pb s 2 -7.517024 1 Pb s 22 -6.404869 1 Pb dxx 25 -6.403670 1 Pb dyy 27 -6.403670 1 Pb dzz 6 -5.515841 1 Pb s 1 4.924297 1 Pb s 3 -4.088966 1 Pb s 37 1.307539 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856695D+02 MO Center= 1.8D+00, -2.7D-14, -2.8D-14, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001036 2 Br s 62 0.025692 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362615D+01 MO Center= 1.8D+00, -2.9D-11, -2.9D-11, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949832 2 Br s 62 -0.097112 2 Br s 65 -0.050692 2 Br s 85 0.049082 2 Br dxx 88 0.049011 2 Br dyy 90 0.049011 2 Br dzz 63 -0.047330 2 Br s 64 -0.031396 2 Br s 91 0.025932 2 Br dxx 94 0.025889 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.744907D+01 MO Center= 1.8D+00, -1.6D-12, -1.7D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000536 2 Br px Vector 4 Occ=1.000000D+00 E=-5.744809D+01 MO Center= 1.8D+00, -9.1D-13, -9.2D-13, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717001 2 Br py 69 -0.697660 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.744764D+01 MO Center= 1.8D+00, 2.7D-11, 2.8D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717001 2 Br pz 68 0.697660 2 Br py Vector 6 Occ=1.000000D+00 E=-9.280836D+00 MO Center= 1.8D+00, -4.7D-10, -4.9D-10, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943210 2 Br s 64 0.059444 2 Br s 65 0.035130 2 Br s Vector 7 Occ=1.000000D+00 E=-7.104103D+00 MO Center= 1.8D+00, -2.4D-10, -2.5D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024283 2 Br px 73 0.093996 2 Br px 112 -0.034897 2 Br fxyy 114 -0.034901 2 Br fxzz 109 -0.034042 2 Br fxxx 76 0.026626 2 Br px 119 -0.025679 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.095074D+00 MO Center= 1.8D+00, -1.7D-10, -1.7D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726572 2 Br py 72 -0.706975 2 Br pz 74 0.051715 2 Br py 75 -0.050320 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.093738D+00 MO Center= 1.8D+00, 3.1D-10, 3.2D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726438 2 Br pz 71 0.706844 2 Br py 75 0.051373 2 Br pz 74 0.049988 2 Br py Vector 10 Occ=1.000000D+00 E=-5.965426D+00 MO Center= -7.9D-01, -2.1D-10, -2.2D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.998965 1 Pb s 2 0.961996 1 Pb s 4 -0.418171 1 Pb s 1 -0.295811 1 Pb s 6 -0.182856 1 Pb s 5 -0.044601 1 Pb s 37 0.043848 1 Pb dyy 39 0.043854 1 Pb dzz 34 0.042841 1 Pb dxx 28 0.039916 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.768428D+00 MO Center= -7.9D-01, -1.2D-10, -1.3D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802826 1 Pb py 12 -0.781169 1 Pb pz 8 -0.201350 1 Pb py 9 0.195918 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.766900D+00 MO Center= -7.9D-01, -1.7D-11, -1.7D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.120145 1 Pb px 7 -0.280995 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.751585D+00 MO Center= -7.9D-01, 4.7D-11, 4.9D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804345 1 Pb pz 11 0.782647 1 Pb py 9 -0.201678 1 Pb pz 8 -0.196238 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.141112D+00 MO Center= 1.8D+00, 3.8D-11, 4.0D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.970808 2 Br dxx 88 -0.486296 2 Br dyy 90 -0.484672 2 Br dzz 91 0.063051 2 Br dxx 89 0.059396 2 Br dyz 94 -0.045972 2 Br dyy 96 -0.045846 2 Br dzz 65 0.042880 2 Br s Vector 15 Occ=1.000000D+00 E=-3.136296D+00 MO Center= 1.8D+00, -3.1D-12, -3.5D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206044 2 Br dxy 87 -1.173513 2 Br dxz 92 0.089193 2 Br dxy 93 -0.086787 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.135223D+00 MO Center= 1.8D+00, 1.2D-10, 1.2D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206106 2 Br dxz 86 1.173574 2 Br dxy 93 0.089028 2 Br dxz 92 0.086626 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.124149D+00 MO Center= 1.8D+00, 1.4D-10, 1.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840709 2 Br dyy 90 -0.840708 2 Br dzz 94 0.063294 2 Br dyy 96 -0.063294 2 Br dzz 89 0.046028 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.124128D+00 MO Center= 1.8D+00, 1.5D-10, 1.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680367 2 Br dyz 95 0.126504 2 Br dyz 90 0.040181 2 Br dzz 85 -0.034377 2 Br dxx Vector 19 Occ=1.000000D+00 E=-1.217514D+00 MO Center= -7.2D-01, -1.7D-09, -1.7D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.820049 1 Pb dxx 26 0.625295 1 Pb dyz 25 -0.418961 1 Pb dyy 27 -0.401859 1 Pb dzz 28 0.145817 1 Pb dxx 32 0.097645 1 Pb dyz 63 0.087563 2 Br s 6 -0.086057 1 Pb s 31 -0.057346 1 Pb dyy 33 -0.054675 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.212330D+00 MO Center= -7.8D-01, 2.4D-10, 2.4D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.133563 1 Pb dxy 24 -1.102984 1 Pb dxz 29 0.177327 1 Pb dxy 30 -0.172543 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.195940D+00 MO Center= -7.9D-01, 1.0D-10, 1.1D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794851 1 Pb dyy 27 -0.794850 1 Pb dzz 31 0.117277 1 Pb dyy 33 -0.117277 1 Pb dzz 26 0.043480 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.195394D+00 MO Center= -7.8D-01, 6.0D-10, 6.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138366 1 Pb dxz 23 1.107657 1 Pb dxy 30 0.169516 1 Pb dxz 29 0.164943 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.192483D+00 MO Center= -7.6D-01, -3.5D-11, -3.8D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.458971 1 Pb dyz 22 -0.351872 1 Pb dxx 32 0.214824 1 Pb dyz 27 0.193352 1 Pb dzz 25 0.153447 1 Pb dyy 63 -0.050032 2 Br s 28 -0.048719 1 Pb dxx 6 -0.040859 1 Pb s 5 -0.039999 1 Pb s 33 0.033834 1 Pb dzz Vector 24 Occ=1.000000D+00 E=-1.049781D+00 MO Center= 1.6D+00, -5.2D-09, -5.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.586905 2 Br s 64 0.266523 2 Br s 65 0.260365 2 Br s 22 -0.182691 1 Pb dxx 73 -0.107545 2 Br px 6 0.101340 1 Pb s 3 -0.096270 1 Pb s 27 0.093532 1 Pb dzz 25 0.092332 1 Pb dyy 5 0.088618 1 Pb s Vector 25 Occ=1.000000D+00 E=-7.357896D-01 MO Center= -3.9D-01, 1.6D-08, 1.6D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.191398 1 Pb s 3 -0.681161 1 Pb s 5 0.518550 1 Pb s 2 0.424100 1 Pb s 4 -0.295210 1 Pb s 37 -0.188111 1 Pb dyy 39 -0.188082 1 Pb dzz 34 -0.184630 1 Pb dxx 63 -0.134832 2 Br s 65 -0.120135 2 Br s Vector 26 Occ=1.000000D+00 E=-5.854348D-01 MO Center= 1.7D+00, -1.4D-09, -1.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.294680 2 Br py 75 -0.286731 2 Br pz 77 0.246456 2 Br py 78 -0.239808 2 Br pz 80 0.162235 2 Br py 81 -0.157859 2 Br pz 120 0.080983 2 Br fxxy 121 -0.078798 2 Br fxxz 71 -0.069728 2 Br py 23 -0.069131 1 Pb dxy Vector 27 Occ=1.000000D+00 E=-5.813775D-01 MO Center= 1.7D+00, 5.2D-08, 5.4D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.305380 2 Br pz 74 0.297142 2 Br py 78 0.245431 2 Br pz 77 0.238810 2 Br py 81 0.164174 2 Br pz 80 0.159745 2 Br py 121 0.074933 2 Br fxxz 120 0.072912 2 Br fxxy 24 -0.066275 1 Pb dxz 72 -0.065144 2 Br pz Vector 28 Occ=0.000000D+00 E=-4.184247D-01 MO Center= 8.2D-01, -7.8D-08, -8.0D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511717 1 Pb s 73 0.315104 2 Br px 16 -0.292468 1 Pb px 76 0.263277 2 Br px 10 0.229326 1 Pb px 3 -0.211630 1 Pb s 79 0.189566 2 Br px 5 0.141181 1 Pb s 2 0.133240 1 Pb s 13 -0.123399 1 Pb px Vector 29 Occ=0.000000D+00 E=-2.831137D-01 MO Center= -7.5D-01, -1.1D-08, -1.1D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.492771 1 Pb py 18 -0.479477 1 Pb pz 11 -0.282979 1 Pb py 12 0.275345 1 Pb pz 20 0.188818 1 Pb py 21 -0.183725 1 Pb pz 14 0.157694 1 Pb py 15 -0.153440 1 Pb pz 74 -0.097415 2 Br py 75 0.094787 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.648933D-01 MO Center= -8.2D-01, -6.4D-08, -6.6D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.663272 1 Pb pz 17 0.645380 1 Pb py 12 -0.264941 1 Pb pz 11 -0.257794 1 Pb py 21 0.203162 1 Pb pz 20 0.197681 1 Pb py 15 0.173360 1 Pb pz 14 0.168684 1 Pb py 57 -0.163011 1 Pb fyyz 58 -0.161403 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.054395D-01 MO Center= -5.9D-01, -6.0D-08, -6.2D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.011238 1 Pb s 16 0.732902 1 Pb px 19 0.460982 1 Pb px 79 0.332525 2 Br px 34 -0.328720 1 Pb dxx 10 -0.308274 1 Pb px 65 -0.276908 2 Br s 13 0.193143 1 Pb px 39 -0.190113 1 Pb dzz 37 -0.188886 1 Pb dyy Vector 32 Occ=0.000000D+00 E=-1.394418D-01 MO Center= 1.5D-01, 1.3D-07, 1.4D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.135729 1 Pb s 66 -3.021041 2 Br s 39 -0.835524 1 Pb dzz 37 -0.827912 1 Pb dyy 5 -0.779339 1 Pb s 82 0.718945 2 Br px 106 0.652544 2 Br dyy 108 0.652245 2 Br dzz 103 0.625833 2 Br dxx 34 -0.614359 1 Pb dxx Vector 33 Occ=0.000000D+00 E=-8.246572D-02 MO Center= 3.0D+00, -1.1D-07, -1.2D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.270573 2 Br s 6 1.201922 1 Pb s 82 1.026150 2 Br px 79 -0.694220 2 Br px 73 -0.641160 2 Br px 5 -0.544074 1 Pb s 39 -0.464986 1 Pb dzz 37 -0.458458 1 Pb dyy 119 0.335511 2 Br fxxx 19 -0.285071 1 Pb px Vector 34 Occ=0.000000D+00 E=-7.810413D-02 MO Center= 1.9D+00, -1.7D-08, -1.7D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.954421 2 Br py 84 -0.928714 2 Br pz 80 -0.604065 2 Br py 81 0.587795 2 Br pz 74 -0.435772 2 Br py 75 0.424032 2 Br pz 17 -0.247464 1 Pb py 18 0.240792 1 Pb pz 125 0.232515 2 Br fyyy 127 0.232539 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.509564D-02 MO Center= 2.0D+00, 1.4D-07, 1.5D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.990168 2 Br pz 83 0.963494 2 Br py 81 -0.575636 2 Br pz 80 -0.560130 2 Br py 75 -0.329026 2 Br pz 74 -0.320165 2 Br py 36 0.269531 1 Pb dxz 35 0.262264 1 Pb dxy 126 0.184146 2 Br fyyz 128 0.184701 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-4.581771D-02 MO Center= -4.4D-02, 7.3D-08, 7.3D-08, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.483029 1 Pb s 38 -1.300430 1 Pb dyz 5 -1.015770 1 Pb s 39 -0.797529 1 Pb dzz 19 0.777274 1 Pb px 37 -0.761882 1 Pb dyy 103 -0.636066 2 Br dxx 107 -0.495438 2 Br dyz 65 -0.459886 2 Br s 79 0.461186 2 Br px Vector 37 Occ=0.000000D+00 E=-4.511456D-02 MO Center= -1.1D-01, -1.7D-07, -1.7D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.814483 1 Pb dyy 39 -0.814398 1 Pb dzz 106 0.326980 2 Br dyy 108 -0.326970 2 Br dzz 31 -0.174908 1 Pb dyy 33 0.174911 1 Pb dzz 25 -0.137797 1 Pb dyy 27 0.137799 1 Pb dzz 94 0.050087 2 Br dyy 96 -0.050088 2 Br dzz Vector 38 Occ=0.000000D+00 E=-4.278501D-02 MO Center= -9.2D-01, 1.9D-07, 1.9D-07, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.064698 1 Pb py 21 -1.035999 1 Pb pz 17 -0.711594 1 Pb py 18 0.692414 1 Pb pz 35 -0.602530 1 Pb dxy 36 0.586290 1 Pb dxz 83 -0.491810 2 Br py 84 0.478551 2 Br pz 104 0.330695 2 Br dxy 105 -0.321782 2 Br dxz Vector 39 Occ=0.000000D+00 E=-3.861303D-02 MO Center= -1.0D+00, 2.7D-06, 2.8D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.464038 1 Pb px 6 1.248862 1 Pb s 38 0.853051 1 Pb dyz 103 -0.755115 2 Br dxx 79 0.616749 2 Br px 65 -0.487654 2 Br s 107 0.429559 2 Br dyz 34 0.316676 1 Pb dxx 82 0.288855 2 Br px 16 -0.268813 1 Pb px Vector 40 Occ=0.000000D+00 E=-3.689713D-02 MO Center= -7.1D-01, -2.8D-06, -2.9D-06, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.814713 1 Pb dxz 35 0.792752 1 Pb dxy 21 -0.721151 1 Pb pz 20 -0.701717 1 Pb py 105 -0.415275 2 Br dxz 104 -0.404081 2 Br dxy 18 0.371626 1 Pb pz 17 0.361612 1 Pb py 84 0.218119 2 Br pz 83 0.212243 2 Br py Vector 41 Occ=0.000000D+00 E= 3.353279D-05 MO Center= 5.5D-01, -3.8D-08, -3.9D-08, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.914658 1 Pb py 20 -0.903533 1 Pb py 18 -0.890010 1 Pb pz 21 0.879187 1 Pb pz 35 -0.696586 1 Pb dxy 36 0.677815 1 Pb dxz 104 0.547308 2 Br dxy 105 -0.532555 2 Br dxz 83 0.391834 2 Br py 84 -0.381276 2 Br pz Vector 42 Occ=0.000000D+00 E= 8.752509D-03 MO Center= 1.9D-01, 1.3D-08, 1.3D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.107347 1 Pb pz 20 1.077503 1 Pb py 18 -0.954418 1 Pb pz 17 -0.928697 1 Pb py 36 0.635501 1 Pb dxz 35 0.618372 1 Pb dxy 84 -0.488088 2 Br pz 83 -0.474933 2 Br py 105 -0.399847 2 Br dxz 104 -0.389075 2 Br dxy Vector 43 Occ=0.000000D+00 E= 3.137640D-02 MO Center= 3.7D-01, -3.7D-08, -3.7D-08, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.476782 1 Pb s 65 -2.765378 2 Br s 5 -2.250238 1 Pb s 39 -2.084913 1 Pb dzz 37 -2.070989 1 Pb dyy 16 1.398206 1 Pb px 107 0.919277 2 Br dyz 108 0.664174 2 Br dzz 19 -0.653470 1 Pb px 106 0.639037 2 Br dyy Vector 44 Occ=0.000000D+00 E= 4.301734D-02 MO Center= 1.0D+00, 2.1D-09, 2.1D-09, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.760720 2 Br dyy 108 -0.760725 2 Br dzz 37 -0.656244 1 Pb dyy 39 0.656239 1 Pb dzz 31 0.135213 1 Pb dyy 33 -0.135214 1 Pb dzz 53 0.114818 1 Pb fxyy 55 -0.114817 1 Pb fxzz 94 0.091823 2 Br dyy 96 -0.091824 2 Br dzz Vector 45 Occ=0.000000D+00 E= 4.924650D-02 MO Center= 5.7D-01, 1.5D-08, 1.5D-08, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.825830 1 Pb s 65 -2.276042 2 Br s 38 1.213462 1 Pb dyz 107 -1.201265 2 Br dyz 37 -1.011804 1 Pb dyy 39 -0.978622 1 Pb dzz 16 0.908150 1 Pb px 5 -0.898072 1 Pb s 66 -0.874811 2 Br s 106 0.726939 2 Br dyy Vector 46 Occ=0.000000D+00 E= 9.397145D-02 MO Center= 1.0D+00, -3.6D-08, -3.7D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.904351 1 Pb s 66 4.677336 2 Br s 5 -3.137480 1 Pb s 37 -2.698373 1 Pb dyy 39 -2.694753 1 Pb dzz 34 -2.051818 1 Pb dxx 106 -1.869085 2 Br dyy 108 -1.872314 2 Br dzz 82 -1.637041 2 Br px 65 1.500700 2 Br s Vector 47 Occ=0.000000D+00 E= 1.053347D-01 MO Center= 2.3D+00, -8.3D-07, -8.5D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.980872 1 Pb s 66 3.624143 2 Br s 103 -3.158413 2 Br dxx 65 2.882350 2 Br s 16 2.174882 1 Pb px 5 -2.135267 1 Pb s 37 -1.649305 1 Pb dyy 39 -1.646898 1 Pb dzz 34 -1.468410 1 Pb dxx 106 -1.387263 2 Br dyy Vector 48 Occ=0.000000D+00 E= 1.212718D-01 MO Center= 1.1D+00, 5.4D-07, 5.6D-07, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.695468 1 Pb dxz 35 1.649716 1 Pb dxy 105 1.546955 2 Br dxz 104 1.505212 2 Br dxy 75 0.840901 2 Br pz 74 0.818206 2 Br py 84 -0.795708 2 Br pz 83 -0.774235 2 Br py 121 -0.669442 2 Br fxxz 120 -0.651375 2 Br fxxy Vector 49 Occ=0.000000D+00 E= 1.269099D-01 MO Center= 1.1D+00, -6.2D-09, -6.7D-09, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.585453 1 Pb dxy 36 -1.542666 1 Pb dxz 104 1.416862 2 Br dxy 105 -1.378625 2 Br dxz 74 0.927464 2 Br py 75 -0.902440 2 Br pz 83 -0.850649 2 Br py 84 0.827695 2 Br pz 80 0.779633 2 Br py 81 -0.758601 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.570916D-01 MO Center= -4.7D-02, 1.8D-07, 1.8D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.979879 1 Pb s 34 -5.284102 1 Pb dxx 5 -4.010356 1 Pb s 37 -2.670249 1 Pb dyy 39 -2.668601 1 Pb dzz 16 -1.646178 1 Pb px 103 1.556344 2 Br dxx 73 1.529030 2 Br px 19 -1.248604 1 Pb px 119 -1.214527 2 Br fxxx Vector 51 Occ=0.000000D+00 E= 1.791864D-01 MO Center= 1.4D+00, -5.8D-08, -6.0D-08, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.046774 2 Br pz 80 2.963952 2 Br py 75 2.135490 2 Br pz 74 2.077441 2 Br py 126 -1.548054 2 Br fyyz 128 -1.544617 2 Br fzzz 125 -1.502533 2 Br fyyy 127 -1.506267 2 Br fyzz 121 -1.448549 2 Br fxxz 120 -1.409173 2 Br fxxy Vector 52 Occ=0.000000D+00 E= 1.797653D-01 MO Center= 1.2D+00, 5.9D-09, 6.0D-09, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.956467 2 Br py 81 -2.876061 2 Br pz 74 2.062091 2 Br py 75 -2.006009 2 Br pz 125 -1.490648 2 Br fyyy 127 -1.488184 2 Br fyzz 126 1.447502 2 Br fyyz 128 1.450174 2 Br fzzz 120 -1.401347 2 Br fxxy 121 1.363235 2 Br fxxz Vector 53 Occ=0.000000D+00 E= 2.568269D-01 MO Center= 3.8D-01, -5.9D-08, -6.1D-08, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.176045 2 Br px 34 5.087785 1 Pb dxx 103 -4.445403 2 Br dxx 6 -3.825242 1 Pb s 5 3.671791 1 Pb s 16 3.582786 1 Pb px 65 -2.694404 2 Br s 37 2.288603 1 Pb dyy 39 2.286867 1 Pb dzz 122 -2.176036 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.207345D-01 MO Center= -8.0D-01, 5.1D-08, 5.3D-08, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.342217 1 Pb pz 17 3.252049 1 Pb py 52 -1.724131 1 Pb fxxz 51 -1.677616 1 Pb fxxy 59 -1.498043 1 Pb fzzz 56 -1.460810 1 Pb fyyy 57 -1.384995 1 Pb fyyz 58 -1.338085 1 Pb fyzz 21 -1.308535 1 Pb pz 20 -1.273234 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.446660D-01 MO Center= -4.9D-01, 5.7D-09, 6.2D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.886425 1 Pb py 18 -2.808550 1 Pb pz 51 -1.685007 1 Pb fxxy 52 1.639546 1 Pb fxxz 58 -1.264289 1 Pb fyzz 57 1.239603 1 Pb fyyz 20 -1.149374 1 Pb py 56 -1.152655 1 Pb fyyy 21 1.118363 1 Pb pz 59 1.118414 1 Pb fzzz Vector 56 Occ=0.000000D+00 E= 3.730365D-01 MO Center= 3.6D-01, 3.1D-07, 3.2D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 10.112406 1 Pb px 79 9.502055 2 Br px 65 -6.381667 2 Br s 34 5.090018 1 Pb dxx 103 -4.017608 2 Br dxx 50 -2.178417 1 Pb fxxx 5 1.962102 1 Pb s 122 -1.837847 2 Br fxyy 124 -1.836164 2 Br fxzz 119 -1.690155 2 Br fxxx Vector 57 Occ=0.000000D+00 E= 3.833374D-01 MO Center= 1.1D+00, 1.3D-08, 1.4D-08, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.843543 1 Pb py 18 -1.793881 1 Pb pz 104 1.623543 2 Br dxy 105 -1.579859 2 Br dxz 98 -1.160529 2 Br dxy 99 1.129310 2 Br dxz 58 -1.050054 1 Pb fyzz 57 1.037824 1 Pb fyyz 56 -0.859741 1 Pb fyyy 59 0.831236 1 Pb fzzz Vector 58 Occ=0.000000D+00 E= 3.839972D-01 MO Center= 1.4D+00, -1.7D-07, -1.7D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.675323 2 Br dxz 104 1.630240 2 Br dxy 99 -1.292140 2 Br dxz 98 -1.257361 2 Br dxy 18 1.050176 1 Pb pz 17 1.021971 1 Pb py 59 -0.628178 1 Pb fzzz 56 -0.615025 1 Pb fyyy 121 0.527498 2 Br fxxz 120 0.513302 2 Br fxxy Vector 59 Occ=0.000000D+00 E= 4.323486D-01 MO Center= 3.7D-01, -9.6D-10, -9.9D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.642449 1 Pb fxyz 123 -1.851004 2 Br fxyz 16 1.252909 1 Pb px 107 -0.977817 2 Br dyz 101 0.893803 2 Br dyz 79 0.816616 2 Br px 65 -0.810446 2 Br s 34 0.726968 1 Pb dxx 103 -0.510975 2 Br dxx 44 0.405646 1 Pb fxyz Vector 60 Occ=0.000000D+00 E= 4.329204D-01 MO Center= 4.8D-01, -2.7D-09, -2.7D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.281184 1 Pb fxyy 55 -1.281429 1 Pb fxzz 122 -0.919325 2 Br fxyy 124 0.919320 2 Br fxzz 106 -0.542581 2 Br dyy 108 0.542630 2 Br dzz 100 0.518404 2 Br dyy 102 -0.518348 2 Br dzz 43 0.196290 1 Pb fxyy 45 -0.196325 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.448625D-01 MO Center= 1.5D+00, -2.4D-09, -2.5D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.124874 2 Br dyz 107 -1.622424 2 Br dyz 54 -1.202553 1 Pb fxyz 6 0.711209 1 Pb s 16 -0.673491 1 Pb px 65 0.603904 2 Br s 34 -0.507099 1 Pb dxx 123 0.473027 2 Br fxyz 5 -0.406798 1 Pb s 79 -0.321402 2 Br px Vector 62 Occ=0.000000D+00 E= 4.452653D-01 MO Center= 1.4D+00, -7.2D-09, -7.4D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.031608 2 Br dyy 102 -1.031656 2 Br dzz 106 -0.777343 2 Br dyy 108 0.777280 2 Br dzz 53 -0.696647 1 Pb fxyy 55 0.696783 1 Pb fxzz 122 0.312944 2 Br fxyy 124 -0.313005 2 Br fxzz 88 -0.151951 2 Br dyy 90 0.151948 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.709843D-01 MO Center= -6.7D-01, 7.3D-09, 7.5D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.432737 1 Pb fyyz 58 -1.318911 1 Pb fyzz 59 -0.654398 1 Pb fzzz 56 0.620063 1 Pb fyyy 126 0.333801 2 Br fyyz 127 -0.308896 2 Br fyzz 17 -0.287452 1 Pb py 18 0.281500 1 Pb pz 47 0.210285 1 Pb fyyz 48 -0.192634 1 Pb fyzz Vector 64 Occ=0.000000D+00 E= 4.709906D-01 MO Center= -6.8D-01, 7.2D-09, 7.4D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.681957 1 Pb fyzz 57 1.572432 1 Pb fyyz 56 -0.410924 1 Pb fyyy 59 -0.371789 1 Pb fzzz 127 0.358589 2 Br fyzz 126 0.334061 2 Br fyyz 48 0.266998 1 Pb fyzz 47 0.250345 1 Pb fyyz 18 -0.217967 1 Pb pz 17 -0.214452 1 Pb py Vector 65 Occ=0.000000D+00 E= 4.912375D-01 MO Center= 1.1D+00, -3.8D-09, -3.9D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.417416 1 Pb px 6 5.584174 1 Pb s 65 -4.895469 2 Br s 79 2.840586 2 Br px 103 -2.598799 2 Br dxx 73 -2.570570 2 Br px 53 -1.886185 1 Pb fxyy 55 -1.893999 1 Pb fxzz 97 1.885748 2 Br dxx 66 -1.474377 2 Br s Vector 66 Occ=0.000000D+00 E= 5.575536D-01 MO Center= 1.0D+00, -8.8D-10, -9.1D-10, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.291984 2 Br fxxy 121 1.257135 2 Br fxxz 74 1.192408 2 Br py 98 -1.189444 2 Br dxy 75 -1.160245 2 Br pz 99 1.157361 2 Br dxz 104 0.961550 2 Br dxy 105 -0.935614 2 Br dxz 51 -0.672929 1 Pb fxxy 52 0.654778 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.673339D-01 MO Center= 1.0D+00, -3.4D-08, -3.5D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.328629 2 Br fxxz 120 1.292792 2 Br fxxy 99 1.142625 2 Br dxz 75 -1.127840 2 Br pz 98 1.111806 2 Br dxy 74 -1.097419 2 Br py 105 -0.943987 2 Br dxz 104 -0.918526 2 Br dxy 52 0.647071 1 Pb fxxz 51 0.629617 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.129636D-01 MO Center= 1.7D+00, 1.6D-08, 1.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.923655 2 Br fyyz 127 -1.766146 2 Br fyzz 128 -0.608559 2 Br fzzz 125 0.555016 2 Br fyyy 57 -0.307244 1 Pb fyyz 58 0.278763 1 Pb fyzz 116 -0.248088 2 Br fyyz 117 0.226483 2 Br fyzz 59 0.135347 1 Pb fzzz 56 -0.126936 1 Pb fyyy Vector 69 Occ=0.000000D+00 E= 6.129700D-01 MO Center= 1.7D+00, 1.6D-08, 1.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.875960 2 Br fyzz 126 1.716909 2 Br fyyz 125 -0.655993 2 Br fyyy 128 -0.604012 2 Br fzzz 58 -0.359284 1 Pb fyzz 57 -0.332452 1 Pb fyyz 117 -0.263173 2 Br fyzz 116 -0.242065 2 Br fyyz 56 0.083980 1 Pb fyyy 48 -0.078628 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.852791D-01 MO Center= 1.0D+00, -3.6D-09, -3.7D-09, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.506657 1 Pb s 5 -5.850595 1 Pb s 123 -3.692304 2 Br fxyz 34 -3.303514 1 Pb dxx 37 -3.291890 1 Pb dyy 39 -3.303522 1 Pb dzz 65 -2.737220 2 Br s 54 -2.032040 1 Pb fxyz 64 0.901956 2 Br s 16 -0.863817 1 Pb px Vector 71 Occ=0.000000D+00 E= 6.868544D-01 MO Center= 1.1D+00, 6.6D-09, 6.8D-09, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.967659 2 Br fxyy 124 -1.967655 2 Br fxzz 53 1.096797 1 Pb fxyy 55 -1.096773 1 Pb fxzz 37 0.245246 1 Pb dyy 39 -0.245397 1 Pb dzz 43 0.239841 1 Pb fxyy 45 -0.239835 1 Pb fxzz 112 -0.222661 2 Br fxyy 114 0.222668 2 Br fxzz Vector 72 Occ=0.000000D+00 E= 6.969671D-01 MO Center= 1.3D-01, -4.3D-08, -4.4D-08, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.980797 1 Pb s 5 -14.197480 1 Pb s 65 -8.666784 2 Br s 37 -8.177836 1 Pb dyy 39 -8.171443 1 Pb dzz 34 -7.179048 1 Pb dxx 64 2.586499 2 Br s 28 -2.126669 1 Pb dxx 66 -2.039358 2 Br s 100 1.977651 2 Br dyy Vector 73 Occ=0.000000D+00 E= 7.011943D-01 MO Center= 1.9D+00, -4.6D-08, -4.8D-08, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 34.840277 1 Pb s 65 21.659034 2 Br s 5 -14.558513 1 Pb s 37 -8.576259 1 Pb dyy 39 -8.577225 1 Pb dzz 34 -7.083019 1 Pb dxx 64 -7.016135 2 Br s 97 -6.402851 2 Br dxx 103 -5.828601 2 Br dxx 100 -5.551859 2 Br dyy Vector 74 Occ=0.000000D+00 E= 7.443154D-01 MO Center= -7.4D-01, 5.3D-09, 5.5D-09, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 40.939166 1 Pb s 5 -18.982330 1 Pb s 34 -13.982894 1 Pb dxx 37 -10.461663 1 Pb dyy 39 -10.464993 1 Pb dzz 16 -4.341300 1 Pb px 73 4.346211 2 Br px 65 2.909158 2 Br s 31 -2.814932 1 Pb dyy 33 -2.808178 1 Pb dzz Vector 75 Occ=0.000000D+00 E= 7.642276D-01 MO Center= 3.8D-01, 3.2D-08, 3.3D-08, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.677171 2 Br pz 74 5.523989 2 Br py 121 -3.348069 2 Br fxxz 120 -3.257730 2 Br fxxy 72 3.001111 2 Br pz 71 2.920135 2 Br py 126 -2.642047 2 Br fyyz 128 -2.632278 2 Br fzzz 125 -2.560977 2 Br fyyy 127 -2.571584 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.685398D-01 MO Center= 4.2D-01, 6.1D-09, 6.2D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.682032 2 Br py 75 -5.528717 2 Br pz 120 -3.352854 2 Br fxxy 121 3.262386 2 Br fxxz 71 3.000981 2 Br py 72 -2.920007 2 Br pz 125 -2.662531 2 Br fyyy 127 -2.651957 2 Br fyzz 126 2.579511 2 Br fyyz 128 2.590988 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 7.812475D-01 MO Center= 2.8D-01, 7.3D-08, 7.5D-08, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 27.396628 1 Pb s 5 -12.077629 1 Pb s 37 -6.971363 1 Pb dyy 39 -6.981592 1 Pb dzz 65 -6.634338 2 Br s 34 -4.489477 1 Pb dxx 16 3.823120 1 Pb px 73 3.689672 2 Br px 79 3.115774 2 Br px 119 -2.172416 2 Br fxxx Vector 78 Occ=0.000000D+00 E= 7.868071D-01 MO Center= -8.0D-01, -9.1D-10, -9.3D-10, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.495822 1 Pb dyy 33 -1.495798 1 Pb dzz 37 -0.850524 1 Pb dyy 39 0.850642 1 Pb dzz 25 -0.712832 1 Pb dyy 27 0.712830 1 Pb dzz 106 0.150212 2 Br dyy 108 -0.150213 2 Br dzz 32 0.081811 1 Pb dyz 100 -0.071025 2 Br dyy Vector 79 Occ=0.000000D+00 E= 7.907617D-01 MO Center= -7.4D-01, -2.1D-08, -2.1D-08, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.589609 1 Pb s 5 -5.125429 1 Pb s 37 -3.026557 1 Pb dyy 39 -2.980827 1 Pb dzz 32 -2.905332 1 Pb dyz 34 -2.745811 1 Pb dxx 38 1.672160 1 Pb dyz 26 1.378827 1 Pb dyz 73 0.961070 2 Br px 28 -0.803635 1 Pb dxx Vector 80 Occ=0.000000D+00 E= 8.051607D-01 MO Center= 7.4D-01, 3.1D-09, 3.2D-09, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.277922 2 Br py 75 -5.135747 2 Br pz 125 -3.092234 2 Br fyyy 127 -3.079484 2 Br fyzz 126 2.995454 2 Br fyyz 128 3.009296 2 Br fzzz 80 2.955636 2 Br py 81 -2.876018 2 Br pz 71 2.790760 2 Br py 72 -2.715583 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.064783D-01 MO Center= 7.8D-01, 2.5D-08, 2.5D-08, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.345034 2 Br pz 74 5.201057 2 Br py 126 -3.130924 2 Br fyyz 128 -3.118444 2 Br fzzz 125 -3.034092 2 Br fyyy 127 -3.047639 2 Br fyzz 81 2.963381 2 Br pz 80 2.883558 2 Br py 72 2.825348 2 Br pz 71 2.749243 2 Br py Vector 82 Occ=0.000000D+00 E= 8.689466D-01 MO Center= 1.4D+00, -1.7D-09, -1.8D-09, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 10.968873 2 Br px 73 8.168545 2 Br px 6 -7.465831 1 Pb s 122 -6.697683 2 Br fxyy 124 -6.699828 2 Br fxzz 16 6.220421 1 Pb px 34 6.151121 1 Pb dxx 5 5.524996 1 Pb s 103 -5.138602 2 Br dxx 70 4.344644 2 Br px Vector 83 Occ=0.000000D+00 E= 9.523187D-01 MO Center= 7.3D-01, -8.1D-09, -8.3D-09, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.489287 2 Br fxxy 121 -2.422135 2 Br fxxz 29 -1.553613 1 Pb dxy 30 1.511703 1 Pb dxz 74 -1.433557 2 Br py 75 1.394883 2 Br pz 71 -0.750389 2 Br py 72 0.730145 2 Br pz 23 0.705748 1 Pb dxy 51 -0.698461 1 Pb fxxy Vector 84 Occ=0.000000D+00 E= 9.641096D-01 MO Center= 6.9D-01, 3.0D-08, 3.1D-08, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.489356 2 Br fxxz 120 2.422205 2 Br fxxy 30 -1.569788 1 Pb dxz 29 -1.527442 1 Pb dxy 75 -1.509015 2 Br pz 74 -1.468311 2 Br py 72 -0.791755 2 Br pz 71 -0.770398 2 Br py 24 0.715062 1 Pb dxz 23 0.695773 1 Pb dxy Vector 85 Occ=0.000000D+00 E= 1.253122D+00 MO Center= 4.8D-01, -5.3D-09, -5.5D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.623172 1 Pb s 65 -10.962417 2 Br s 5 -6.467096 1 Pb s 16 5.846753 1 Pb px 73 -4.873019 2 Br px 37 -3.644614 1 Pb dyy 39 -3.644925 1 Pb dzz 119 3.110228 2 Br fxxx 53 -3.083656 1 Pb fxyy 55 -3.083577 1 Pb fxzz Vector 86 Occ=0.000000D+00 E= 1.337767D+00 MO Center= -7.7D-01, -1.3D-08, -1.4D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.111626 1 Pb pz 14 4.000845 1 Pb py 52 -3.520106 1 Pb fxxz 51 -3.425263 1 Pb fxxy 59 -3.377161 1 Pb fzzz 57 -3.352237 1 Pb fyyz 56 -3.286872 1 Pb fyyy 58 -3.259815 1 Pb fyzz 18 2.812503 1 Pb pz 17 2.736728 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.344929D+00 MO Center= -7.7D-01, 4.1D-10, 4.8D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.050576 1 Pb py 15 -3.941444 1 Pb pz 51 -3.504443 1 Pb fxxy 52 3.410024 1 Pb fxxz 58 -3.408364 1 Pb fyzz 56 -3.386374 1 Pb fyyy 57 3.318387 1 Pb fyyz 59 3.294516 1 Pb fzzz 17 2.894734 1 Pb py 18 -2.816739 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.376273D+00 MO Center= 1.7D+00, -3.6D-08, -3.7D-08, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 56.411298 2 Br s 97 -17.469470 2 Br dxx 6 17.060639 1 Pb s 64 -17.130262 2 Br s 100 -16.648918 2 Br dyy 102 -16.648781 2 Br dzz 103 -8.265257 2 Br dxx 106 -7.323624 2 Br dyy 108 -7.323631 2 Br dzz 5 -5.877622 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.548993D+00 MO Center= 2.8D-01, -1.7D-08, -1.8D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 21.914899 2 Br s 64 -6.868089 2 Br s 100 -6.427454 2 Br dyy 102 -6.427632 2 Br dzz 97 -5.690890 2 Br dxx 50 -5.104640 1 Pb fxxx 16 5.030202 1 Pb px 53 -4.485858 1 Pb fxyy 55 -4.484641 1 Pb fxzz 13 4.457182 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.786113D+00 MO Center= 1.6D+00, -3.0D-08, -3.1D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.233228 2 Br dyy 96 -1.233181 2 Br dzz 100 -1.185797 2 Br dyy 102 1.185651 2 Br dzz 112 -0.999773 2 Br fxyy 114 0.999891 2 Br fxzz 122 0.596046 2 Br fxyy 124 -0.596294 2 Br fxzz 43 0.517880 1 Pb fxyy 45 -0.517687 1 Pb fxzz Vector 91 Occ=0.000000D+00 E= 1.786163D+00 MO Center= 1.6D+00, -2.8D-08, -2.9D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.461223 2 Br dyz 101 -2.366673 2 Br dyz 113 -2.015206 2 Br fxyz 123 1.202026 2 Br fxyz 44 1.045652 1 Pb fxyz 107 0.985057 2 Br dyz 6 0.938757 1 Pb s 89 -0.717233 2 Br dyz 54 -0.416499 1 Pb fxyz 5 -0.325188 1 Pb s Vector 92 Occ=0.000000D+00 E= 1.814772D+00 MO Center= 1.3D+00, -1.9D-07, -1.9D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -4.210478 2 Br fxyz 6 3.952972 1 Pb s 123 2.691960 2 Br fxyz 44 2.055178 1 Pb fxyz 5 -1.295452 1 Pb s 95 -1.220440 2 Br dyz 101 1.191133 2 Br dyz 34 -1.043449 1 Pb dxx 37 -0.974953 1 Pb dyy 39 -0.971233 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.814888D+00 MO Center= 1.3D+00, -1.9D-07, -2.0D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.116961 2 Br fxyy 114 -2.118109 2 Br fxzz 122 -1.354599 2 Br fxyy 124 1.354509 2 Br fxzz 43 -1.026625 1 Pb fxyy 45 1.026181 1 Pb fxzz 94 0.605336 2 Br dyy 96 -0.605124 2 Br dzz 100 -0.590101 2 Br dyy 102 0.591478 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.821871D+00 MO Center= 1.3D+00, 1.9D-07, 2.0D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.154279 2 Br fyyz 117 -2.109144 2 Br fyzz 126 -1.428103 2 Br fyyz 127 1.398300 2 Br fyzz 47 0.875217 1 Pb fyyz 48 -0.856775 1 Pb fyzz 118 -0.745062 2 Br fzzz 115 0.729576 2 Br fyyy 128 0.446928 2 Br fzzz 125 -0.437527 2 Br fyyy Vector 95 Occ=0.000000D+00 E= 1.821876D+00 MO Center= 1.3D+00, 1.9D-07, 1.9D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.190050 2 Br fyzz 116 2.143582 2 Br fyyz 127 -1.391063 2 Br fyzz 126 -1.362401 2 Br fyyz 48 0.837613 1 Pb fyzz 47 0.820459 1 Pb fyyz 115 -0.711078 2 Br fyyy 118 -0.696679 2 Br fzzz 125 0.485136 2 Br fyyy 128 0.474433 2 Br fzzz Vector 96 Occ=0.000000D+00 E= 1.842044D+00 MO Center= 1.6D+00, 2.0D-08, 2.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.043660 2 Br py 75 -1.988544 2 Br pz 92 1.860325 2 Br dxy 98 -1.868761 2 Br dxy 93 -1.810166 2 Br dxz 99 1.818375 2 Br dxz 71 1.172044 2 Br py 72 -1.140434 2 Br pz 104 1.070438 2 Br dxy 105 -1.041576 2 Br dxz Vector 97 Occ=0.000000D+00 E= 1.847079D+00 MO Center= 1.6D+00, -3.9D-08, -4.0D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.988551 2 Br pz 74 1.934944 2 Br py 99 -1.882441 2 Br dxz 93 1.867829 2 Br dxz 98 -1.831684 2 Br dxy 92 1.817466 2 Br dxy 72 1.141428 2 Br pz 71 1.110658 2 Br py 105 1.071408 2 Br dxz 104 1.042520 2 Br dxy Vector 98 Occ=0.000000D+00 E= 1.865511D+00 MO Center= -2.3D-01, 1.1D-08, 1.2D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.728726 1 Pb fyyz 48 -1.609433 1 Pb fyzz 116 -1.129691 2 Br fyyz 117 1.047210 2 Br fyzz 57 -0.922451 1 Pb fyyz 126 0.860215 2 Br fyyz 58 0.852567 1 Pb fyzz 127 -0.803805 2 Br fyzz 49 -0.547025 1 Pb fzzz 46 0.506702 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865529D+00 MO Center= -2.3D-01, 9.8D-09, 1.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.685827 1 Pb fyzz 47 1.565906 1 Pb fyyz 117 -1.210543 2 Br fyzz 116 -1.129668 2 Br fyyz 58 -1.037334 1 Pb fyzz 57 -0.969603 1 Pb fyyz 127 0.766619 2 Br fyzz 126 0.708611 2 Br fyyz 46 -0.587997 1 Pb fyyy 49 -0.548466 1 Pb fzzz Vector 100 Occ=0.000000D+00 E= 1.886924D+00 MO Center= 1.8D-01, 4.6D-08, 4.7D-08, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 85.355965 1 Pb s 5 -29.180024 1 Pb s 34 -22.459898 1 Pb dxx 37 -21.047880 1 Pb dyy 39 -21.049485 1 Pb dzz 31 -8.879323 1 Pb dyy 33 -8.878857 1 Pb dzz 4 -8.733213 1 Pb s 28 -8.752871 1 Pb dxx 65 -8.662888 2 Br s Vector 101 Occ=0.000000D+00 E= 1.918764D+00 MO Center= 1.9D-03, 1.2D-08, 1.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.812901 1 Pb fxyy 45 -1.813147 1 Pb fxzz 112 1.646071 2 Br fxyy 114 -1.644815 2 Br fxzz 122 -1.390367 2 Br fxyy 124 1.390249 2 Br fxzz 53 -1.248995 1 Pb fxyy 55 1.247891 1 Pb fxzz 39 0.120059 1 Pb dzz 37 -0.106462 1 Pb dyy Vector 102 Occ=0.000000D+00 E= 1.919040D+00 MO Center= -6.4D-03, 2.6D-08, 2.6D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.950245 1 Pb s 5 -4.428490 1 Pb s 44 -3.602194 1 Pb fxyz 34 -3.278961 1 Pb dxx 113 -3.248792 2 Br fxyz 37 -3.183219 1 Pb dyy 39 -3.176677 1 Pb dzz 123 2.746480 2 Br fxyz 54 2.477304 1 Pb fxyz 65 -1.418926 2 Br s Vector 103 Occ=0.000000D+00 E= 1.920731D+00 MO Center= 1.7D+00, -4.5D-09, -4.6D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.706080 2 Br fxxy 121 -2.633100 2 Br fxxz 110 -2.173823 2 Br fxxy 111 2.115205 2 Br fxxz 74 -1.820723 2 Br py 75 1.771608 2 Br pz 115 1.161646 2 Br fyyy 117 1.140828 2 Br fyzz 118 -1.130907 2 Br fzzz 116 -1.108285 2 Br fyyz Vector 104 Occ=0.000000D+00 E= 1.923072D+00 MO Center= 1.7D+00, -1.1D-08, -1.1D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.734615 2 Br fxxz 120 2.660872 2 Br fxxy 111 -2.201739 2 Br fxxz 110 -2.142358 2 Br fxxy 75 -1.789934 2 Br pz 74 -1.741679 2 Br py 116 1.166529 2 Br fyyz 118 1.146395 2 Br fzzz 117 1.136756 2 Br fyzz 115 1.114923 2 Br fyyy Vector 105 Occ=0.000000D+00 E= 2.018574D+00 MO Center= -4.7D-01, -5.6D-10, -5.4D-10, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.829077 1 Pb fxxy 42 -1.779741 1 Pb fxxz 51 -1.755253 1 Pb fxxy 52 1.707908 1 Pb fxxz 120 1.118398 2 Br fxxy 121 -1.088231 2 Br fxxz 110 -0.926892 2 Br fxxy 111 0.901890 2 Br fxxz 98 -0.890397 2 Br dxy 99 0.866380 2 Br dxz Vector 106 Occ=0.000000D+00 E= 2.029071D+00 MO Center= -5.2D-01, -6.6D-09, -6.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.855575 1 Pb fxxz 41 1.805524 1 Pb fxxy 52 -1.756253 1 Pb fxxz 51 -1.708882 1 Pb fxxy 121 1.164687 2 Br fxxz 120 1.133274 2 Br fxxy 99 -0.873649 2 Br dxz 98 -0.850085 2 Br dxy 111 -0.709066 2 Br fxxz 110 -0.689941 2 Br fxxy Vector 107 Occ=0.000000D+00 E= 2.074917D+00 MO Center= 9.4D-02, -2.5D-08, -2.6D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 74.069170 1 Pb s 5 -23.261600 1 Pb s 37 -17.441947 1 Pb dyy 39 -17.442579 1 Pb dzz 34 -15.152761 1 Pb dxx 65 -9.371135 2 Br s 28 -7.477323 1 Pb dxx 31 -7.284237 1 Pb dyy 33 -7.283986 1 Pb dzz 4 -7.237350 1 Pb s Vector 108 Occ=0.000000D+00 E= 2.117568D+00 MO Center= 1.9D+00, -1.3D-09, -1.4D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.384331 2 Br py 75 -18.853218 2 Br pz 71 11.090108 2 Br py 72 -10.786250 2 Br pz 77 -6.446552 2 Br py 78 6.269923 2 Br pz 125 -6.217292 2 Br fyyy 127 -6.216012 2 Br fyzz 126 6.045606 2 Br fyyz 128 6.046973 2 Br fzzz Vector 109 Occ=0.000000D+00 E= 2.118468D+00 MO Center= 1.9D+00, 6.3D-08, 6.5D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.392687 2 Br pz 74 18.861349 2 Br py 72 11.094923 2 Br pz 71 10.790935 2 Br py 78 -6.449081 2 Br pz 77 -6.272384 2 Br py 126 -6.223306 2 Br fyyz 128 -6.222316 2 Br fzzz 125 -6.051799 2 Br fyyy 127 -6.052899 2 Br fyzz Vector 110 Occ=0.000000D+00 E= 2.137181D+00 MO Center= 1.3D+00, 3.5D-08, 3.6D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 17.327781 2 Br px 70 9.947904 2 Br px 122 -7.788987 2 Br fxyy 124 -7.788960 2 Br fxzz 79 6.803274 2 Br px 6 6.157898 1 Pb s 109 -6.062747 2 Br fxxx 76 -5.990215 2 Br px 119 -4.445493 2 Br fxxx 65 -4.120118 2 Br s Vector 111 Occ=0.000000D+00 E= 2.183392D+00 MO Center= 3.2D-01, 1.1D-08, 1.2D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.413236 1 Pb s 73 -18.234495 2 Br px 70 -10.374852 2 Br px 34 -7.092747 1 Pb dxx 5 -6.466157 1 Pb s 112 6.193088 2 Br fxyy 114 6.192995 2 Br fxzz 76 5.858246 2 Br px 119 5.431105 2 Br fxxx 37 -5.344209 1 Pb dyy Vector 112 Occ=0.000000D+00 E= 2.275154D+00 MO Center= 1.4D+00, -3.2D-08, -3.2D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 27.630841 1 Pb s 65 -20.400686 2 Br s 73 -13.858538 2 Br px 5 -11.479059 1 Pb s 70 -7.896580 2 Br px 119 6.982933 2 Br fxxx 37 -6.815527 1 Pb dyy 39 -6.815708 1 Pb dzz 100 6.395821 2 Br dyy 102 6.396049 2 Br dzz Vector 113 Occ=0.000000D+00 E= 3.874973D+00 MO Center= -7.8D-01, 4.7D-09, 4.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.999191 1 Pb pz 14 5.836128 1 Pb py 52 -3.250662 1 Pb fxxz 57 -3.217549 1 Pb fyyz 59 -3.228081 1 Pb fzzz 51 -3.162305 1 Pb fxxy 56 -3.140634 1 Pb fyyy 58 -3.129197 1 Pb fyzz 47 -2.495157 1 Pb fyyz 42 -2.476488 1 Pb fxxz Vector 114 Occ=0.000000D+00 E= 3.876942D+00 MO Center= -7.8D-01, 1.1D-10, 1.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.038395 1 Pb py 15 -5.874282 1 Pb pz 51 -3.276867 1 Pb fxxy 56 -3.257590 1 Pb fyyy 58 -3.268648 1 Pb fyzz 52 3.187809 1 Pb fxxz 57 3.180752 1 Pb fyyz 59 3.168745 1 Pb fzzz 41 -2.489691 1 Pb fxxy 46 -2.495778 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.950480D+00 MO Center= -6.1D-01, -6.3D-09, -6.5D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.528422 1 Pb px 73 -5.770716 2 Br px 53 -5.086646 1 Pb fxyy 55 -5.086253 1 Pb fxzz 50 -5.051264 1 Pb fxxx 16 4.461889 1 Pb px 6 -3.850459 1 Pb s 40 -3.546713 1 Pb fxxx 43 -3.486326 1 Pb fxyy 45 -3.486682 1 Pb fxzz Vector 116 Occ=0.000000D+00 E= 4.265412D+00 MO Center= 1.8D+00, 6.6D-10, 7.2D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.405174 2 Br py 75 -26.673353 2 Br pz 71 14.639417 2 Br py 72 -14.248490 2 Br pz 110 -9.908650 2 Br fxxy 115 -9.927050 2 Br fyyy 117 -9.926233 2 Br fyzz 111 9.644052 2 Br fxxz 116 9.661099 2 Br fyyz 118 9.661983 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.267800D+00 MO Center= 1.8D+00, 9.0D-08, 9.3D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.396856 2 Br pz 74 26.665260 2 Br py 72 14.634727 2 Br pz 71 14.243926 2 Br py 111 -9.907605 2 Br fxxz 116 -9.925143 2 Br fyyz 118 -9.924428 2 Br fzzz 110 -9.643036 2 Br fxxy 115 -9.659388 2 Br fyyy 117 -9.660167 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.302564D+00 MO Center= 1.4D+00, -3.1D-07, -3.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 36.367103 2 Br px 70 19.483331 2 Br px 109 -13.135749 2 Br fxxx 112 -13.015209 2 Br fxyy 114 -13.015289 2 Br fxzz 122 -9.589090 2 Br fxyy 124 -9.588945 2 Br fxzz 119 -8.986569 2 Br fxxx 6 -8.858033 1 Pb s 76 -8.577114 2 Br px Vector 119 Occ=0.000000D+00 E= 4.335040D+00 MO Center= 2.0D+00, 2.3D-07, 2.4D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 19.316741 2 Br px 70 10.393847 2 Br px 112 -6.829957 2 Br fxyy 114 -6.829982 2 Br fxzz 109 -6.752397 2 Br fxxx 62 -5.933835 2 Br s 119 -5.833614 2 Br fxxx 64 5.748297 2 Br s 122 -5.191837 2 Br fxyy 124 -5.191804 2 Br fxzz Vector 120 Occ=0.000000D+00 E= 5.052840D+00 MO Center= -7.2D-01, 1.1D-10, 1.1D-10, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 87.350472 1 Pb s 4 -29.803170 1 Pb s 37 -20.787910 1 Pb dyy 39 -20.788217 1 Pb dzz 34 -20.288806 1 Pb dxx 5 -18.371111 1 Pb s 3 13.407206 1 Pb s 31 -11.793692 1 Pb dyy 33 -11.793364 1 Pb dzz 28 -11.733553 1 Pb dxx Vector 121 Occ=0.000000D+00 E= 9.223729D+00 MO Center= 1.8D+00, -9.4D-10, -9.7D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.282718 2 Br s 65 41.194124 2 Br s 62 36.785319 2 Br s 64 -21.059225 2 Br s 97 -19.228671 2 Br dxx 100 -18.462054 2 Br dyy 102 -18.462033 2 Br dzz 94 -13.482281 2 Br dyy 96 -13.482293 2 Br dzz 91 -13.208506 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.522165D+01 MO Center= -7.8D-01, 3.5D-11, 3.6D-11, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.235213 1 Pb s 6 -40.547412 1 Pb s 5 30.235423 1 Pb s 3 -19.370513 1 Pb s 22 -16.306392 1 Pb dxx 25 -16.298308 1 Pb dyy 27 -16.298295 1 Pb dzz 37 9.623047 1 Pb dyy 39 9.623082 1 Pb dzz 34 9.423722 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901799D+01 MO Center= -7.9D-01, -2.5D-13, -2.4D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.182363 1 Pb py 15 -1.150486 1 Pb pz 8 -1.031077 1 Pb py 9 1.003279 1 Pb pz 41 -0.706268 1 Pb fxxy 46 -0.706541 1 Pb fyyy 48 -0.706446 1 Pb fyzz 42 0.687226 1 Pb fxxz 47 0.687392 1 Pb fyyz 49 0.687495 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902349D+01 MO Center= -7.9D-01, 3.7D-12, 3.8D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.181316 1 Pb pz 14 1.149467 1 Pb py 9 -1.031091 1 Pb pz 8 -1.003293 1 Pb py 42 -0.705969 1 Pb fxxz 47 -0.706343 1 Pb fyyz 49 -0.706251 1 Pb fzzz 41 -0.686936 1 Pb fxxy 46 -0.687208 1 Pb fyyy 48 -0.687307 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.905927D+01 MO Center= -7.9D-01, -3.5D-12, -3.6D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.751143 1 Pb px 6 -1.479716 1 Pb s 7 -1.440408 1 Pb px 40 -1.033362 1 Pb fxxx 43 -1.030431 1 Pb fxyy 45 -1.030434 1 Pb fxzz 53 -1.008673 1 Pb fxyy 55 -1.008670 1 Pb fxzz 50 -0.995513 1 Pb fxxx 10 0.919474 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.681716D+01 MO Center= -7.9D-01, 2.5D-12, 2.6D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.267792 1 Pb s 5 25.990219 1 Pb s 6 -15.742533 1 Pb s 22 -14.823582 1 Pb dxx 25 -14.820181 1 Pb dyy 27 -14.820180 1 Pb dzz 2 -14.183871 1 Pb s 3 -10.776398 1 Pb s 1 6.423195 1 Pb s 37 3.733219 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.847872D+01 MO Center= 1.8D+00, 1.3D-12, 1.3D-12, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.692736 2 Br s 85 -15.980302 2 Br dxx 88 -15.977177 2 Br dyy 90 -15.977177 2 Br dzz 61 15.343830 2 Br s 64 13.029736 2 Br s 63 5.397103 2 Br s 94 -4.141352 2 Br dyy 96 -4.141353 2 Br dzz 91 -4.119840 2 Br dxx Vector 128 Occ=0.000000D+00 E= 1.324191D+02 MO Center= -7.9D-01, 1.1D-14, 1.1D-14, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.339999 1 Pb s 5 11.155825 1 Pb s 2 -7.517046 1 Pb s 22 -6.404443 1 Pb dxx 25 -6.403240 1 Pb dyy 27 -6.403240 1 Pb dzz 6 -5.509859 1 Pb s 1 4.924334 1 Pb s 3 -4.088011 1 Pb s 37 1.306113 1 Pb dyy Line search: step= 1.00 grad=-1.9D-03 hess= 9.0D-05 energy= -2766.664692 mode=restrict new step= 4.00 predicted energy= -2766.669063 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -0.83933802 0.00000000 0.00000000 2 Br 35.0000 1.87319742 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 559.8963552235 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -6.1677023668 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 12.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6678494476 1.43D-01 8.67D-02 122.9 2 -2766.6689952021 1.59D-02 7.34D-03 128.6 3 -2766.6691699010 6.66D-03 1.46D-03 139.4 4 -2766.6691810602 1.50D-03 3.11D-04 150.9 5 -2766.6691817974 4.28D-04 7.35D-05 160.3 Total DFT energy = -2766.669181797375 One electron energy = -4204.546269808216 Coulomb energy = 1394.722707585416 Exchange-Corr. energy = -107.061714878446 Nuclear repulsion energy = 150.216095303870 Numeric. integr. density = 56.000000025065 Total iterative time = 39.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856677D+02 MO Center= 1.9D+00, -1.2D-13, -1.3D-13, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001038 2 Br s 62 0.025751 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362279D+01 MO Center= 1.9D+00, -1.5D-10, -1.5D-10, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949739 2 Br s 62 -0.097348 2 Br s 65 -0.050616 2 Br s 85 0.049173 2 Br dxx 88 0.049061 2 Br dyy 90 0.049060 2 Br dzz 63 -0.047543 2 Br s 64 -0.031435 2 Br s 91 0.025948 2 Br dxx 94 0.025961 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.745074D+01 MO Center= 1.9D+00, 1.5D-11, 1.5D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000520 2 Br px Vector 4 Occ=1.000000D+00 E=-5.744380D+01 MO Center= 1.9D+00, -4.3D-12, -4.4D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717008 2 Br py 69 -0.697650 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.744372D+01 MO Center= 1.9D+00, 1.2D-10, 1.2D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717008 2 Br pz 68 0.697650 2 Br py Vector 6 Occ=1.000000D+00 E=-9.279476D+00 MO Center= 1.9D+00, -2.5D-09, -2.6D-09, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.940932 2 Br s 64 0.063723 2 Br s Vector 7 Occ=1.000000D+00 E=-7.111850D+00 MO Center= 1.9D+00, -6.2D-10, -6.3D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024813 2 Br px 73 0.095018 2 Br px 112 -0.035938 2 Br fxyy 114 -0.035939 2 Br fxzz 109 -0.033299 2 Br fxxx 119 -0.027262 2 Br fxxx 76 0.026288 2 Br px Vector 8 Occ=1.000000D+00 E=-7.090662D+00 MO Center= 1.9D+00, -8.3D-10, -8.5D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727154 2 Br py 72 -0.707521 2 Br pz 74 0.053196 2 Br py 75 -0.051760 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.090137D+00 MO Center= 1.9D+00, 1.2D-09, 1.2D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727454 2 Br pz 71 0.707814 2 Br py 75 0.053697 2 Br pz 74 0.052247 2 Br py Vector 10 Occ=1.000000D+00 E=-5.965547D+00 MO Center= -8.4D-01, -7.2D-10, -7.4D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004753 1 Pb s 2 0.962035 1 Pb s 4 -0.407646 1 Pb s 1 -0.295675 1 Pb s 6 -0.183767 1 Pb s 5 -0.047661 1 Pb s 37 0.044276 1 Pb dyy 39 0.044289 1 Pb dzz 34 0.043872 1 Pb dxx 28 0.041051 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.766298D+00 MO Center= -8.4D-01, -5.1D-10, -5.3D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801669 1 Pb py 12 -0.780027 1 Pb pz 8 -0.201266 1 Pb py 9 0.195832 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.766171D+00 MO Center= -8.4D-01, -2.4D-10, -2.4D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118064 1 Pb px 7 -0.280855 1 Pb px 6 -0.037037 1 Pb s 13 0.036907 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754238D+00 MO Center= -8.4D-01, -3.9D-11, -4.0D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802687 1 Pb pz 11 0.781017 1 Pb py 9 -0.201693 1 Pb pz 8 -0.196248 1 Pb py 15 0.030693 1 Pb pz 14 0.029864 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.141402D+00 MO Center= 1.9D+00, 1.0D-10, 1.1D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.968851 2 Br dxx 88 -0.484913 2 Br dyy 90 -0.484179 2 Br dzz 91 0.077982 2 Br dxx 94 -0.040467 2 Br dyy 96 -0.040413 2 Br dzz 89 0.026799 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.136045D+00 MO Center= 1.9D+00, -1.2D-10, -1.3D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203649 2 Br dxy 87 -1.171152 2 Br dxz 92 0.095865 2 Br dxy 93 -0.093277 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.135460D+00 MO Center= 1.9D+00, 4.9D-10, 5.1D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203647 2 Br dxz 86 1.171150 2 Br dxy 93 0.095900 2 Br dxz 92 0.093311 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.119277D+00 MO Center= 1.9D+00, 5.5D-10, 5.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840243 2 Br dyy 90 -0.840241 2 Br dzz 94 0.064492 2 Br dyy 96 -0.064491 2 Br dzz 89 0.046221 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.119271D+00 MO Center= 1.9D+00, 5.5D-10, 5.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680272 2 Br dyz 95 0.128964 2 Br dyz 90 0.030807 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.218854D+00 MO Center= -7.7D-01, 3.8D-09, 3.9D-09, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.836239 1 Pb dxx 26 0.524445 1 Pb dyz 25 -0.425697 1 Pb dyy 27 -0.411342 1 Pb dzz 28 0.147130 1 Pb dxx 63 0.095628 2 Br s 32 0.083733 1 Pb dyz 31 -0.074286 1 Pb dyy 33 -0.071994 1 Pb dzz 6 0.054930 1 Pb s Vector 20 Occ=1.000000D+00 E=-1.213645D+00 MO Center= -8.4D-01, -4.4D-10, -4.6D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.128458 1 Pb dxy 24 -1.097991 1 Pb dxz 29 0.187178 1 Pb dxy 30 -0.182124 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.205975D+00 MO Center= -8.4D-01, 5.6D-10, 5.7D-10, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.118671 1 Pb dxz 23 1.088469 1 Pb dxy 30 0.200955 1 Pb dxz 29 0.195530 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.205279D+00 MO Center= -8.4D-01, 1.6D-10, 1.7D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782246 1 Pb dyy 27 -0.782246 1 Pb dzz 31 0.137056 1 Pb dyy 33 -0.137054 1 Pb dzz 26 0.042827 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.203017D+00 MO Center= -8.3D-01, 2.4D-10, 2.5D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.476984 1 Pb dyz 22 -0.283099 1 Pb dxx 32 0.256385 1 Pb dyz 27 0.173654 1 Pb dzz 25 0.133222 1 Pb dyy 6 -0.088226 1 Pb s 28 -0.047912 1 Pb dxx 5 0.042660 1 Pb s 33 0.039753 1 Pb dzz 63 -0.035177 2 Br s Vector 24 Occ=1.000000D+00 E=-1.099605D+00 MO Center= 1.7D+00, -2.0D-08, -2.1D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.575662 2 Br s 64 0.347677 2 Br s 22 -0.178488 1 Pb dxx 97 0.101628 2 Br dxx 25 0.091323 1 Pb dyy 27 0.091286 1 Pb dzz 3 -0.073979 1 Pb s 6 0.071761 1 Pb s 100 0.070681 2 Br dyy 102 0.070632 2 Br dzz Vector 25 Occ=1.000000D+00 E=-8.122405D-01 MO Center= -4.2D-01, 9.1D-09, 9.3D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.917430 1 Pb s 3 -0.647041 1 Pb s 5 0.591755 1 Pb s 2 0.418887 1 Pb s 4 -0.317994 1 Pb s 34 -0.142232 1 Pb dxx 37 -0.141770 1 Pb dyy 39 -0.141226 1 Pb dzz 73 -0.134968 2 Br px 1 -0.115635 1 Pb s Vector 26 Occ=1.000000D+00 E=-6.344657D-01 MO Center= 1.1D+00, -1.9D-07, -2.0D-07, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.515342 1 Pb s 73 0.454413 2 Br px 76 0.311341 2 Br px 3 -0.259675 1 Pb s 5 0.248921 1 Pb s 2 0.171763 1 Pb s 10 0.163706 1 Pb px 4 -0.158049 1 Pb s 79 0.157720 2 Br px 13 -0.108172 1 Pb px Vector 27 Occ=1.000000D+00 E=-5.967411D-01 MO Center= 1.7D+00, 1.8D-07, 1.8D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.303155 2 Br pz 74 0.294977 2 Br py 78 0.252822 2 Br pz 77 0.245998 2 Br py 81 0.145668 2 Br pz 80 0.141737 2 Br py 121 0.077970 2 Br fxxz 120 0.075865 2 Br fxxy 72 -0.068885 2 Br pz 71 -0.067024 2 Br py Vector 28 Occ=1.000000D+00 E=-5.951958D-01 MO Center= 1.8D+00, -7.7D-09, -7.9D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.305043 2 Br py 75 -0.296806 2 Br pz 77 0.252751 2 Br py 78 -0.245931 2 Br pz 80 0.153593 2 Br py 81 -0.149448 2 Br pz 120 0.079540 2 Br fxxy 121 -0.077394 2 Br fxxz 71 -0.068884 2 Br py 72 0.067027 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.320811D-01 MO Center= -7.2D-01, 3.0D-08, 3.1D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.428795 1 Pb pz 17 0.417216 1 Pb py 12 -0.334407 1 Pb pz 11 -0.325379 1 Pb py 15 0.235095 1 Pb pz 14 0.228751 1 Pb py 75 -0.102521 2 Br pz 74 -0.099754 2 Br py 21 0.096417 1 Pb pz 20 0.093814 1 Pb py Vector 30 Occ=0.000000D+00 E=-2.857627D-01 MO Center= -7.5D-01, 1.7D-08, 1.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.365097 1 Pb py 18 -0.355241 1 Pb pz 11 -0.301175 1 Pb py 12 0.293043 1 Pb pz 20 0.191017 1 Pb py 21 -0.185860 1 Pb pz 14 0.171786 1 Pb py 15 -0.167145 1 Pb pz 74 -0.098641 2 Br py 75 0.095975 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.338847D-01 MO Center= -7.2D-01, 6.1D-08, 6.3D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.526343 1 Pb px 19 0.415747 1 Pb px 10 -0.405150 1 Pb px 73 0.295729 2 Br px 13 0.233052 1 Pb px 79 0.217813 2 Br px 5 0.205007 1 Pb s 64 -0.140544 2 Br s 63 -0.133919 2 Br s 76 0.122960 2 Br px Vector 32 Occ=0.000000D+00 E=-1.220264D-01 MO Center= 2.5D-01, -2.3D-07, -2.4D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.634579 2 Br s 6 2.768242 1 Pb s 5 -1.796723 1 Pb s 34 -1.038014 1 Pb dxx 37 -0.889021 1 Pb dyy 39 -0.889990 1 Pb dzz 19 -0.815867 1 Pb px 106 -0.740413 2 Br dyy 108 -0.741548 2 Br dzz 82 -0.675934 2 Br px Vector 33 Occ=0.000000D+00 E=-8.255125D-02 MO Center= 2.6D+00, -2.1D-06, -2.1D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.816985 1 Pb s 82 -1.348184 2 Br px 5 -1.125085 1 Pb s 34 -0.869135 1 Pb dxx 19 -0.660952 1 Pb px 37 -0.595524 1 Pb dyy 39 -0.596047 1 Pb dzz 66 -0.482162 2 Br s 16 0.384564 1 Pb px 103 0.368592 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.826575D-02 MO Center= 1.7D+00, -4.9D-08, -5.3D-08, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.913916 2 Br py 84 -0.888452 2 Br pz 80 -0.604432 2 Br py 81 0.587577 2 Br pz 74 -0.462332 2 Br py 75 0.449384 2 Br pz 17 -0.441743 1 Pb py 18 0.429611 1 Pb pz 127 0.247804 2 Br fyzz 125 0.246397 2 Br fyyy Vector 35 Occ=0.000000D+00 E=-7.318524D-02 MO Center= 2.1D+00, 2.1D-06, 2.2D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.012122 2 Br pz 83 0.984106 2 Br py 81 -0.644476 2 Br pz 80 -0.626652 2 Br py 75 -0.532254 2 Br pz 74 -0.517584 2 Br py 128 0.273434 2 Br fzzz 126 0.271967 2 Br fyyz 125 0.265933 2 Br fyyy 127 0.264339 2 Br fyzz Vector 36 Occ=0.000000D+00 E=-6.081097D-02 MO Center= -1.0D+00, -2.4D-07, -2.4D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.888316 1 Pb px 6 -1.092554 1 Pb s 79 1.008615 2 Br px 16 -0.944506 1 Pb px 34 0.699816 1 Pb dxx 103 -0.685934 2 Br dxx 5 0.663794 1 Pb s 73 0.461937 2 Br px 82 -0.462328 2 Br px 65 0.452398 2 Br s Vector 37 Occ=0.000000D+00 E=-4.365662D-02 MO Center= -8.0D-01, 3.3D-09, 4.6D-09, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.364427 1 Pb py 21 -1.327780 1 Pb pz 17 -1.139199 1 Pb py 18 1.108612 1 Pb pz 83 -0.682606 2 Br py 84 0.664255 2 Br pz 56 0.287185 1 Pb fyyy 58 0.279744 1 Pb fyzz 59 -0.279691 1 Pb fzzz 104 0.277852 2 Br dxy Vector 38 Occ=0.000000D+00 E=-3.031928D-02 MO Center= -1.1D+00, 1.3D-07, 1.3D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.260904 1 Pb pz 20 1.227019 1 Pb py 18 -1.027891 1 Pb pz 17 -1.000259 1 Pb py 84 -0.508244 2 Br pz 83 -0.494602 2 Br py 36 -0.385103 1 Pb dxz 35 -0.374761 1 Pb dxy 105 0.345435 2 Br dxz 104 0.336156 2 Br dxy Vector 39 Occ=0.000000D+00 E=-1.426005D-02 MO Center= 5.5D-01, 7.5D-07, 7.7D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.166998 1 Pb dyz 107 1.027323 2 Br dyz 6 0.621348 1 Pb s 26 -0.303888 1 Pb dyz 5 -0.252505 1 Pb s 34 -0.174596 1 Pb dxx 123 -0.156121 2 Br fxyz 54 0.150861 1 Pb fxyz 95 0.145523 2 Br dyz 37 -0.140399 1 Pb dyy Vector 40 Occ=0.000000D+00 E=-1.365224D-02 MO Center= 5.4D-01, 3.8D-07, 3.9D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.582638 1 Pb dyy 39 -0.582856 1 Pb dzz 106 0.512044 2 Br dyy 108 -0.512137 2 Br dzz 25 -0.157324 1 Pb dyy 27 0.157328 1 Pb dzz 122 -0.077837 2 Br fxyy 124 0.077810 2 Br fxzz 94 0.072522 2 Br dyy 96 -0.072535 2 Br dzz Vector 41 Occ=0.000000D+00 E=-2.858657D-03 MO Center= 8.1D-01, -3.5D-07, -3.6D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.701134 1 Pb py 18 -0.682854 1 Pb pz 104 0.671865 2 Br dxy 105 -0.654198 2 Br dxz 35 -0.605933 1 Pb dxy 36 0.590031 1 Pb dxz 20 -0.550021 1 Pb py 21 0.535746 1 Pb pz 83 0.238562 2 Br py 84 -0.232342 2 Br pz Vector 42 Occ=0.000000D+00 E=-2.529558D-03 MO Center= 7.2D-01, -5.0D-07, -5.1D-07, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.845314 1 Pb pz 17 0.823047 1 Pb py 21 -0.770919 1 Pb pz 20 -0.750561 1 Pb py 105 0.596854 2 Br dxz 104 0.581259 2 Br dxy 36 -0.574802 1 Pb dxz 35 -0.559746 1 Pb dxy 84 0.301412 2 Br pz 83 0.293476 2 Br py Vector 43 Occ=0.000000D+00 E= 6.137879D-02 MO Center= 4.0D-01, 5.3D-08, 5.5D-08, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.988262 1 Pb s 65 -3.422412 2 Br s 66 -2.034686 2 Br s 37 -1.525099 1 Pb dyy 39 -1.516567 1 Pb dzz 106 1.508539 2 Br dyy 108 1.503116 2 Br dzz 5 -1.305341 1 Pb s 16 1.096566 1 Pb px 100 0.986440 2 Br dyy Vector 44 Occ=0.000000D+00 E= 6.515741D-02 MO Center= 4.2D-01, 2.1D-08, 2.2D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.761940 1 Pb dyy 39 -0.762947 1 Pb dzz 106 -0.626435 2 Br dyy 108 0.626718 2 Br dzz 25 -0.162374 1 Pb dyy 27 0.162412 1 Pb dzz 53 -0.096541 1 Pb fxyy 55 0.096480 1 Pb fxzz 94 -0.080093 2 Br dyy 96 0.080139 2 Br dzz Vector 45 Occ=0.000000D+00 E= 6.559857D-02 MO Center= 4.2D-01, 2.6D-08, 2.6D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.505282 1 Pb dyz 107 -1.231028 2 Br dyz 6 -1.021088 1 Pb s 65 0.470222 2 Br s 39 0.444347 1 Pb dzz 37 0.405184 1 Pb dyy 5 0.333727 1 Pb s 26 -0.305602 1 Pb dyz 16 -0.273491 1 Pb px 79 -0.270708 2 Br px Vector 46 Occ=0.000000D+00 E= 9.260118D-02 MO Center= 6.3D-01, 1.3D-07, 1.3D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.215323 1 Pb s 66 4.504370 2 Br s 5 -4.166574 1 Pb s 37 -3.585809 1 Pb dyy 39 -3.581859 1 Pb dzz 34 -2.638442 1 Pb dxx 106 -1.699608 2 Br dyy 108 -1.702308 2 Br dzz 82 -1.473046 2 Br px 65 1.394912 2 Br s Vector 47 Occ=0.000000D+00 E= 1.224088D-01 MO Center= 1.9D+00, -3.5D-07, -3.6D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.461590 1 Pb s 65 3.079335 2 Br s 66 3.016443 2 Br s 5 -2.492019 1 Pb s 103 -2.278607 2 Br dxx 34 -2.266851 1 Pb dxx 37 -1.925115 1 Pb dyy 39 -1.924934 1 Pb dzz 73 -1.593420 2 Br px 16 1.345582 1 Pb px Vector 48 Occ=0.000000D+00 E= 1.439405D-01 MO Center= 1.1D+00, 1.5D-08, 1.6D-08, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.316063 1 Pb dxz 35 1.281561 1 Pb dxy 81 1.246135 2 Br pz 75 1.231577 2 Br pz 80 1.213610 2 Br py 74 1.199421 2 Br py 105 1.066914 2 Br dxz 104 1.038930 2 Br dxy 121 -0.905727 2 Br fxxz 120 -0.882074 2 Br fxxy Vector 49 Occ=0.000000D+00 E= 1.450631D-01 MO Center= 1.1D+00, 4.6D-08, 4.7D-08, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.324934 1 Pb dxy 36 -1.290257 1 Pb dxz 80 1.286013 2 Br py 74 1.271433 2 Br py 81 -1.252217 2 Br pz 75 -1.238031 2 Br pz 104 1.050721 2 Br dxy 105 -1.023236 2 Br dxz 120 -0.935416 2 Br fxxy 121 0.910845 2 Br fxxz Vector 50 Occ=0.000000D+00 E= 1.649100D-01 MO Center= 4.2D-01, 2.0D-08, 2.0D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.326201 1 Pb s 34 -4.050947 1 Pb dxx 5 -2.899824 1 Pb s 37 -1.976593 1 Pb dyy 39 -1.976591 1 Pb dzz 73 1.870190 2 Br px 119 -1.433816 2 Br fxxx 103 1.405289 2 Br dxx 66 -1.313802 2 Br s 65 -1.306135 2 Br s Vector 51 Occ=0.000000D+00 E= 1.852173D-01 MO Center= 8.3D-01, -6.4D-08, -6.6D-08, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.736674 2 Br py 81 -2.662301 2 Br pz 74 1.954357 2 Br py 75 -1.901235 2 Br pz 125 -1.395509 2 Br fyyy 127 -1.387428 2 Br fyzz 128 1.357810 2 Br fzzz 126 1.349033 2 Br fyyz 120 -1.308032 2 Br fxxy 35 -1.273432 1 Pb dxy Vector 52 Occ=0.000000D+00 E= 1.902644D-01 MO Center= 8.6D-01, 1.7D-07, 1.7D-07, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.726760 2 Br pz 80 2.652573 2 Br py 75 1.947973 2 Br pz 74 1.894985 2 Br py 126 -1.392825 2 Br fyyz 128 -1.385437 2 Br fzzz 127 -1.355558 2 Br fyzz 125 -1.347538 2 Br fyyy 121 -1.314470 2 Br fxxz 120 -1.278710 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.810874D-01 MO Center= 4.0D-01, -3.8D-08, -3.9D-08, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 7.002393 2 Br px 6 -5.622691 1 Pb s 34 5.217090 1 Pb dxx 103 -4.362937 2 Br dxx 5 3.658293 1 Pb s 16 3.166499 1 Pb px 37 2.521253 1 Pb dyy 39 2.521199 1 Pb dzz 122 -1.755183 2 Br fxyy 124 -1.756010 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.609600D-01 MO Center= -2.7D-01, -4.6D-08, -4.7D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.487836 1 Pb pz 17 2.421223 1 Pb py 52 -1.614409 1 Pb fxxz 51 -1.571201 1 Pb fxxy 21 -0.995444 1 Pb pz 20 -0.968799 1 Pb py 57 -0.959733 1 Pb fyyz 58 -0.938037 1 Pb fyzz 59 -0.911650 1 Pb fzzz 56 -0.885919 1 Pb fyyy Vector 55 Occ=0.000000D+00 E= 3.650496D-01 MO Center= 7.2D-02, 1.3D-09, 1.4D-09, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.138687 1 Pb py 18 -2.081497 1 Pb pz 51 -1.564711 1 Pb fxxy 52 1.522837 1 Pb fxxz 20 -0.906517 1 Pb py 104 -0.896103 2 Br dxy 21 0.882263 1 Pb pz 105 0.872078 2 Br dxz 58 -0.828058 1 Pb fyzz 57 0.808817 1 Pb fyyz Vector 56 Occ=0.000000D+00 E= 3.780125D-01 MO Center= 5.1D-01, -6.5D-08, -6.7D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 6.788995 2 Br px 16 6.306872 1 Pb px 65 -3.921661 2 Br s 34 3.662146 1 Pb dxx 103 -2.403155 2 Br dxx 73 1.899975 2 Br px 122 -1.704267 2 Br fxyy 124 -1.704686 2 Br fxzz 119 -1.567579 2 Br fxxx 50 -1.527135 1 Pb fxxx Vector 57 Occ=0.000000D+00 E= 3.996747D-01 MO Center= 5.3D-01, 4.5D-08, 4.6D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.447703 1 Pb py 18 -2.380997 1 Pb pz 104 1.438008 2 Br dxy 105 -1.398679 2 Br dxz 58 -1.104712 1 Pb fyzz 56 -1.095288 1 Pb fyyy 57 1.075386 1 Pb fyyz 59 1.065173 1 Pb fzzz 98 -0.949146 2 Br dxy 99 0.923180 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.012947D-01 MO Center= 8.7D-01, 1.1D-07, 1.1D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.079359 1 Pb pz 17 2.022445 1 Pb py 105 1.558879 2 Br dxz 104 1.516348 2 Br dxy 99 -1.045494 2 Br dxz 98 -1.016975 2 Br dxy 59 -0.936574 1 Pb fzzz 56 -0.913025 1 Pb fyyy 57 -0.863800 1 Pb fyyz 58 -0.833899 1 Pb fyzz Vector 59 Occ=0.000000D+00 E= 4.222167D-01 MO Center= -1.9D-01, -2.1D-08, -2.2D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.062649 1 Pb fxyz 123 -1.697930 2 Br fxyz 6 -0.576551 1 Pb s 44 0.484774 1 Pb fxyz 113 0.264837 2 Br fxyz 5 0.204641 1 Pb s 79 -0.164262 2 Br px 103 0.148413 2 Br dxx 107 -0.147249 2 Br dyz 101 -0.141115 2 Br dyz Vector 60 Occ=0.000000D+00 E= 4.276136D-01 MO Center= -1.6D-01, -2.5D-08, -2.6D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.514542 1 Pb fxyy 55 -1.514511 1 Pb fxzz 122 -0.855966 2 Br fxyy 124 0.855952 2 Br fxzz 43 0.245119 1 Pb fxyy 45 -0.245114 1 Pb fxzz 112 0.132905 2 Br fxyy 114 -0.132921 2 Br fxzz 100 -0.131952 2 Br dyy 102 0.131954 2 Br dzz Vector 61 Occ=0.000000D+00 E= 4.415362D-01 MO Center= 1.9D+00, -5.1D-08, -5.3D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.289921 2 Br dyz 107 -1.897619 2 Br dyz 6 -0.642924 1 Pb s 123 -0.411614 2 Br fxyz 65 -0.383880 2 Br s 89 -0.324237 2 Br dyz 5 0.294171 1 Pb s 34 0.212350 1 Pb dxx 39 0.175392 1 Pb dzz 37 0.170931 1 Pb dyy Vector 62 Occ=0.000000D+00 E= 4.420910D-01 MO Center= 1.9D+00, -2.7D-08, -2.8D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.139559 2 Br dyy 102 -1.139598 2 Br dzz 106 -0.951769 2 Br dyy 108 0.951728 2 Br dzz 122 -0.254304 2 Br fxyy 124 0.254284 2 Br fxzz 88 -0.160573 2 Br dyy 90 0.160573 2 Br dzz 53 0.149772 1 Pb fxyy 55 -0.149750 1 Pb fxzz Vector 63 Occ=0.000000D+00 E= 4.480497D-01 MO Center= -7.9D-01, -1.3D-09, -1.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.609693 1 Pb fyyz 58 -1.484071 1 Pb fyzz 59 -0.518090 1 Pb fzzz 56 0.475610 1 Pb fyyy 47 0.262851 1 Pb fyyz 126 0.251205 2 Br fyyz 48 -0.242695 1 Pb fyzz 127 -0.232298 2 Br fyzz 49 -0.080179 1 Pb fzzz 46 0.073236 1 Pb fyyy Vector 64 Occ=0.000000D+00 E= 4.633044D-01 MO Center= -7.7D-01, 1.3D-09, 1.4D-09, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.546986 1 Pb fyzz 57 1.420870 1 Pb fyyz 56 -0.564711 1 Pb fyyy 59 -0.524000 1 Pb fzzz 127 0.290786 2 Br fyzz 126 0.269962 2 Br fyyz 48 0.255811 1 Pb fyzz 47 0.234845 1 Pb fyyz 99 0.128511 2 Br dxz 98 0.125034 2 Br dxy Vector 65 Occ=0.000000D+00 E= 4.835796D-01 MO Center= 9.3D-01, 3.3D-08, 3.4D-08, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.482166 1 Pb px 6 5.241533 1 Pb s 65 -5.190684 2 Br s 79 3.970605 2 Br px 103 -3.124800 2 Br dxx 73 -2.414378 2 Br px 53 -1.816632 1 Pb fxyy 55 -1.815582 1 Pb fxzz 97 1.783923 2 Br dxx 34 1.756590 1 Pb dxx Vector 66 Occ=0.000000D+00 E= 5.292864D-01 MO Center= 1.0D+00, -4.0D-08, -4.1D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.183826 2 Br dxy 120 -1.185421 2 Br fxxy 99 1.151759 2 Br dxz 121 1.153316 2 Br fxxz 74 1.113261 2 Br py 75 -1.083107 2 Br pz 104 1.007491 2 Br dxy 105 -0.980202 2 Br dxz 51 -0.686240 1 Pb fxxy 52 0.667653 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.338639D-01 MO Center= 1.0D+00, -5.4D-08, -5.6D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 -1.216165 2 Br fxxz 99 -1.178594 2 Br dxz 120 -1.183220 2 Br fxxy 75 1.149806 2 Br pz 98 -1.146671 2 Br dxy 74 1.118660 2 Br py 105 1.018979 2 Br dxz 104 0.991379 2 Br dxy 52 -0.683105 1 Pb fxxz 51 -0.664603 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.159414D-01 MO Center= 1.8D+00, 5.7D-08, 5.9D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.920028 2 Br fyyz 127 -1.765026 2 Br fyzz 128 -0.624701 2 Br fzzz 125 0.572530 2 Br fyyy 116 -0.245009 2 Br fyyz 57 -0.235293 1 Pb fyyz 117 0.224374 2 Br fyzz 58 0.216733 1 Pb fyzz 118 0.089799 2 Br fzzz 115 -0.083176 2 Br fyyy Vector 69 Occ=0.000000D+00 E= 6.163082D-01 MO Center= 1.8D+00, 5.8D-08, 6.0D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.892854 2 Br fyzz 126 1.737456 2 Br fyyz 125 -0.646385 2 Br fyyy 128 -0.595033 2 Br fzzz 58 -0.253568 1 Pb fyzz 117 -0.254755 2 Br fyzz 116 -0.234523 2 Br fyyz 57 -0.233050 1 Pb fyyz 56 0.083475 1 Pb fyyy 115 0.078874 2 Br fyyy Vector 70 Occ=0.000000D+00 E= 6.675477D-01 MO Center= 1.2D+00, -9.5D-08, -9.7D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 18.713531 2 Br s 6 7.088032 1 Pb s 64 -6.072600 2 Br s 97 -5.278250 2 Br dxx 103 -4.984341 2 Br dxx 100 -4.693741 2 Br dyy 102 -4.693441 2 Br dzz 66 4.536933 2 Br s 106 -4.180857 2 Br dyy 108 -4.181045 2 Br dzz Vector 71 Occ=0.000000D+00 E= 6.704062D-01 MO Center= 1.3D+00, 1.4D-08, 1.5D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.926187 2 Br fxyz 54 1.900392 1 Pb fxyz 6 0.682509 1 Pb s 65 0.528077 2 Br s 44 0.445434 1 Pb fxyz 113 -0.403294 2 Br fxyz 107 -0.352149 2 Br dyz 38 0.292659 1 Pb dyz 5 -0.241000 1 Pb s 16 0.220349 1 Pb px Vector 72 Occ=0.000000D+00 E= 6.713586D-01 MO Center= 1.3D+00, 1.2D-08, 1.2D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.954670 2 Br fxyy 124 -1.954696 2 Br fxzz 53 0.963956 1 Pb fxyy 55 -0.964320 1 Pb fxzz 43 0.227955 1 Pb fxyy 45 -0.228029 1 Pb fxzz 112 -0.200545 2 Br fxyy 114 0.200545 2 Br fxzz 106 -0.177976 2 Br dyy 108 0.176981 2 Br dzz Vector 73 Occ=0.000000D+00 E= 7.175167D-01 MO Center= 1.8D+00, -6.0D-07, -6.1D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 14.663666 1 Pb s 65 13.434186 2 Br s 5 -6.461023 1 Pb s 73 -6.147653 2 Br px 64 -4.288966 2 Br s 37 -3.919482 1 Pb dyy 39 -3.916829 1 Pb dzz 119 3.894871 2 Br fxxx 97 -3.797155 2 Br dxx 100 -3.567941 2 Br dyy Vector 74 Occ=0.000000D+00 E= 7.751754D-01 MO Center= 1.2D+00, 1.0D-08, 1.2D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.018769 2 Br py 75 -6.828132 2 Br pz 71 3.704623 2 Br py 120 -3.695978 2 Br fxxy 72 -3.604003 2 Br pz 121 3.595575 2 Br fxxz 125 -3.450947 2 Br fyyy 127 -3.445485 2 Br fyzz 126 3.351427 2 Br fyyz 128 3.357378 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.761443D-01 MO Center= -1.0D+00, 2.4D-07, 2.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 32.635938 1 Pb s 5 -15.300534 1 Pb s 34 -12.301607 1 Pb dxx 37 -8.328868 1 Pb dyy 39 -8.317245 1 Pb dzz 65 7.737362 2 Br s 16 -5.219711 1 Pb px 79 -2.984499 2 Br px 33 -2.277251 1 Pb dzz 31 -2.258475 1 Pb dyy Vector 76 Occ=0.000000D+00 E= 7.798859D-01 MO Center= 1.2D+00, 1.9D-08, 2.0D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.960323 2 Br pz 74 6.771114 2 Br py 72 3.672397 2 Br pz 121 -3.656026 2 Br fxxz 71 3.572566 2 Br py 120 -3.556664 2 Br fxxy 126 -3.442168 2 Br fyyz 128 -3.437122 2 Br fzzz 125 -3.343546 2 Br fyyy 127 -3.349002 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.863680D-01 MO Center= -6.5D-01, 4.4D-07, 4.6D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 33.100120 1 Pb s 5 -14.733524 1 Pb s 37 -8.488747 1 Pb dyy 39 -8.454646 1 Pb dzz 34 -6.206858 1 Pb dxx 65 -4.673856 2 Br s 79 3.236985 2 Br px 16 2.738478 1 Pb px 73 2.651575 2 Br px 28 -2.284054 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 8.019209D-01 MO Center= -8.8D-01, 5.5D-08, 5.6D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.508079 1 Pb dyy 33 -1.508517 1 Pb dzz 37 -0.950173 1 Pb dyy 39 0.947244 1 Pb dzz 25 -0.706758 1 Pb dyy 27 0.706734 1 Pb dzz 106 0.166955 2 Br dyy 108 -0.166877 2 Br dzz 122 -0.161708 2 Br fxyy 124 0.161026 2 Br fxzz Vector 79 Occ=0.000000D+00 E= 8.109689D-01 MO Center= 8.8D-02, -6.8D-08, -7.0D-08, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.311395 2 Br py 75 -3.221213 2 Br pz 80 2.130664 2 Br py 125 -2.138370 2 Br fyyy 127 -2.136971 2 Br fyzz 81 -2.072675 2 Br pz 126 2.078680 2 Br fyyz 128 2.080202 2 Br fzzz 35 -1.974312 1 Pb dxy 36 1.920637 1 Pb dxz Vector 80 Occ=0.000000D+00 E= 8.137008D-01 MO Center= -6.0D-01, -6.4D-08, -6.6D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 40.835579 1 Pb s 5 -18.238222 1 Pb s 37 -10.353672 1 Pb dyy 39 -10.390169 1 Pb dzz 34 -9.163778 1 Pb dxx 73 3.272852 2 Br px 79 2.926693 2 Br px 28 -2.470864 1 Pb dxx 122 -2.132548 2 Br fxyy 124 -2.138917 2 Br fxzz Vector 81 Occ=0.000000D+00 E= 8.167180D-01 MO Center= 2.0D-02, 1.9D-07, 1.9D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.338051 2 Br pz 74 3.247406 2 Br py 81 2.152168 2 Br pz 126 -2.142336 2 Br fyyz 128 -2.138060 2 Br fzzz 80 2.093696 2 Br py 125 -2.079857 2 Br fyyy 127 -2.084500 2 Br fyzz 36 -2.011412 1 Pb dxz 35 -1.956719 1 Pb dxy Vector 82 Occ=0.000000D+00 E= 8.670201D-01 MO Center= 1.2D+00, -1.1D-07, -1.2D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.176551 1 Pb s 5 -10.051917 1 Pb s 79 -9.390836 2 Br px 34 -8.086949 1 Pb dxx 73 -6.315100 2 Br px 122 5.921653 2 Br fxyy 124 5.921190 2 Br fxzz 37 -5.502480 1 Pb dyy 39 -5.506667 1 Pb dzz 16 -5.040215 1 Pb px Vector 83 Occ=0.000000D+00 E= 9.229858D-01 MO Center= 5.8D-01, -2.0D-08, -2.1D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.164463 2 Br fxxy 121 -2.105430 2 Br fxxz 29 -1.608672 1 Pb dxy 30 1.564828 1 Pb dxz 74 -1.285794 2 Br py 75 1.250751 2 Br pz 23 0.749294 1 Pb dxy 24 -0.728871 1 Pb dxz 71 -0.664075 2 Br py 72 0.645976 2 Br pz Vector 84 Occ=0.000000D+00 E= 9.238934D-01 MO Center= 6.3D-01, -2.2D-08, -2.2D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.190709 2 Br fxxz 120 2.130978 2 Br fxxy 30 -1.557327 1 Pb dxz 29 -1.514837 1 Pb dxy 75 -1.263590 2 Br pz 74 -1.229114 2 Br py 24 0.731638 1 Pb dxz 23 0.711678 1 Pb dxy 52 -0.677740 1 Pb fxxz 51 -0.659283 1 Pb fxxy Vector 85 Occ=0.000000D+00 E= 1.235215D+00 MO Center= 5.2D-01, -8.1D-09, -8.3D-09, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.487070 1 Pb s 5 -7.717350 1 Pb s 16 4.887698 1 Pb px 65 -4.807586 2 Br s 73 -4.591479 2 Br px 37 -4.231847 1 Pb dyy 39 -4.232074 1 Pb dzz 34 -3.201112 1 Pb dxx 119 2.923601 2 Br fxxx 53 -2.665754 1 Pb fxyy Vector 86 Occ=0.000000D+00 E= 1.374142D+00 MO Center= -8.3D-01, -3.8D-09, -3.8D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.004645 1 Pb py 15 -3.896510 1 Pb pz 51 -3.474376 1 Pb fxxy 56 -3.405109 1 Pb fyyy 58 -3.418750 1 Pb fyzz 52 3.380560 1 Pb fxxz 57 3.327592 1 Pb fyyz 59 3.312782 1 Pb fzzz 17 2.946191 1 Pb py 18 -2.866645 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.396889D+00 MO Center= -8.4D-01, 1.3D-07, 1.4D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.014979 1 Pb pz 14 3.906554 1 Pb py 52 -3.493744 1 Pb fxxz 57 -3.432795 1 Pb fyyz 59 -3.438300 1 Pb fzzz 51 -3.399395 1 Pb fxxy 56 -3.345600 1 Pb fyyy 58 -3.339625 1 Pb fyzz 18 2.977445 1 Pb pz 17 2.897031 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.399320D+00 MO Center= 1.5D+00, -1.4D-07, -1.5D-07, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 56.721736 2 Br s 97 -17.217237 2 Br dxx 64 -17.074964 2 Br s 100 -16.571933 2 Br dyy 102 -16.572049 2 Br dzz 6 15.486749 1 Pb s 103 -7.848505 2 Br dxx 106 -7.341546 2 Br dyy 108 -7.341516 2 Br dzz 66 5.695885 2 Br s Vector 89 Occ=0.000000D+00 E= 1.526864D+00 MO Center= 2.9D-01, -9.9D-09, -1.0D-08, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 21.789764 2 Br s 64 -6.740961 2 Br s 100 -6.268157 2 Br dyy 102 -6.268023 2 Br dzz 97 -6.049527 2 Br dxx 6 5.114768 1 Pb s 16 4.881358 1 Pb px 50 -4.820580 1 Pb fxxx 13 4.435016 1 Pb px 53 -4.392286 1 Pb fxyy Vector 90 Occ=0.000000D+00 E= 1.778227D+00 MO Center= 1.5D+00, 1.6D-06, 1.6D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 2.911391 2 Br fxyz 95 -2.195991 2 Br dyz 101 2.119327 2 Br dyz 123 -1.818221 2 Br fxyz 6 -1.227414 1 Pb s 44 -1.207800 1 Pb fxyz 107 -0.877444 2 Br dyz 89 0.639952 2 Br dyz 54 0.475750 1 Pb fxyz 5 0.404766 1 Pb s Vector 91 Occ=0.000000D+00 E= 1.778524D+00 MO Center= 1.5D+00, 3.7D-06, 3.8D-06, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.438070 2 Br fxyy 114 -1.437329 2 Br fxzz 94 -1.110338 2 Br dyy 96 1.110173 2 Br dzz 100 1.070704 2 Br dyy 102 -1.072460 2 Br dzz 122 -0.898965 2 Br fxyy 124 0.899059 2 Br fxzz 43 -0.578443 1 Pb fxyy 45 0.578929 1 Pb fxzz Vector 92 Occ=0.000000D+00 E= 1.781435D+00 MO Center= 1.6D+00, -4.0D-06, -4.1D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.885782 2 Br dxy 92 1.870102 2 Br dxy 99 1.834513 2 Br dxz 93 -1.819259 2 Br dxz 74 1.678798 2 Br py 75 -1.633111 2 Br pz 104 0.967789 2 Br dxy 71 0.952080 2 Br py 105 -0.941480 2 Br dxz 72 -0.926170 2 Br pz Vector 93 Occ=0.000000D+00 E= 1.785765D+00 MO Center= 1.6D+00, -2.0D-06, -2.1D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.912979 2 Br dxz 93 1.890086 2 Br dxz 98 -1.860982 2 Br dxy 92 1.838711 2 Br dxy 75 1.591321 2 Br pz 74 1.548115 2 Br py 105 0.975191 2 Br dxz 104 0.948682 2 Br dxy 72 0.902838 2 Br pz 71 0.878325 2 Br py Vector 94 Occ=0.000000D+00 E= 1.801789D+00 MO Center= 1.6D+00, -5.7D-09, -6.6D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 3.948838 2 Br fxyz 123 -2.600300 2 Br fxyz 6 -1.685840 1 Pb s 95 1.647172 2 Br dyz 44 -1.612407 1 Pb fxyz 101 -1.602916 2 Br dyz 54 0.660767 1 Pb fxyz 107 0.652800 2 Br dyz 5 0.581423 1 Pb s 34 0.491980 1 Pb dxx Vector 95 Occ=0.000000D+00 E= 1.802420D+00 MO Center= 1.6D+00, -2.1D-07, -2.1D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.013362 2 Br fxyy 114 -2.013770 2 Br fxzz 122 -1.328035 2 Br fxyy 124 1.327966 2 Br fxzz 94 0.807076 2 Br dyy 96 -0.807049 2 Br dzz 43 -0.796581 1 Pb fxyy 45 0.796412 1 Pb fxzz 100 -0.785530 2 Br dyy 102 0.785983 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.821025D+00 MO Center= 1.6D+00, 4.7D-07, 4.9D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.416913 2 Br fyzz 116 2.226280 2 Br fyyz 127 -1.571369 2 Br fyzz 126 -1.446247 2 Br fyyz 115 -0.802589 2 Br fyyy 118 -0.738851 2 Br fzzz 48 0.555969 1 Pb fyzz 125 0.535080 2 Br fyyy 47 0.510977 1 Pb fyyz 128 0.493770 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.821308D+00 MO Center= 1.7D+00, 5.0D-07, 5.1D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.428045 2 Br fyyz 117 -2.236641 2 Br fyzz 126 -1.587829 2 Br fyyz 127 1.462415 2 Br fyzz 118 -0.804826 2 Br fzzz 115 0.740822 2 Br fyyy 47 0.554909 1 Pb fyyz 128 0.528377 2 Br fzzz 48 -0.512554 1 Pb fyzz 125 -0.486605 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.878161D+00 MO Center= -6.0D-01, 9.6D-09, 9.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.800693 1 Pb fyzz 47 1.655825 1 Pb fyyz 58 -1.108676 1 Pb fyzz 57 -1.027095 1 Pb fyyz 117 -0.796948 2 Br fyzz 116 -0.737856 2 Br fyyz 46 -0.651743 1 Pb fyyy 49 -0.604830 1 Pb fzzz 127 0.539866 2 Br fyzz 126 0.496762 2 Br fyyz Vector 99 Occ=0.000000D+00 E= 1.880028D+00 MO Center= -6.1D-01, 5.6D-09, 5.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.902598 1 Pb fyyz 48 -1.760216 1 Pb fyzz 57 -0.965749 1 Pb fyyz 58 0.880890 1 Pb fyzz 116 -0.669861 2 Br fyyz 117 0.610838 2 Br fyzz 49 -0.553180 1 Pb fzzz 126 0.532958 2 Br fyyz 46 0.503525 1 Pb fyyy 127 -0.492020 2 Br fyzz Vector 100 Occ=0.000000D+00 E= 1.893366D+00 MO Center= 1.8D+00, -4.6D-08, -4.8D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.548881 2 Br fxxy 111 -2.480004 2 Br fxxz 120 -2.013173 2 Br fxxy 121 1.958773 2 Br fxxz 117 -0.687165 2 Br fyzz 104 0.669411 2 Br dxy 116 0.672099 2 Br fyyz 105 -0.651321 2 Br dxz 115 -0.645192 2 Br fyyy 118 0.626590 2 Br fzzz Vector 101 Occ=0.000000D+00 E= 1.896858D+00 MO Center= 1.8D+00, -3.2D-07, -3.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.591401 2 Br fxxz 110 2.521379 2 Br fxxy 121 -2.060732 2 Br fxxz 120 -2.005044 2 Br fxxy 105 0.670229 2 Br dxz 118 -0.664943 2 Br fzzz 104 0.652119 2 Br dxy 116 -0.653922 2 Br fyyz 115 -0.647290 2 Br fyyy 117 -0.635299 2 Br fyzz Vector 102 Occ=0.000000D+00 E= 1.901582D+00 MO Center= 6.1D-01, 2.6D-07, 2.6D-07, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 53.565124 1 Pb s 5 -19.173142 1 Pb s 34 -14.832258 1 Pb dxx 37 -13.333117 1 Pb dyy 39 -13.335471 1 Pb dzz 65 -10.334729 2 Br s 73 6.704781 2 Br px 31 -5.417095 1 Pb dyy 33 -5.416186 1 Pb dzz 4 -5.015938 1 Pb s Vector 103 Occ=0.000000D+00 E= 1.926923D+00 MO Center= -2.3D-01, 2.1D-08, 2.1D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.903625 1 Pb fxyy 45 -1.903571 1 Pb fxzz 112 1.421614 2 Br fxyy 114 -1.423295 2 Br fxzz 53 -1.262099 1 Pb fxyy 55 1.263543 1 Pb fxzz 122 -1.217704 2 Br fxyy 124 1.217499 2 Br fxzz 37 -0.106857 1 Pb dyy 44 0.101515 1 Pb fxyz Vector 104 Occ=0.000000D+00 E= 1.927225D+00 MO Center= -1.0D-01, -1.1D-08, -1.1D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.255778 1 Pb s 5 -8.310444 1 Pb s 34 -6.301988 1 Pb dxx 37 -5.778403 1 Pb dyy 39 -5.773449 1 Pb dzz 65 -4.474664 2 Br s 44 -3.545448 1 Pb fxyz 73 2.807906 2 Br px 113 -2.623263 2 Br fxyz 31 -2.337135 1 Pb dyy Vector 105 Occ=0.000000D+00 E= 2.021483D+00 MO Center= -4.9D-01, -1.1D-10, -8.8D-11, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.840558 1 Pb fxxy 42 -1.790825 1 Pb fxxz 51 -1.605263 1 Pb fxxy 52 1.561885 1 Pb fxxz 110 -1.185030 2 Br fxxy 120 1.177010 2 Br fxxy 111 1.152977 2 Br fxxz 121 -1.145246 2 Br fxxz 35 -0.680559 1 Pb dxy 36 0.662170 1 Pb dxz Vector 106 Occ=0.000000D+00 E= 2.045147D+00 MO Center= -5.5D-01, 5.6D-07, 5.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.879774 1 Pb fxxz 41 1.828983 1 Pb fxxy 52 -1.591143 1 Pb fxxz 51 -1.548153 1 Pb fxxy 121 1.199024 2 Br fxxz 120 1.166578 2 Br fxxy 111 -1.007405 2 Br fxxz 110 -0.980227 2 Br fxxy 36 -0.680508 1 Pb dxz 35 -0.662121 1 Pb dxy Vector 107 Occ=0.000000D+00 E= 2.047668D+00 MO Center= 1.1D+00, -5.8D-07, -5.9D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 29.052175 1 Pb s 73 -10.335789 2 Br px 5 -9.261883 1 Pb s 34 -8.547286 1 Pb dxx 37 -7.412393 1 Pb dyy 39 -7.412611 1 Pb dzz 70 -5.936246 2 Br px 122 5.721285 2 Br fxyy 124 5.719955 2 Br fxzz 79 -5.229987 2 Br px Vector 108 Occ=0.000000D+00 E= 2.089088D+00 MO Center= 2.3D-01, 4.2D-08, 4.3D-08, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 92.949513 1 Pb s 5 -30.041606 1 Pb s 37 -22.129308 1 Pb dyy 39 -22.129606 1 Pb dzz 34 -20.575661 1 Pb dxx 65 -10.036801 2 Br s 28 -9.294907 1 Pb dxx 31 -9.195530 1 Pb dyy 33 -9.195384 1 Pb dzz 4 -8.882278 1 Pb s Vector 109 Occ=0.000000D+00 E= 2.119109D+00 MO Center= 1.9D+00, 7.1D-09, 7.3D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.265057 2 Br py 75 -18.741921 2 Br pz 71 11.031221 2 Br py 72 -10.731673 2 Br pz 77 -6.429303 2 Br py 78 6.254720 2 Br pz 120 -6.221477 2 Br fxxy 125 -6.118482 2 Br fyyy 127 -6.114229 2 Br fyzz 121 6.052527 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.122270D+00 MO Center= 1.9D+00, 3.8D-08, 3.9D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.250382 2 Br pz 74 18.727681 2 Br py 72 11.023558 2 Br pz 71 10.724237 2 Br py 78 -6.427964 2 Br pz 77 -6.253424 2 Br py 121 -6.198394 2 Br fxxz 126 -6.128990 2 Br fyyz 128 -6.124438 2 Br fzzz 120 -6.030096 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.210428D+00 MO Center= 1.7D-01, 1.4D-08, 1.4D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 17.863805 2 Br px 70 10.187950 2 Br px 6 -8.866862 1 Pb s 76 -5.877260 2 Br px 112 -5.638492 2 Br fxyy 114 -5.637479 2 Br fxzz 122 -5.404225 2 Br fxyy 124 -5.405375 2 Br fxzz 119 -5.366684 2 Br fxxx 79 5.089054 2 Br px Vector 112 Occ=0.000000D+00 E= 2.263771D+00 MO Center= 1.3D+00, -3.6D-08, -3.7D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 37.599139 1 Pb s 65 -19.840012 2 Br s 73 -17.359381 2 Br px 5 -14.506174 1 Pb s 70 -9.918690 2 Br px 37 -9.233701 1 Pb dyy 39 -9.233832 1 Pb dzz 34 -7.928500 1 Pb dxx 119 7.719038 2 Br fxxx 100 6.171523 2 Br dyy Vector 113 Occ=0.000000D+00 E= 3.899715D+00 MO Center= -8.3D-01, 7.2D-11, 8.7D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.055297 1 Pb py 15 -5.892541 1 Pb pz 51 -3.278110 1 Pb fxxy 56 -3.276413 1 Pb fyyy 58 -3.284176 1 Pb fyzz 52 3.189999 1 Pb fxxz 57 3.196557 1 Pb fyyz 59 3.188130 1 Pb fzzz 41 -2.495011 1 Pb fxxy 46 -2.500896 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.934435D+00 MO Center= -8.3D-01, 3.2D-08, 3.3D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.038986 1 Pb pz 14 5.876681 1 Pb py 52 -3.275321 1 Pb fxxz 57 -3.258516 1 Pb fyyz 59 -3.267949 1 Pb fzzz 51 -3.187295 1 Pb fxxy 56 -3.180385 1 Pb fyyy 58 -3.170144 1 Pb fyzz 47 -2.507241 1 Pb fyyz 42 -2.482660 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.943951D+00 MO Center= -4.9D-01, -3.7D-08, -3.8D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 11.729178 2 Br px 13 -8.239755 1 Pb px 70 6.211531 2 Br px 50 4.877518 1 Pb fxxx 53 4.782222 1 Pb fxyy 55 4.782052 1 Pb fxzz 112 -4.398482 2 Br fxyy 114 -4.398429 2 Br fxzz 109 -4.231269 2 Br fxxx 16 -3.809966 1 Pb px Vector 116 Occ=0.000000D+00 E= 4.271699D+00 MO Center= 1.9D+00, 1.0D-10, -5.8D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.582809 2 Br py 75 -26.808211 2 Br pz 71 14.741018 2 Br py 72 -14.327050 2 Br pz 110 -9.971773 2 Br fxxy 115 -9.977615 2 Br fyyy 117 -9.977022 2 Br fyzz 111 9.691740 2 Br fxxz 116 9.696786 2 Br fyyz 118 9.697437 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.273456D+00 MO Center= 1.9D+00, 9.2D-07, 9.5D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.606173 2 Br pz 74 26.830926 2 Br py 72 14.754900 2 Br pz 71 14.340548 2 Br py 111 -9.978096 2 Br fxxz 116 -9.983687 2 Br fyyz 118 -9.983122 2 Br fzzz 110 -9.697887 2 Br fxxy 115 -9.702757 2 Br fyyy 117 -9.703363 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.294423D+00 MO Center= 1.3D+00, -1.2D-06, -1.2D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.493806 2 Br px 70 12.575348 2 Br px 109 -8.591583 2 Br fxxx 112 -8.423528 2 Br fxyy 114 -8.423530 2 Br fxzz 6 -7.376468 1 Pb s 64 -6.386565 2 Br s 122 -6.202793 2 Br fxyy 124 -6.202776 2 Br fxzz 65 5.947045 2 Br s Vector 119 Occ=0.000000D+00 E= 4.368860D+00 MO Center= 2.0D+00, 2.7D-07, 2.8D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 32.393822 2 Br px 70 17.415874 2 Br px 109 -11.468386 2 Br fxxx 112 -11.466815 2 Br fxyy 114 -11.466879 2 Br fxzz 119 -8.932010 2 Br fxxx 122 -8.656870 2 Br fxyy 124 -8.656814 2 Br fxzz 76 -7.844717 2 Br px 6 -5.206463 1 Pb s Vector 120 Occ=0.000000D+00 E= 5.045066D+00 MO Center= -7.8D-01, -1.1D-10, -1.1D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 87.756528 1 Pb s 4 -29.797796 1 Pb s 37 -20.926314 1 Pb dyy 39 -20.926308 1 Pb dzz 34 -20.441574 1 Pb dxx 5 -18.575860 1 Pb s 3 13.399495 1 Pb s 28 -11.814789 1 Pb dxx 31 -11.837687 1 Pb dyy 33 -11.837789 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.201902D+00 MO Center= 1.9D+00, -2.0D-09, -2.1D-09, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.154285 2 Br s 65 41.059130 2 Br s 62 36.670661 2 Br s 64 -20.947477 2 Br s 97 -18.994895 2 Br dxx 100 -18.402910 2 Br dyy 102 -18.402911 2 Br dzz 94 -13.451408 2 Br dyy 96 -13.451411 2 Br dzz 91 -13.209733 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.522279D+01 MO Center= -8.3D-01, 1.5D-11, 1.5D-11, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.128241 1 Pb s 6 -40.191853 1 Pb s 5 30.154190 1 Pb s 3 -19.331180 1 Pb s 22 -16.286775 1 Pb dxx 25 -16.278974 1 Pb dyy 27 -16.278964 1 Pb dzz 37 9.553130 1 Pb dyy 39 9.553126 1 Pb dzz 34 9.344387 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.902054D+01 MO Center= -8.4D-01, 9.1D-14, 1.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.181879 1 Pb py 15 -1.149995 1 Pb pz 8 -1.031095 1 Pb py 9 1.003279 1 Pb pz 41 -0.706348 1 Pb fxxy 46 -0.706371 1 Pb fyyy 48 -0.706146 1 Pb fyzz 42 0.687292 1 Pb fxxz 47 0.687077 1 Pb fyyz 49 0.687321 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902809D+01 MO Center= -8.4D-01, 6.2D-12, 6.3D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.183283 1 Pb pz 14 1.151361 1 Pb py 9 -1.031197 1 Pb pz 8 -1.003379 1 Pb py 42 -0.706988 1 Pb fxxz 47 -0.707161 1 Pb fyyz 49 -0.707000 1 Pb fzzz 41 -0.687915 1 Pb fxxy 46 -0.687923 1 Pb fyyy 48 -0.688097 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.906054D+01 MO Center= -8.4D-01, 7.6D-12, 7.8D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.752901 1 Pb px 6 -1.561928 1 Pb s 7 -1.440373 1 Pb px 40 -1.030917 1 Pb fxxx 43 -1.029122 1 Pb fxyy 45 -1.029131 1 Pb fxzz 53 -0.995601 1 Pb fxyy 55 -0.995596 1 Pb fxzz 50 -0.989197 1 Pb fxxx 10 0.920462 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.681719D+01 MO Center= -8.4D-01, 4.9D-12, 5.1D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.213327 1 Pb s 5 25.950328 1 Pb s 6 -15.577769 1 Pb s 22 -14.813213 1 Pb dxx 25 -14.809988 1 Pb dyy 27 -14.809986 1 Pb dzz 2 -14.179872 1 Pb s 3 -10.755217 1 Pb s 1 6.421621 1 Pb s 37 3.699923 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.848058D+01 MO Center= 1.9D+00, 2.3D-12, 2.3D-12, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.680040 2 Br s 85 -15.979424 2 Br dxx 88 -15.976748 2 Br dyy 90 -15.976748 2 Br dzz 61 15.340161 2 Br s 64 13.037754 2 Br s 63 5.382163 2 Br s 91 -4.119370 2 Br dxx 94 -4.137317 2 Br dyy 96 -4.137317 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.324069D+02 MO Center= -8.4D-01, 7.1D-14, 7.3D-14, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.314181 1 Pb s 5 11.136588 1 Pb s 2 -7.513164 1 Pb s 22 -6.398026 1 Pb dxx 25 -6.396908 1 Pb dyy 27 -6.396907 1 Pb dzz 6 -5.446573 1 Pb s 1 4.922593 1 Pb s 3 -4.078187 1 Pb s 37 1.293148 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856643D+02 MO Center= 1.9D+00, -1.2D-13, -1.2D-13, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001035 2 Br s 62 0.025675 2 Br s Vector 2 Occ=1.000000D+00 E=-6.362091D+01 MO Center= 1.9D+00, -1.2D-10, -1.3D-10, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949824 2 Br s 62 -0.097149 2 Br s 65 -0.050563 2 Br s 85 0.049080 2 Br dxx 88 0.049007 2 Br dyy 90 0.049007 2 Br dzz 63 -0.047378 2 Br s 64 -0.031403 2 Br s 91 0.025926 2 Br dxx 94 0.025894 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.744378D+01 MO Center= 1.9D+00, -5.1D-12, -5.2D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000528 2 Br px Vector 4 Occ=1.000000D+00 E=-5.744281D+01 MO Center= 1.9D+00, -4.0D-12, -4.0D-12, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717010 2 Br py 69 -0.697650 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.744244D+01 MO Center= 1.9D+00, 1.2D-10, 1.2D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717010 2 Br pz 68 0.697650 2 Br py Vector 6 Occ=1.000000D+00 E=-9.275360D+00 MO Center= 1.9D+00, -2.1D-09, -2.1D-09, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943361 2 Br s 64 0.059474 2 Br s 65 0.034755 2 Br s Vector 7 Occ=1.000000D+00 E=-7.098596D+00 MO Center= 1.9D+00, -8.8D-10, -9.1D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023859 2 Br px 73 0.093374 2 Br px 112 -0.034847 2 Br fxyy 114 -0.034850 2 Br fxzz 109 -0.033814 2 Br fxxx 76 0.026999 2 Br px 119 -0.025655 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.089462D+00 MO Center= 1.9D+00, -7.2D-10, -7.4D-10, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726618 2 Br py 72 -0.707000 2 Br pz 74 0.051767 2 Br py 75 -0.050369 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.088346D+00 MO Center= 1.9D+00, 1.2D-09, 1.2D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726502 2 Br pz 71 0.706887 2 Br py 75 0.051476 2 Br pz 74 0.050086 2 Br py Vector 10 Occ=1.000000D+00 E=-5.964113D+00 MO Center= -8.4D-01, -6.2D-10, -6.3D-10, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.999826 1 Pb s 2 0.961941 1 Pb s 4 -0.416181 1 Pb s 1 -0.295774 1 Pb s 6 -0.189022 1 Pb s 37 0.045421 1 Pb dyy 39 0.045427 1 Pb dzz 34 0.044415 1 Pb dxx 5 -0.042875 1 Pb s 28 0.040614 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.766931D+00 MO Center= -8.4D-01, -3.4D-10, -3.5D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802647 1 Pb py 12 -0.780977 1 Pb pz 8 -0.201320 1 Pb py 9 0.195885 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.765834D+00 MO Center= -8.4D-01, 1.2D-11, 1.3D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119735 1 Pb px 7 -0.280921 1 Pb px 13 0.025714 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.750075D+00 MO Center= -8.4D-01, 1.8D-10, 1.8D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804166 1 Pb pz 11 0.782455 1 Pb py 9 -0.201649 1 Pb pz 8 -0.196204 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.135808D+00 MO Center= 1.9D+00, 2.4D-10, 2.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.970960 2 Br dxx 88 -0.486209 2 Br dyy 90 -0.484872 2 Br dzz 91 0.063780 2 Br dxx 89 0.048836 2 Br dyz 94 -0.045755 2 Br dyy 96 -0.045651 2 Br dzz 65 0.040923 2 Br s Vector 15 Occ=1.000000D+00 E=-3.130838D+00 MO Center= 1.9D+00, 5.7D-11, 5.9D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206079 2 Br dxy 87 -1.173516 2 Br dxz 92 0.089200 2 Br dxy 93 -0.086792 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.129943D+00 MO Center= 1.9D+00, 4.9D-10, 5.1D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206131 2 Br dxz 86 1.173567 2 Br dxy 93 0.089064 2 Br dxz 92 0.086660 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.118578D+00 MO Center= 1.9D+00, 5.7D-10, 5.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840707 2 Br dyy 90 -0.840706 2 Br dzz 94 0.063297 2 Br dyy 96 -0.063297 2 Br dzz 89 0.046053 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.118563D+00 MO Center= 1.9D+00, 6.0D-10, 6.2D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680704 2 Br dyz 95 0.126537 2 Br dyz 90 0.037143 2 Br dzz 85 -0.028264 2 Br dxx Vector 19 Occ=1.000000D+00 E=-1.214243D+00 MO Center= -8.0D-01, -3.1D-09, -3.2D-09, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.810597 1 Pb dxx 26 0.696333 1 Pb dyz 25 -0.414450 1 Pb dyy 27 -0.395389 1 Pb dzz 28 0.138877 1 Pb dxx 32 0.108786 1 Pb dyz 31 -0.060637 1 Pb dyy 63 0.058385 2 Br s 33 -0.057659 1 Pb dzz 6 -0.046873 1 Pb s Vector 20 Occ=1.000000D+00 E=-1.211396D+00 MO Center= -8.3D-01, 8.1D-10, 8.3D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.133667 1 Pb dxy 24 -1.103060 1 Pb dxz 29 0.177766 1 Pb dxy 30 -0.172967 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.194811D+00 MO Center= -8.4D-01, 8.3D-10, 8.6D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794610 1 Pb dyy 27 -0.794609 1 Pb dzz 31 0.117730 1 Pb dyy 33 -0.117730 1 Pb dzz 26 0.043501 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.194436D+00 MO Center= -8.3D-01, 4.4D-09, 4.5D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138430 1 Pb dxz 23 1.107695 1 Pb dxy 30 0.170151 1 Pb dxz 29 0.165557 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.190660D+00 MO Center= -8.2D-01, -8.0D-10, -8.2D-10, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.426190 1 Pb dyz 22 -0.398815 1 Pb dxx 27 0.215809 1 Pb dzz 32 0.210399 1 Pb dyz 25 0.176771 1 Pb dyy 6 -0.063815 1 Pb s 28 -0.053851 1 Pb dxx 33 0.039537 1 Pb dzz 63 -0.036856 2 Br s 31 0.033778 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.039747D+00 MO Center= 1.7D+00, -2.5D-08, -2.6D-08, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.594035 2 Br s 65 0.276891 2 Br s 64 0.266589 2 Br s 22 -0.130285 1 Pb dxx 6 0.116869 1 Pb s 73 -0.076245 2 Br px 3 -0.075412 1 Pb s 27 0.068385 1 Pb dzz 25 0.067506 1 Pb dyy 5 0.063168 1 Pb s Vector 25 Occ=1.000000D+00 E=-7.342669D-01 MO Center= -5.8D-01, 5.8D-08, 5.9D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.284925 1 Pb s 3 -0.696323 1 Pb s 5 0.511496 1 Pb s 2 0.434311 1 Pb s 4 -0.308432 1 Pb s 37 -0.208981 1 Pb dyy 39 -0.208965 1 Pb dzz 34 -0.201241 1 Pb dxx 1 -0.119183 1 Pb s 63 -0.117396 2 Br s Vector 26 Occ=1.000000D+00 E=-5.784847D-01 MO Center= 1.8D+00, -6.6D-09, -6.7D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.289964 2 Br py 75 -0.282135 2 Br pz 77 0.248927 2 Br py 78 -0.242206 2 Br pz 80 0.165296 2 Br py 81 -0.160833 2 Br pz 120 0.080551 2 Br fxxy 121 -0.078376 2 Br fxxz 71 -0.073160 2 Br py 72 0.071185 2 Br pz Vector 27 Occ=1.000000D+00 E=-5.750764D-01 MO Center= 1.8D+00, 1.7D-07, 1.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.300894 2 Br pz 74 0.292771 2 Br py 78 0.247497 2 Br pz 77 0.240814 2 Br py 81 0.167036 2 Br pz 80 0.162527 2 Br py 121 0.074693 2 Br fxxz 120 0.072676 2 Br fxxy 72 -0.068220 2 Br pz 71 -0.066378 2 Br py Vector 28 Occ=0.000000D+00 E=-4.080861D-01 MO Center= 1.0D+00, -2.5D-07, -2.6D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.372043 1 Pb s 16 -0.296893 1 Pb px 76 0.281970 2 Br px 73 0.273354 2 Br px 10 0.218088 1 Pb px 79 0.191615 2 Br px 3 -0.179501 1 Pb s 5 0.132400 1 Pb s 13 -0.121075 1 Pb px 70 -0.113866 2 Br px Vector 29 Occ=0.000000D+00 E=-2.841370D-01 MO Center= -8.0D-01, -1.7D-08, -1.8D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.487873 1 Pb py 18 -0.474703 1 Pb pz 11 -0.284163 1 Pb py 12 0.276492 1 Pb pz 20 0.188950 1 Pb py 21 -0.183850 1 Pb pz 14 0.158873 1 Pb py 15 -0.154584 1 Pb pz 74 -0.090928 2 Br py 75 0.088473 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.654049D-01 MO Center= -8.6D-01, -1.5D-07, -1.6D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.653767 1 Pb pz 17 0.636119 1 Pb py 12 -0.266196 1 Pb pz 11 -0.259010 1 Pb py 21 0.205691 1 Pb pz 20 0.200138 1 Pb py 15 0.177321 1 Pb pz 14 0.172534 1 Pb py 57 -0.162670 1 Pb fyyz 58 -0.161117 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.146300D-01 MO Center= -6.0D-01, -2.1D-07, -2.1D-07, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.055064 1 Pb s 16 0.715951 1 Pb px 19 0.439795 1 Pb px 10 -0.328002 1 Pb px 79 0.322896 2 Br px 34 -0.313157 1 Pb dxx 65 -0.309654 2 Br s 37 -0.211477 1 Pb dyy 39 -0.212531 1 Pb dzz 13 0.196149 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.384650D-01 MO Center= 1.1D-01, 5.1D-07, 5.2D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.372252 1 Pb s 66 -3.063942 2 Br s 39 -0.896784 1 Pb dzz 37 -0.889086 1 Pb dyy 5 -0.866348 1 Pb s 82 0.739148 2 Br px 106 0.673649 2 Br dyy 108 0.673240 2 Br dzz 34 -0.661766 1 Pb dxx 103 0.613193 2 Br dxx Vector 33 Occ=0.000000D+00 E=-8.147176D-02 MO Center= 3.1D+00, -2.3D-07, -2.3D-07, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.364455 1 Pb s 66 1.259394 2 Br s 82 1.023407 2 Br px 79 -0.688008 2 Br px 73 -0.662854 2 Br px 5 -0.587293 1 Pb s 39 -0.500993 1 Pb dzz 37 -0.494189 1 Pb dyy 119 0.338437 2 Br fxxx 70 -0.278305 2 Br px Vector 34 Occ=0.000000D+00 E=-7.670322D-02 MO Center= 1.9D+00, -3.1D-08, -3.2D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.955584 2 Br py 84 -0.929842 2 Br pz 80 -0.616609 2 Br py 81 0.599997 2 Br pz 74 -0.451498 2 Br py 75 0.439329 2 Br pz 17 -0.268523 1 Pb py 18 0.261283 1 Pb pz 125 0.239157 2 Br fyyy 127 0.239273 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.411199D-02 MO Center= 1.9D+00, 3.1D-07, 3.2D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.988076 2 Br pz 83 0.961457 2 Br py 81 -0.583496 2 Br pz 80 -0.567779 2 Br py 75 -0.343967 2 Br pz 74 -0.334707 2 Br py 36 0.287227 1 Pb dxz 35 0.279480 1 Pb dxy 126 0.190442 2 Br fyyz 128 0.191096 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-4.556493D-02 MO Center= -7.1D-01, 4.9D-07, 5.3D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.343856 1 Pb s 19 1.392268 1 Pb px 103 -0.852761 2 Br dxx 5 -0.784276 1 Pb s 38 -0.755955 1 Pb dyz 39 -0.690076 1 Pb dzz 37 -0.669374 1 Pb dyy 79 0.653797 2 Br px 65 -0.397111 2 Br s 66 0.317300 2 Br s Vector 37 Occ=0.000000D+00 E=-4.345272D-02 MO Center= -9.9D-01, -2.1D-06, -2.1D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.064985 1 Pb py 21 -1.036268 1 Pb pz 17 -0.745904 1 Pb py 18 0.725789 1 Pb pz 35 -0.590055 1 Pb dxy 36 0.574149 1 Pb dxz 83 -0.452499 2 Br py 84 0.440294 2 Br pz 104 0.339699 2 Br dxy 105 -0.330542 2 Br dxz Vector 38 Occ=0.000000D+00 E=-4.237070D-02 MO Center= -1.8D-01, 2.1D-06, 2.2D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.830814 1 Pb dyy 39 -0.830813 1 Pb dzz 106 0.321826 2 Br dyy 108 -0.321823 2 Br dzz 31 -0.178987 1 Pb dyy 33 0.178988 1 Pb dzz 25 -0.138048 1 Pb dyy 27 0.138048 1 Pb dzz 94 0.047725 2 Br dyy 96 -0.047725 2 Br dzz Vector 39 Occ=0.000000D+00 E=-3.933282D-02 MO Center= -6.0D-01, 2.4D-06, 2.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.391253 1 Pb dyz 19 0.972032 1 Pb px 107 0.591366 2 Br dyz 5 0.562464 1 Pb s 66 -0.401645 2 Br s 6 -0.381513 1 Pb s 82 0.379651 2 Br px 16 -0.376658 1 Pb px 34 0.367165 1 Pb dxx 103 -0.321783 2 Br dxx Vector 40 Occ=0.000000D+00 E=-3.709384D-02 MO Center= -7.4D-01, -2.9D-06, -3.0D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.792598 1 Pb dxz 35 0.771226 1 Pb dxy 21 -0.728110 1 Pb pz 20 -0.708487 1 Pb py 105 -0.427860 2 Br dxz 104 -0.416323 2 Br dxy 18 0.409549 1 Pb pz 17 0.398514 1 Pb py 24 -0.180278 1 Pb dxz 23 -0.175418 1 Pb dxy Vector 41 Occ=0.000000D+00 E=-2.952417D-03 MO Center= 6.2D-01, -1.8D-07, -1.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.876006 1 Pb py 20 -0.870286 1 Pb py 18 -0.852386 1 Pb pz 21 0.846822 1 Pb pz 35 -0.676818 1 Pb dxy 36 0.658570 1 Pb dxz 104 0.551374 2 Br dxy 105 -0.536502 2 Br dxz 83 0.409215 2 Br py 84 -0.398183 2 Br pz Vector 42 Occ=0.000000D+00 E= 5.424898D-03 MO Center= 2.4D-01, 1.8D-07, 1.8D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.075193 1 Pb pz 20 1.046199 1 Pb py 18 -0.934218 1 Pb pz 17 -0.909029 1 Pb py 36 0.603032 1 Pb dxz 35 0.586768 1 Pb dxy 84 -0.492628 2 Br pz 83 -0.479343 2 Br py 105 -0.409251 2 Br dxz 104 -0.398220 2 Br dxy Vector 43 Occ=0.000000D+00 E= 2.946213D-02 MO Center= 3.4D-01, -1.4D-07, -1.5D-07, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.547799 1 Pb s 65 -2.729501 2 Br s 5 -2.269651 1 Pb s 37 -2.127397 1 Pb dyy 39 -2.136282 1 Pb dzz 16 1.327758 1 Pb px 107 0.799384 2 Br dyz 108 0.653399 2 Br dzz 19 -0.633247 1 Pb px 106 0.631512 2 Br dyy Vector 44 Occ=0.000000D+00 E= 4.394143D-02 MO Center= 1.1D+00, 2.5D-08, 2.6D-08, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.760242 2 Br dyy 108 -0.760227 2 Br dzz 37 -0.621060 1 Pb dyy 39 0.621024 1 Pb dzz 31 0.126906 1 Pb dyy 33 -0.126909 1 Pb dzz 53 0.107743 1 Pb fxyy 55 -0.107747 1 Pb fxzz 94 0.092881 2 Br dyy 96 -0.092879 2 Br dzz Vector 45 Occ=0.000000D+00 E= 4.888269D-02 MO Center= 7.4D-01, 6.0D-08, 6.1D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.172574 1 Pb s 65 -1.776001 2 Br s 107 -1.287343 2 Br dyz 38 1.211305 1 Pb dyz 37 -0.802679 1 Pb dyy 39 -0.769537 1 Pb dzz 66 -0.689694 2 Br s 16 0.676990 1 Pb px 5 -0.664806 1 Pb s 106 0.588696 2 Br dyy Vector 46 Occ=0.000000D+00 E= 9.684020D-02 MO Center= 1.6D+00, 4.0D-09, 4.1D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.643714 1 Pb s 66 3.236736 2 Br s 5 -2.386751 1 Pb s 37 -2.074634 1 Pb dyy 39 -2.072283 1 Pb dzz 82 -1.761649 2 Br px 34 -1.532875 1 Pb dxx 106 -1.365254 2 Br dyy 108 -1.367566 2 Br dzz 16 -1.274347 1 Pb px Vector 47 Occ=0.000000D+00 E= 1.018854D-01 MO Center= 1.8D+00, -3.0D-06, -3.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.246524 1 Pb s 66 5.008117 2 Br s 65 3.462690 2 Br s 103 -3.107451 2 Br dxx 5 -2.912470 1 Pb s 37 -2.318541 1 Pb dyy 39 -2.315506 1 Pb dzz 34 -2.135025 1 Pb dxx 106 -1.946559 2 Br dyy 108 -1.948455 2 Br dzz Vector 48 Occ=0.000000D+00 E= 1.217059D-01 MO Center= 1.0D+00, 1.4D-06, 1.5D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.649681 1 Pb dxz 35 1.605119 1 Pb dxy 105 1.502435 2 Br dxz 104 1.461850 2 Br dxy 84 -0.738325 2 Br pz 75 0.734526 2 Br pz 83 -0.718380 2 Br py 74 0.714682 2 Br py 121 -0.580005 2 Br fxxz 120 -0.564336 2 Br fxxy Vector 49 Occ=0.000000D+00 E= 1.274741D-01 MO Center= 1.0D+00, -3.7D-08, -3.6D-08, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.551669 1 Pb dxy 36 -1.509753 1 Pb dxz 104 1.393000 2 Br dxy 105 -1.355370 2 Br dxz 74 0.824922 2 Br py 75 -0.802640 2 Br pz 83 -0.792429 2 Br py 84 0.771023 2 Br pz 80 0.706638 2 Br py 81 -0.687553 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.548526D-01 MO Center= 1.4D-01, 7.6D-07, 7.8D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.201952 1 Pb s 34 -5.044506 1 Pb dxx 5 -3.968298 1 Pb s 37 -2.663947 1 Pb dyy 39 -2.662321 1 Pb dzz 73 1.586831 2 Br px 103 1.542515 2 Br dxx 16 -1.314186 1 Pb px 119 -1.219240 2 Br fxxx 19 -1.163370 1 Pb px Vector 51 Occ=0.000000D+00 E= 1.789775D-01 MO Center= 1.5D+00, 1.4D-10, 1.5D-10, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.007824 2 Br pz 80 2.925928 2 Br py 75 2.181441 2 Br pz 74 2.122047 2 Br py 126 -1.564146 2 Br fyyz 128 -1.560855 2 Br fzzz 125 -1.518265 2 Br fyyy 127 -1.521838 2 Br fyzz 121 -1.477588 2 Br fxxz 120 -1.437357 2 Br fxxy Vector 52 Occ=0.000000D+00 E= 1.793298D-01 MO Center= 1.3D+00, 3.0D-08, 3.0D-08, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.927583 2 Br py 81 -2.847834 2 Br pz 74 2.109579 2 Br py 75 -2.052112 2 Br pz 125 -1.511323 2 Br fyyy 127 -1.508887 2 Br fyzz 126 1.467576 2 Br fyyz 128 1.470221 2 Br fzzz 120 -1.433985 2 Br fxxy 121 1.394922 2 Br fxxz Vector 53 Occ=0.000000D+00 E= 2.617264D-01 MO Center= 2.7D-01, -2.7D-07, -2.8D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 7.437963 2 Br px 6 -5.980549 1 Pb s 34 5.183488 1 Pb dxx 5 4.027392 1 Pb s 103 -3.943659 2 Br dxx 16 2.757190 1 Pb px 37 2.570165 1 Pb dyy 39 2.568526 1 Pb dzz 122 -2.200247 2 Br fxyy 73 2.189059 2 Br px Vector 54 Occ=0.000000D+00 E= 3.216195D-01 MO Center= -8.9D-01, 1.7D-07, 1.8D-07, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.380505 1 Pb pz 17 3.289194 1 Pb py 52 -1.749196 1 Pb fxxz 51 -1.701947 1 Pb fxxy 59 -1.529900 1 Pb fzzz 56 -1.491807 1 Pb fyyy 57 -1.415218 1 Pb fyyz 58 -1.367299 1 Pb fyzz 21 -1.285220 1 Pb pz 20 -1.250507 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.487150D-01 MO Center= -7.3D-01, 2.0D-08, 2.0D-08, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.086448 1 Pb py 18 -3.003074 1 Pb pz 51 -1.745210 1 Pb fxxy 52 1.698069 1 Pb fxxz 58 -1.379635 1 Pb fyzz 57 1.353162 1 Pb fyyz 56 -1.251887 1 Pb fyyy 59 1.214471 1 Pb fzzz 20 -1.153915 1 Pb py 21 1.122743 1 Pb pz Vector 56 Occ=0.000000D+00 E= 3.628086D-01 MO Center= 2.7D-01, 4.2D-07, 4.3D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.779315 1 Pb px 79 8.077275 2 Br px 65 -5.528486 2 Br s 34 4.590308 1 Pb dxx 103 -3.303848 2 Br dxx 50 -2.083455 1 Pb fxxx 5 1.888092 1 Pb s 122 -1.729855 2 Br fxyy 124 -1.728287 2 Br fxzz 53 -1.522474 1 Pb fxyy Vector 57 Occ=0.000000D+00 E= 3.883320D-01 MO Center= 1.2D+00, 4.0D-08, 4.1D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.561254 2 Br dxy 105 -1.519138 2 Br dxz 17 1.374741 1 Pb py 18 -1.337639 1 Pb pz 98 -1.191767 2 Br dxy 99 1.159620 2 Br dxz 58 -0.862105 1 Pb fyzz 57 0.853333 1 Pb fyyz 56 -0.690520 1 Pb fyyy 120 0.674030 2 Br fxxy Vector 58 Occ=0.000000D+00 E= 3.905996D-01 MO Center= 1.4D+00, 1.5D-07, 1.6D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.581004 2 Br dxz 104 1.538355 2 Br dxy 99 -1.283428 2 Br dxz 98 -1.248805 2 Br dxy 18 0.778793 1 Pb pz 17 0.757799 1 Pb py 121 0.697029 2 Br fxxz 120 0.678225 2 Br fxxy 59 -0.524269 1 Pb fzzz 56 -0.513678 1 Pb fyyy Vector 59 Occ=0.000000D+00 E= 4.368793D-01 MO Center= -7.2D-02, 5.8D-09, 5.9D-09, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.964470 1 Pb fxyz 123 -1.796569 2 Br fxyz 16 1.457018 1 Pb px 65 -0.972821 2 Br s 79 0.854429 2 Br px 34 0.848391 1 Pb dxx 103 -0.600536 2 Br dxx 6 -0.552716 1 Pb s 44 0.456750 1 Pb fxyz 53 -0.450831 1 Pb fxyy Vector 60 Occ=0.000000D+00 E= 4.383892D-01 MO Center= -8.8D-02, -2.3D-08, -2.4D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.497425 1 Pb fxyy 55 -1.497442 1 Pb fxzz 122 -0.927465 2 Br fxyy 124 0.927470 2 Br fxzz 43 0.230727 1 Pb fxyy 45 -0.230730 1 Pb fxzz 112 0.152976 2 Br fxyy 114 -0.152970 2 Br fxzz 54 0.082030 1 Pb fxyz 100 -0.078943 2 Br dyy Vector 61 Occ=0.000000D+00 E= 4.472427D-01 MO Center= 1.9D+00, -1.7D-08, -1.7D-08, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.151069 2 Br dyy 102 -1.151069 2 Br dzz 106 -0.937968 2 Br dyy 108 0.937966 2 Br dzz 122 -0.224864 2 Br fxyy 124 0.224850 2 Br fxzz 88 -0.161005 2 Br dyy 90 0.161005 2 Br dzz 37 0.080572 1 Pb dyy 39 -0.080602 1 Pb dzz Vector 62 Occ=0.000000D+00 E= 4.475146D-01 MO Center= 1.9D+00, -1.5D-08, -1.6D-08, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.293790 2 Br dyz 107 -1.878226 2 Br dyz 6 0.544472 1 Pb s 123 -0.514777 2 Br fxyz 89 -0.319903 2 Br dyz 5 -0.229229 1 Pb s 54 0.229926 1 Pb fxyz 38 0.156564 1 Pb dyz 37 -0.143489 1 Pb dyy 65 0.140953 2 Br s Vector 63 Occ=0.000000D+00 E= 4.737744D-01 MO Center= -7.5D-01, 2.0D-08, 2.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.464302 1 Pb fyyz 58 -1.339091 1 Pb fyzz 59 -0.642364 1 Pb fzzz 56 0.604676 1 Pb fyyy 126 0.269811 2 Br fyyz 17 -0.258645 1 Pb py 18 0.251990 1 Pb pz 127 -0.247015 2 Br fyzz 47 0.217794 1 Pb fyyz 48 -0.198231 1 Pb fyzz Vector 64 Occ=0.000000D+00 E= 4.738316D-01 MO Center= -7.5D-01, 1.7D-08, 1.7D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.683812 1 Pb fyzz 57 1.563813 1 Pb fyyz 56 -0.429063 1 Pb fyyy 59 -0.385662 1 Pb fzzz 127 0.303148 2 Br fyzz 126 0.281123 2 Br fyyz 48 0.268129 1 Pb fyzz 47 0.249783 1 Pb fyyz 18 -0.197688 1 Pb pz 17 -0.192777 1 Pb py Vector 65 Occ=0.000000D+00 E= 4.830935D-01 MO Center= 1.2D+00, -2.6D-09, -2.6D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.863156 1 Pb px 6 5.083505 1 Pb s 65 -4.214738 2 Br s 79 2.524542 2 Br px 103 -2.458640 2 Br dxx 73 -2.237035 2 Br px 97 1.880429 2 Br dxx 55 -1.829652 1 Pb fxzz 53 -1.819287 1 Pb fxyy 5 -1.467955 1 Pb s Vector 66 Occ=0.000000D+00 E= 5.384519D-01 MO Center= 1.0D+00, -3.8D-09, -3.9D-09, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.213426 2 Br dxy 99 -1.180669 2 Br dxz 120 1.174377 2 Br fxxy 121 -1.142674 2 Br fxxz 74 -1.078893 2 Br py 75 1.049767 2 Br pz 104 -0.975119 2 Br dxy 105 0.948796 2 Br dxz 51 0.669348 1 Pb fxxy 52 -0.651280 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.481649D-01 MO Center= 9.9D-01, -1.5D-07, -1.5D-07, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.224988 2 Br fxxz 120 1.191920 2 Br fxxy 99 1.163242 2 Br dxz 98 1.131841 2 Br dxy 75 -1.026218 2 Br pz 74 -0.998517 2 Br py 105 -0.951552 2 Br dxz 104 -0.925866 2 Br dxy 52 0.653570 1 Pb fxxz 51 0.635927 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.157996D-01 MO Center= 1.8D+00, 6.5D-08, 6.7D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.011615 2 Br fyyz 127 -1.686378 2 Br fyzz 128 -0.640078 2 Br fzzz 125 0.527690 2 Br fyyy 57 -0.264300 1 Pb fyyz 116 -0.261255 2 Br fyyz 58 0.215448 1 Pb fyzz 117 0.215492 2 Br fyzz 59 0.110829 1 Pb fzzz 118 0.099149 2 Br fzzz Vector 69 Occ=0.000000D+00 E= 6.158013D-01 MO Center= 1.8D+00, 6.5D-08, 6.7D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.966571 2 Br fyzz 126 1.635345 2 Br fyyz 125 -0.685014 2 Br fyyy 128 -0.578613 2 Br fzzz 58 -0.299931 1 Pb fyzz 117 -0.278813 2 Br fyzz 57 -0.255778 1 Pb fyyz 116 -0.235392 2 Br fyyz 115 0.081575 2 Br fyyy 56 0.075723 1 Pb fyyy Vector 70 Occ=0.000000D+00 E= 6.714387D-01 MO Center= 1.1D+00, -7.6D-08, -7.8D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.707808 1 Pb s 5 -4.174776 1 Pb s 123 -3.588350 2 Br fxyz 65 -3.373058 2 Br s 34 -2.427667 1 Pb dxx 37 -2.331106 1 Pb dyy 39 -2.339332 1 Pb dzz 54 -1.823674 1 Pb fxyz 16 -1.130497 1 Pb px 73 -1.129188 2 Br px Vector 71 Occ=0.000000D+00 E= 6.734487D-01 MO Center= 1.2D+00, 2.6D-08, 2.7D-08, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.956304 2 Br fxyy 124 -1.956437 2 Br fxzz 53 1.013515 1 Pb fxyy 55 -1.013761 1 Pb fxzz 43 0.228754 1 Pb fxyy 45 -0.228817 1 Pb fxzz 112 -0.224815 2 Br fxyy 114 0.224687 2 Br fxzz 106 -0.191204 2 Br dyy 108 0.190858 2 Br dzz Vector 72 Occ=0.000000D+00 E= 6.829699D-01 MO Center= 5.2D-01, -2.6D-07, -2.7D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 16.586021 1 Pb s 65 -9.015090 2 Br s 5 -7.859627 1 Pb s 37 -4.497414 1 Pb dyy 39 -4.491805 1 Pb dzz 34 -4.114742 1 Pb dxx 64 2.811160 2 Br s 73 -2.384809 2 Br px 97 2.370377 2 Br dxx 66 -2.249767 2 Br s Vector 73 Occ=0.000000D+00 E= 7.077543D-01 MO Center= 1.6D+00, -1.9D-07, -1.9D-07, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 40.474569 1 Pb s 65 20.512884 2 Br s 5 -17.364462 1 Pb s 37 -10.154270 1 Pb dyy 39 -10.155042 1 Pb dzz 34 -8.770546 1 Pb dxx 64 -6.534975 2 Br s 97 -5.882138 2 Br dxx 103 -5.283716 2 Br dxx 100 -5.189957 2 Br dyy Vector 74 Occ=0.000000D+00 E= 7.445072D-01 MO Center= -2.9D-01, -9.7D-08, -1.0D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 48.971766 1 Pb s 5 -22.501225 1 Pb s 34 -15.165509 1 Pb dxx 37 -12.523280 1 Pb dyy 39 -12.527129 1 Pb dzz 73 5.132193 2 Br px 16 -3.328533 1 Pb px 31 -3.097933 1 Pb dyy 33 -3.090182 1 Pb dzz 119 -2.830123 2 Br fxxx Vector 75 Occ=0.000000D+00 E= 7.682282D-01 MO Center= 4.2D-01, -5.7D-06, -5.9D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.703364 2 Br pz 74 5.549152 2 Br py 121 -3.367785 2 Br fxxz 120 -3.276726 2 Br fxxy 72 3.014844 2 Br pz 71 2.933327 2 Br py 126 -2.640207 2 Br fyyz 128 -2.631365 2 Br fzzz 125 -2.559969 2 Br fyyy 127 -2.569556 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.699007D-01 MO Center= -2.9D-01, 6.6D-06, 6.7D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.129863 1 Pb s 65 -9.535243 2 Br s 5 -8.887833 1 Pb s 37 -5.245395 1 Pb dyy 39 -5.245521 1 Pb dzz 16 4.149861 1 Pb px 79 3.328521 2 Br px 64 2.276198 2 Br s 53 -2.183152 1 Pb fxyy 55 -2.187288 1 Pb fxzz Vector 77 Occ=0.000000D+00 E= 7.729862D-01 MO Center= 5.1D-01, 3.9D-08, 4.1D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.777867 2 Br py 75 -5.621655 2 Br pz 120 -3.406053 2 Br fxxy 121 3.313964 2 Br fxxz 71 3.051598 2 Br py 72 -2.969094 2 Br pz 125 -2.696754 2 Br fyyy 127 -2.687341 2 Br fyzz 126 2.613882 2 Br fyyz 128 2.624113 2 Br fzzz Vector 78 Occ=0.000000D+00 E= 7.872946D-01 MO Center= -8.8D-01, -2.6D-08, -2.6D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.497595 1 Pb dyy 33 -1.497598 1 Pb dzz 37 -0.857325 1 Pb dyy 39 0.857317 1 Pb dzz 25 -0.713129 1 Pb dyy 27 0.713129 1 Pb dzz 106 0.149295 2 Br dyy 108 -0.149292 2 Br dzz 53 -0.102274 1 Pb fxyy 55 0.102281 1 Pb fxzz Vector 79 Occ=0.000000D+00 E= 7.910661D-01 MO Center= -8.8D-01, -3.9D-08, -4.0D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.103314 1 Pb s 5 -3.130495 1 Pb s 32 -2.980332 1 Pb dyz 34 -2.024878 1 Pb dxx 37 -1.877802 1 Pb dyy 39 -1.830608 1 Pb dzz 38 1.723950 1 Pb dyz 26 1.414241 1 Pb dyz 33 -0.510369 1 Pb dzz 28 -0.433300 1 Pb dxx Vector 80 Occ=0.000000D+00 E= 8.083832D-01 MO Center= 7.7D-01, 1.1D-08, 1.1D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.193999 2 Br py 75 -5.055215 2 Br pz 125 -3.052617 2 Br fyyy 127 -3.041198 2 Br fyzz 126 2.958966 2 Br fyyz 128 2.971369 2 Br fzzz 80 2.841580 2 Br py 81 -2.765642 2 Br pz 71 2.746584 2 Br py 72 -2.673195 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.087759D-01 MO Center= 8.4D-01, -1.3D-07, -1.4D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.322170 2 Br pz 74 5.179896 2 Br py 126 -3.118419 2 Br fyyz 128 -3.107058 2 Br fzzz 125 -3.023687 2 Br fyyy 127 -3.036008 2 Br fyzz 81 2.872609 2 Br pz 72 2.813383 2 Br pz 80 2.795827 2 Br py 71 2.738175 2 Br py Vector 82 Occ=0.000000D+00 E= 8.723712D-01 MO Center= 1.5D+00, -7.2D-08, -7.4D-08, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 10.049476 2 Br px 73 8.089399 2 Br px 6 -7.236984 1 Pb s 122 -6.687581 2 Br fxyy 124 -6.689217 2 Br fxzz 34 5.548958 1 Pb dxx 16 5.300466 1 Pb px 5 4.945831 1 Pb s 103 -4.812594 2 Br dxx 70 4.302157 2 Br px Vector 83 Occ=0.000000D+00 E= 9.156208D-01 MO Center= 6.5D-01, -2.7D-08, -2.7D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.302893 2 Br fxxy 121 -2.240725 2 Br fxxz 29 -1.549864 1 Pb dxy 30 1.508025 1 Pb dxz 74 -1.427937 2 Br py 75 1.389388 2 Br pz 71 -0.743312 2 Br py 23 0.727280 1 Pb dxy 72 0.723246 2 Br pz 24 -0.707647 1 Pb dxz Vector 84 Occ=0.000000D+00 E= 9.273669D-01 MO Center= 6.2D-01, 1.6D-07, 1.7D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.315093 2 Br fxxz 120 2.252597 2 Br fxxy 30 -1.557487 1 Pb dxz 29 -1.515442 1 Pb dxy 75 -1.513143 2 Br pz 74 -1.472297 2 Br py 72 -0.789324 2 Br pz 71 -0.768017 2 Br py 24 0.733508 1 Pb dxz 23 0.713706 1 Pb dxy Vector 85 Occ=0.000000D+00 E= 1.210144D+00 MO Center= 4.8D-01, -4.7D-08, -4.9D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.206393 1 Pb s 65 -8.971306 2 Br s 5 -7.141743 1 Pb s 16 5.015238 1 Pb px 73 -4.775949 2 Br px 37 -3.904095 1 Pb dyy 39 -3.904406 1 Pb dzz 119 3.001532 2 Br fxxx 34 -2.825987 1 Pb dxx 53 -2.795523 1 Pb fxyy Vector 86 Occ=0.000000D+00 E= 1.334281D+00 MO Center= -8.2D-01, -6.3D-08, -6.5D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.108408 1 Pb pz 14 3.997622 1 Pb py 52 -3.472880 1 Pb fxxz 51 -3.379232 1 Pb fxxy 59 -3.374118 1 Pb fzzz 57 -3.349374 1 Pb fyyz 56 -3.283831 1 Pb fyyy 58 -3.256968 1 Pb fyzz 18 2.804891 1 Pb pz 17 2.729259 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.341329D+00 MO Center= -8.2D-01, 1.3D-09, 1.2D-09, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.048716 1 Pb py 15 -3.939542 1 Pb pz 51 -3.462789 1 Pb fxxy 58 -3.406438 1 Pb fyzz 52 3.369413 1 Pb fxxz 56 -3.384698 1 Pb fyyy 57 3.316416 1 Pb fyyz 59 3.292814 1 Pb fzzz 17 2.887942 1 Pb py 18 -2.810064 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.374947D+00 MO Center= 1.6D+00, -1.5D-07, -1.5D-07, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 55.824955 2 Br s 97 -17.005663 2 Br dxx 64 -16.856507 2 Br s 6 16.590483 1 Pb s 100 -16.405626 2 Br dyy 102 -16.405517 2 Br dzz 103 -7.988716 2 Br dxx 106 -7.202489 2 Br dyy 108 -7.202453 2 Br dzz 5 -5.740893 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.513048D+00 MO Center= 2.7D-01, -7.9D-08, -8.1D-08, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.537243 2 Br s 64 -7.295466 2 Br s 100 -6.829441 2 Br dyy 102 -6.829589 2 Br dzz 97 -6.440135 2 Br dxx 50 -4.831105 1 Pb fxxx 16 4.753986 1 Pb px 13 4.506623 1 Pb px 53 -4.384568 1 Pb fxyy 55 -4.383491 1 Pb fxzz Vector 90 Occ=0.000000D+00 E= 1.788890D+00 MO Center= 1.5D+00, -6.1D-08, -6.2D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.307563 2 Br fxyy 114 -1.310833 2 Br fxzz 94 -1.125777 2 Br dyy 96 1.126146 2 Br dzz 100 1.085250 2 Br dyy 102 -1.080406 2 Br dzz 122 -0.790886 2 Br fxyy 124 0.790244 2 Br fxzz 43 -0.673225 1 Pb fxyy 45 0.671974 1 Pb fxzz Vector 91 Occ=0.000000D+00 E= 1.788930D+00 MO Center= 1.5D+00, -4.4D-08, -4.6D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 2.635725 2 Br fxyz 95 -2.241830 2 Br dyz 101 2.156217 2 Br dyz 6 -1.686795 1 Pb s 123 -1.591521 2 Br fxyz 44 -1.361378 1 Pb fxyz 107 -0.900540 2 Br dyz 89 0.653506 2 Br dyz 54 0.590529 1 Pb fxyz 5 0.579857 1 Pb s Vector 92 Occ=0.000000D+00 E= 1.810518D+00 MO Center= 1.4D+00, -3.3D-07, -3.4D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.283459 1 Pb s 113 -3.718177 2 Br fxyz 123 2.364333 2 Br fxyz 44 1.987582 1 Pb fxyz 95 -1.587385 2 Br dyz 101 1.533997 2 Br dyz 5 -1.425501 1 Pb s 34 -1.126401 1 Pb dxx 37 -1.054970 1 Pb dyy 39 -1.051153 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.810685D+00 MO Center= 1.4D+00, -2.9D-07, -3.0D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.876933 2 Br fxyy 114 -1.878317 2 Br fxzz 122 -1.194850 2 Br fxyy 124 1.194368 2 Br fxzz 43 -0.995075 1 Pb fxyy 45 0.994702 1 Pb fxzz 94 0.786967 2 Br dyy 96 -0.786706 2 Br dzz 100 -0.759512 2 Br dyy 102 0.761432 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.827382D+00 MO Center= 1.3D+00, 3.7D-07, 3.8D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.002929 2 Br fyyz 117 -1.841717 2 Br fyzz 126 -1.516487 2 Br fyyz 127 1.417482 2 Br fyzz 47 0.930347 1 Pb fyyz 48 -0.866137 1 Pb fyzz 118 -0.821737 2 Br fzzz 115 0.771798 2 Br fyyy 92 -0.515513 2 Br dxy 98 0.507766 2 Br dxy Vector 95 Occ=0.000000D+00 E= 1.827571D+00 MO Center= 1.3D+00, 3.8D-07, 3.9D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.252034 2 Br fyzz 116 2.087518 2 Br fyyz 127 -1.374788 2 Br fyzz 126 -1.266351 2 Br fyyz 48 0.866073 1 Pb fyzz 47 0.798503 1 Pb fyyz 115 -0.692560 2 Br fyyy 118 -0.636433 2 Br fzzz 125 0.533032 2 Br fyyy 128 0.498513 2 Br fzzz Vector 96 Occ=0.000000D+00 E= 1.830974D+00 MO Center= 1.5D+00, -6.5D-08, -6.7D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.743107 2 Br dxy 98 -1.726193 2 Br dxy 93 -1.695614 2 Br dxz 99 1.679162 2 Br dxz 74 1.572180 2 Br py 75 -1.529252 2 Br pz 116 1.093505 2 Br fyyz 117 -1.050016 2 Br fyzz 104 0.948096 2 Br dxy 105 -0.922265 2 Br dxz Vector 97 Occ=0.000000D+00 E= 1.835492D+00 MO Center= 1.5D+00, -2.2D-07, -2.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.825626 2 Br dxz 99 -1.812373 2 Br dxz 92 1.776108 2 Br dxy 98 -1.763214 2 Br dxy 75 1.594450 2 Br pz 74 1.551255 2 Br py 105 0.986135 2 Br dxz 104 0.959386 2 Br dxy 72 0.910573 2 Br pz 71 0.885904 2 Br py Vector 98 Occ=0.000000D+00 E= 1.865695D+00 MO Center= -2.5D-01, 4.5D-08, 4.5D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.699563 1 Pb fyyz 48 -1.631376 1 Pb fyzz 116 -1.146745 2 Br fyyz 117 1.099776 2 Br fyzz 57 -0.904379 1 Pb fyyz 58 0.866064 1 Pb fyzz 126 0.835506 2 Br fyyz 127 -0.802508 2 Br fyzz 49 -0.535288 1 Pb fzzz 46 0.512881 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865701D+00 MO Center= -2.5D-01, 3.7D-08, 3.9D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.654171 1 Pb fyzz 47 1.586615 1 Pb fyyz 117 -1.185975 2 Br fyzz 116 -1.138501 2 Br fyyz 58 -1.011591 1 Pb fyzz 57 -0.971854 1 Pb fyyz 127 0.774473 2 Br fyzz 126 0.742289 2 Br fyyz 46 -0.580202 1 Pb fyyy 49 -0.557208 1 Pb fzzz Vector 100 Occ=0.000000D+00 E= 1.881105D+00 MO Center= 2.8D-01, 1.4D-07, 1.4D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.001025 1 Pb s 5 -27.423965 1 Pb s 34 -20.946645 1 Pb dxx 37 -19.684886 1 Pb dyy 39 -19.686359 1 Pb dzz 65 -11.839313 2 Br s 31 -8.196608 1 Pb dyy 33 -8.196130 1 Pb dzz 4 -8.053798 1 Pb s 28 -7.924586 1 Pb dxx Vector 101 Occ=0.000000D+00 E= 1.911436D+00 MO Center= 1.7D+00, -1.9D-07, -2.0D-07, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.447124 2 Br fxxy 121 -2.381046 2 Br fxxz 110 -2.011413 2 Br fxxy 111 1.957103 2 Br fxxz 74 -1.811862 2 Br py 75 1.762933 2 Br pz 115 1.121225 2 Br fyyy 117 1.107955 2 Br fyzz 118 -1.091333 2 Br fzzz 116 -1.076883 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.914585D+00 MO Center= 1.8D+00, -1.9D-07, -2.0D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.476955 2 Br fxxz 120 2.410075 2 Br fxxy 111 -2.082880 2 Br fxxz 110 -2.026638 2 Br fxxy 75 -1.727206 2 Br pz 74 -1.680574 2 Br py 116 1.113787 2 Br fyyz 118 1.100451 2 Br fzzz 117 1.084814 2 Br fyzz 115 1.070372 2 Br fyyy Vector 103 Occ=0.000000D+00 E= 1.917319D+00 MO Center= 5.4D-02, 2.4D-07, 2.5D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.777353 1 Pb fxyy 45 -1.777360 1 Pb fxzz 112 1.700472 2 Br fxyy 114 -1.700427 2 Br fxzz 122 -1.381217 2 Br fxyy 124 1.381233 2 Br fxzz 53 -1.198789 1 Pb fxyy 55 1.198752 1 Pb fxzz 37 -0.103138 1 Pb dyy 39 0.103591 1 Pb dzz Vector 104 Occ=0.000000D+00 E= 1.917703D+00 MO Center= 4.4D-02, 3.5D-07, 3.5D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.627802 1 Pb s 5 -4.314489 1 Pb s 44 -3.533950 1 Pb fxyz 113 -3.355113 2 Br fxyz 34 -3.182711 1 Pb dxx 37 -3.097755 1 Pb dyy 39 -3.092205 1 Pb dzz 123 2.727074 2 Br fxyz 54 2.380178 1 Pb fxyz 65 -1.799193 2 Br s Vector 105 Occ=0.000000D+00 E= 2.019787D+00 MO Center= -3.0D-01, -1.7D-08, -1.7D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.745817 1 Pb fxxy 42 -1.698684 1 Pb fxxz 51 -1.623800 1 Pb fxxy 120 1.614090 2 Br fxxy 52 1.579962 1 Pb fxxz 121 -1.570520 2 Br fxxz 110 -1.028041 2 Br fxxy 111 1.000279 2 Br fxxz 98 -0.780783 2 Br dxy 99 0.759704 2 Br dxz Vector 106 Occ=0.000000D+00 E= 2.029234D+00 MO Center= -3.6D-01, -2.7D-08, -2.8D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.781220 1 Pb fxxz 41 1.733132 1 Pb fxxy 121 1.666955 2 Br fxxz 52 -1.633714 1 Pb fxxz 120 1.621945 2 Br fxxy 51 -1.589608 1 Pb fxxy 75 -0.887103 2 Br pz 74 -0.863130 2 Br py 111 -0.791606 2 Br fxxz 99 -0.777091 2 Br dxz Vector 107 Occ=0.000000D+00 E= 2.046292D+00 MO Center= -4.1D-02, -2.9D-08, -3.0D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.879140 1 Pb s 5 -25.747085 1 Pb s 37 -19.353544 1 Pb dyy 39 -19.354266 1 Pb dzz 34 -17.930148 1 Pb dxx 28 -8.604860 1 Pb dxx 4 -8.346478 1 Pb s 31 -8.195240 1 Pb dyy 33 -8.194900 1 Pb dzz 65 -7.643451 2 Br s Vector 108 Occ=0.000000D+00 E= 2.104859D+00 MO Center= 1.5D+00, -2.6D-07, -2.7D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.475882 1 Pb s 73 11.553984 2 Br px 70 6.623776 2 Br px 122 -6.607897 2 Br fxyy 124 -6.608339 2 Br fxzz 79 6.204829 2 Br px 5 -5.825389 1 Pb s 65 -5.673263 2 Br s 109 -4.860720 2 Br fxxx 76 -4.064149 2 Br px Vector 109 Occ=0.000000D+00 E= 2.121076D+00 MO Center= 1.9D+00, -3.3D-09, -3.4D-09, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.412960 2 Br py 75 -18.883825 2 Br pz 71 11.106748 2 Br py 72 -10.804013 2 Br pz 77 -6.455458 2 Br py 78 6.279503 2 Br pz 125 -6.223845 2 Br fyyy 127 -6.221876 2 Br fyzz 126 6.052145 2 Br fyyz 128 6.054250 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.122080D+00 MO Center= 1.9D+00, 5.5D-07, 5.6D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.401231 2 Br pz 74 18.872422 2 Br py 72 11.100198 2 Br pz 71 10.797645 2 Br py 78 -6.451739 2 Br pz 77 -6.275887 2 Br py 126 -6.224167 2 Br fyyz 128 -6.222705 2 Br fzzz 125 -6.053047 2 Br fyyy 127 -6.054667 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.194185D+00 MO Center= 6.2D-01, 4.0D-08, 4.1D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.043368 2 Br px 6 -13.337541 1 Pb s 70 12.563358 2 Br px 76 -7.233463 2 Br px 119 -6.918168 2 Br fxxx 112 -6.845081 2 Br fxyy 114 -6.844723 2 Br fxzz 122 -6.728064 2 Br fxyy 124 -6.728417 2 Br fxzz 109 -6.000152 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.268958D+00 MO Center= 1.2D+00, -1.5D-07, -1.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.409765 1 Pb s 65 -19.070804 2 Br s 73 -13.157803 2 Br px 5 -10.188045 1 Pb s 70 -7.496824 2 Br px 119 6.338182 2 Br fxxx 37 -6.009501 1 Pb dyy 39 -6.009667 1 Pb dzz 100 5.958804 2 Br dyy 102 5.959033 2 Br dzz Vector 113 Occ=0.000000D+00 E= 3.877246D+00 MO Center= -8.3D-01, 1.7D-08, 1.7D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.997737 1 Pb pz 14 5.836377 1 Pb py 52 -3.235853 1 Pb fxxz 57 -3.214020 1 Pb fyyz 59 -3.224400 1 Pb fzzz 51 -3.148797 1 Pb fxxy 56 -3.137945 1 Pb fyyy 58 -3.126677 1 Pb fyzz 47 -2.494704 1 Pb fyyz 42 -2.477394 1 Pb fxxz Vector 114 Occ=0.000000D+00 E= 3.878994D+00 MO Center= -8.3D-01, 4.2D-10, 4.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.036358 1 Pb py 15 -5.873952 1 Pb pz 51 -3.261520 1 Pb fxxy 56 -3.253441 1 Pb fyyy 58 -3.264356 1 Pb fyzz 52 3.173771 1 Pb fxxz 57 3.177450 1 Pb fyyz 59 3.165601 1 Pb fzzz 41 -2.490506 1 Pb fxxy 46 -2.495384 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.921252D+00 MO Center= -5.1D-01, -2.0D-08, -2.1D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 10.915324 2 Br px 13 -8.260509 1 Pb px 70 5.763101 2 Br px 50 4.871072 1 Pb fxxx 53 4.779020 1 Pb fxyy 55 4.778664 1 Pb fxzz 112 -4.121564 2 Br fxyy 114 -4.121483 2 Br fxzz 109 -3.958350 2 Br fxxx 16 -3.803480 1 Pb px Vector 116 Occ=0.000000D+00 E= 4.268535D+00 MO Center= 1.9D+00, 2.6D-09, 2.8D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.417356 2 Br py 75 -26.673430 2 Br pz 71 14.645392 2 Br py 72 -14.248012 2 Br pz 110 -9.909276 2 Br fxxy 115 -9.933730 2 Br fyyy 117 -9.933173 2 Br fyzz 111 9.640403 2 Br fxxz 116 9.663600 2 Br fyyz 118 9.664210 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.270504D+00 MO Center= 1.9D+00, 8.0D-07, 8.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.409632 2 Br pz 74 26.665903 2 Br py 72 14.641058 2 Br pz 71 14.243790 2 Br py 111 -9.908101 2 Br fxxz 116 -9.931927 2 Br fyyz 118 -9.931298 2 Br fzzz 110 -9.639257 2 Br fxxy 115 -9.661808 2 Br fyyy 117 -9.662485 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.300017D+00 MO Center= 1.3D+00, -1.9D-06, -1.9D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 29.939457 2 Br px 70 16.024256 2 Br px 109 -10.900721 2 Br fxxx 112 -10.726088 2 Br fxyy 114 -10.726154 2 Br fxzz 6 -8.855276 1 Pb s 122 -7.900097 2 Br fxyy 124 -7.899977 2 Br fxzz 119 -7.322144 2 Br fxxx 76 -7.014770 2 Br px Vector 119 Occ=0.000000D+00 E= 4.334001D+00 MO Center= 2.1D+00, 1.1D-06, 1.1D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.897761 2 Br px 70 13.915520 2 Br px 109 -9.141500 2 Br fxxx 112 -9.172116 2 Br fxyy 114 -9.172148 2 Br fxzz 119 -7.331111 2 Br fxxx 122 -6.913001 2 Br fxyy 124 -6.912951 2 Br fxzz 76 -6.264726 2 Br px 62 -5.287561 2 Br s Vector 120 Occ=0.000000D+00 E= 5.024739D+00 MO Center= -7.8D-01, -2.2D-10, -2.3D-10, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 86.225312 1 Pb s 4 -29.735433 1 Pb s 37 -20.557694 1 Pb dyy 39 -20.558002 1 Pb dzz 34 -20.059981 1 Pb dxx 5 -18.079060 1 Pb s 3 13.404577 1 Pb s 28 -11.665998 1 Pb dxx 31 -11.677121 1 Pb dyy 33 -11.676786 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.197751D+00 MO Center= 1.9D+00, -4.0D-09, -4.1D-09, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 47.149976 2 Br s 65 41.109102 2 Br s 62 36.665822 2 Br s 64 -20.957098 2 Br s 97 -18.996889 2 Br dxx 100 -18.417955 2 Br dyy 102 -18.417935 2 Br dzz 94 -13.451179 2 Br dyy 96 -13.451191 2 Br dzz 91 -13.221521 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.520630D+01 MO Center= -8.3D-01, 1.0D-10, 1.1D-10, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 45.075126 1 Pb s 6 -39.943535 1 Pb s 5 30.093143 1 Pb s 3 -19.307039 1 Pb s 22 -16.284469 1 Pb dxx 25 -16.276368 1 Pb dyy 27 -16.276355 1 Pb dzz 37 9.494300 1 Pb dyy 39 9.494335 1 Pb dzz 34 9.284919 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901922D+01 MO Center= -8.4D-01, -8.9D-13, -9.1D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.180718 1 Pb py 15 -1.148842 1 Pb pz 8 -1.031074 1 Pb py 9 1.003238 1 Pb pz 41 -0.705933 1 Pb fxxy 46 -0.705905 1 Pb fyyy 48 -0.705812 1 Pb fyzz 42 0.686874 1 Pb fxxz 47 0.686749 1 Pb fyyz 49 0.686850 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902449D+01 MO Center= -8.4D-01, 4.7D-12, 4.9D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.179678 1 Pb pz 14 1.147829 1 Pb py 9 -1.031088 1 Pb pz 8 -1.003252 1 Pb py 42 -0.705635 1 Pb fxxz 47 -0.705707 1 Pb fyyz 49 -0.705617 1 Pb fzzz 41 -0.686585 1 Pb fxxy 46 -0.686565 1 Pb fyyy 48 -0.686662 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.905909D+01 MO Center= -8.4D-01, -2.3D-12, -2.4D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.750690 1 Pb px 6 -1.562353 1 Pb s 7 -1.440322 1 Pb px 40 -1.030119 1 Pb fxxx 43 -1.028242 1 Pb fxyy 45 -1.028245 1 Pb fxzz 53 -0.994010 1 Pb fxyy 55 -0.994006 1 Pb fxzz 50 -0.987595 1 Pb fxxx 10 0.920554 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.680841D+01 MO Center= -8.4D-01, 5.6D-12, 5.8D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.195451 1 Pb s 5 25.934373 1 Pb s 6 -15.539906 1 Pb s 22 -14.808252 1 Pb dxx 25 -14.805006 1 Pb dyy 27 -14.805004 1 Pb dzz 2 -14.177671 1 Pb s 3 -10.747582 1 Pb s 1 6.420749 1 Pb s 37 3.690924 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.848249D+01 MO Center= 1.9D+00, 4.7D-12, 4.8D-12, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.679127 2 Br s 85 -15.979426 2 Br dxx 88 -15.976707 2 Br dyy 90 -15.976707 2 Br dzz 61 15.339907 2 Br s 64 13.038258 2 Br s 63 5.381050 2 Br s 91 -4.118937 2 Br dxx 94 -4.137071 2 Br dyy 96 -4.137071 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.324089D+02 MO Center= -8.4D-01, 2.4D-13, 2.5D-13, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.311593 1 Pb s 5 11.134180 1 Pb s 2 -7.512929 1 Pb s 22 -6.397337 1 Pb dxx 25 -6.396216 1 Pb dyy 27 -6.396216 1 Pb dzz 6 -5.440635 1 Pb s 1 4.922515 1 Pb s 3 -4.077063 1 Pb s 37 1.291735 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 12.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -1.586119 0.000000 0.000000 0.019285 0.000000 0.000000 2 Br 3.539830 0.000000 0.000000 -0.019285 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.24 | 5.98 | ---------------------------------------- | WALL | 0.28 | 6.68 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -2766.66918180 -6.3D-03 0.01928 0.01928 0.07576 0.13123 183.5 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.71254 -0.01928 Restricting large step in mode 1 eval= 3.7D-02 step= 5.2D-01 new= 3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6718088122 1.71D-01 1.09D-01 173.3 2 -2766.6731969554 3.66D-02 7.75D-03 175.9 3 -2766.6734589069 5.26D-03 1.15D-03 184.9 4 -2766.6734640404 1.03D-03 2.60D-04 193.7 5 -2766.6734643715 3.21D-04 7.80D-05 201.4 Total DFT energy = -2766.673464371515 One electron energy = -4188.298876175128 Coulomb energy = 1386.767593640061 Exchange-Corr. energy = -107.052848726479 Nuclear repulsion energy = 141.910666890031 Numeric. integr. density = 56.000000132546 Total iterative time = 30.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856578D+02 MO Center= 2.0D+00, -3.5D-13, -3.6D-13, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001037 2 Br s 62 0.025711 2 Br s Vector 2 Occ=1.000000D+00 E=-6.361280D+01 MO Center= 2.0D+00, -4.3D-10, -4.4D-10, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949733 2 Br s 62 -0.097366 2 Br s 65 -0.050524 2 Br s 85 0.049175 2 Br dxx 88 0.049059 2 Br dyy 90 0.049059 2 Br dzz 63 -0.047563 2 Br s 64 -0.031455 2 Br s 91 0.025939 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.744089D+01 MO Center= 2.0D+00, 7.1D-11, 7.3D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.743376D+01 MO Center= 2.0D+00, -1.2D-11, -1.3D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717011 2 Br py 69 -0.697645 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.743370D+01 MO Center= 2.0D+00, 3.2D-10, 3.3D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717010 2 Br pz 68 0.697645 2 Br py Vector 6 Occ=1.000000D+00 E=-9.269311D+00 MO Center= 2.0D+00, -7.3D-09, -7.5D-09, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.940970 2 Br s 64 0.063736 2 Br s Vector 7 Occ=1.000000D+00 E=-7.101932D+00 MO Center= 2.0D+00, -1.3D-09, -1.3D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024969 2 Br px 73 0.095298 2 Br px 112 -0.036048 2 Br fxyy 114 -0.036049 2 Br fxzz 109 -0.033374 2 Br fxxx 119 -0.027242 2 Br fxxx 76 0.026241 2 Br px Vector 8 Occ=1.000000D+00 E=-7.080332D+00 MO Center= 2.0D+00, -2.4D-09, -2.4D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727122 2 Br py 72 -0.707483 2 Br pz 74 0.053120 2 Br py 75 -0.051685 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.079934D+00 MO Center= 2.0D+00, 2.9D-09, 3.0D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727352 2 Br pz 71 0.707707 2 Br py 75 0.053504 2 Br pz 74 0.052059 2 Br py Vector 10 Occ=1.000000D+00 E=-5.966156D+00 MO Center= -9.2D-01, -1.4D-09, -1.4D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004633 1 Pb s 2 0.962045 1 Pb s 4 -0.407845 1 Pb s 1 -0.295682 1 Pb s 6 -0.184434 1 Pb s 5 -0.047397 1 Pb s 37 0.044498 1 Pb dyy 39 0.044511 1 Pb dzz 34 0.043765 1 Pb dxx 28 0.041137 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.766907D+00 MO Center= -9.2D-01, -9.4D-10, -9.8D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801667 1 Pb py 12 -0.780020 1 Pb pz 8 -0.201259 1 Pb py 9 0.195825 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.766776D+00 MO Center= -9.2D-01, -2.8D-10, -2.8D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118130 1 Pb px 7 -0.280834 1 Pb px 13 0.035939 1 Pb px 6 -0.030717 1 Pb s Vector 13 Occ=1.000000D+00 E=-3.754815D+00 MO Center= -9.2D-01, -6.9D-11, -7.1D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802675 1 Pb pz 11 0.781000 1 Pb py 9 -0.201690 1 Pb pz 8 -0.196244 1 Pb py 15 0.030712 1 Pb pz 14 0.029882 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.131346D+00 MO Center= 2.0D+00, 3.4D-10, 3.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.968974 2 Br dxx 88 -0.484826 2 Br dyy 90 -0.484273 2 Br dzz 91 0.078052 2 Br dxx 94 -0.040158 2 Br dyy 96 -0.040117 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.125893D+00 MO Center= 2.0D+00, -2.3D-10, -2.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203653 2 Br dxy 87 -1.171145 2 Br dxz 92 0.095881 2 Br dxy 93 -0.093292 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.125440D+00 MO Center= 2.0D+00, 1.5D-09, 1.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203651 2 Br dxz 86 1.171143 2 Br dxy 93 0.095909 2 Br dxz 92 0.093319 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.108981D+00 MO Center= 2.0D+00, 1.5D-09, 1.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840250 2 Br dyy 90 -0.840250 2 Br dzz 94 0.064477 2 Br dyy 96 -0.064477 2 Br dzz 89 0.046011 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.108977D+00 MO Center= 2.0D+00, 1.5D-09, 1.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680379 2 Br dyz 95 0.128944 2 Br dyz 90 0.028804 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216372D+00 MO Center= -8.9D-01, 4.3D-09, 4.4D-09, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.822034 1 Pb dxx 26 0.644387 1 Pb dyz 25 -0.419163 1 Pb dyy 27 -0.401522 1 Pb dzz 28 0.136660 1 Pb dxx 32 0.104018 1 Pb dyz 31 -0.074234 1 Pb dyy 33 -0.071386 1 Pb dzz 6 0.063083 1 Pb s 63 0.060895 2 Br s Vector 20 Occ=1.000000D+00 E=-1.213992D+00 MO Center= -9.2D-01, -1.7D-11, -1.8D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.129293 1 Pb dxy 24 -1.098800 1 Pb dxz 29 0.186224 1 Pb dxy 30 -0.181195 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.206244D+00 MO Center= -9.2D-01, 7.3D-09, 7.5D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.119796 1 Pb dxz 23 1.089559 1 Pb dxy 30 0.199670 1 Pb dxz 29 0.194279 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.205864D+00 MO Center= -9.2D-01, 9.9D-10, 1.0D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782303 1 Pb dyy 27 -0.782302 1 Pb dzz 31 0.136972 1 Pb dyy 33 -0.136974 1 Pb dzz 26 0.042837 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.203168D+00 MO Center= -9.1D-01, -4.8D-10, -5.0D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.428751 1 Pb dyz 22 -0.355880 1 Pb dxx 32 0.248879 1 Pb dyz 27 0.209804 1 Pb dzz 25 0.170686 1 Pb dyy 6 -0.096695 1 Pb s 28 -0.057679 1 Pb dxx 5 0.048101 1 Pb s 33 0.046381 1 Pb dzz 31 0.039567 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.088595D+00 MO Center= 1.8D+00, -6.1D-08, -6.2D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.580926 2 Br s 64 0.354114 2 Br s 22 -0.116458 1 Pb dxx 97 0.103987 2 Br dxx 6 0.094217 1 Pb s 100 0.072869 2 Br dyy 102 0.072831 2 Br dzz 25 0.059315 1 Pb dyy 27 0.059255 1 Pb dzz 3 -0.057197 1 Pb s Vector 25 Occ=1.000000D+00 E=-8.059770D-01 MO Center= -6.3D-01, 5.5D-08, 5.6D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.988369 1 Pb s 3 -0.664810 1 Pb s 5 0.592944 1 Pb s 2 0.429691 1 Pb s 4 -0.327188 1 Pb s 37 -0.156289 1 Pb dyy 39 -0.155730 1 Pb dzz 34 -0.153638 1 Pb dxx 1 -0.118573 1 Pb s 73 -0.097543 2 Br px Vector 26 Occ=1.000000D+00 E=-6.300771D-01 MO Center= 1.4D+00, -3.5D-07, -3.6D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.450617 2 Br px 6 0.366130 1 Pb s 76 0.324275 2 Br px 5 0.244562 1 Pb s 3 -0.222150 1 Pb s 79 0.169447 2 Br px 2 0.147256 1 Pb s 4 -0.134719 1 Pb s 10 0.132398 1 Pb px 16 -0.086614 1 Pb px Vector 27 Occ=1.000000D+00 E=-5.853194D-01 MO Center= 1.8D+00, 3.2D-07, 3.3D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.302315 2 Br pz 74 0.294152 2 Br py 78 0.254048 2 Br pz 77 0.247190 2 Br py 81 0.151413 2 Br pz 80 0.147325 2 Br py 121 0.079003 2 Br fxxz 120 0.076871 2 Br fxxy 72 -0.070243 2 Br pz 71 -0.068347 2 Br py Vector 28 Occ=1.000000D+00 E=-5.843407D-01 MO Center= 1.9D+00, -2.1D-08, -2.1D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.304908 2 Br py 75 -0.296678 2 Br pz 77 0.253560 2 Br py 78 -0.246714 2 Br pz 80 0.158196 2 Br py 81 -0.153926 2 Br pz 120 0.080162 2 Br fxxy 121 -0.077997 2 Br fxxz 71 -0.069588 2 Br py 72 0.067708 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.340003D-01 MO Center= -8.2D-01, 8.1D-08, 8.3D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.430431 1 Pb pz 17 0.418802 1 Pb py 12 -0.335333 1 Pb pz 11 -0.326277 1 Pb py 15 0.235228 1 Pb pz 14 0.228873 1 Pb py 21 0.094967 1 Pb pz 20 0.092403 1 Pb py 75 -0.090258 2 Br pz 74 -0.087819 2 Br py Vector 30 Occ=0.000000D+00 E=-2.875209D-01 MO Center= -8.4D-01, 6.2D-08, 6.4D-08, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.367071 1 Pb py 18 -0.357163 1 Pb pz 11 -0.301262 1 Pb py 12 0.293127 1 Pb pz 20 0.188483 1 Pb py 21 -0.183393 1 Pb pz 14 0.171648 1 Pb py 15 -0.167015 1 Pb pz 74 -0.089210 2 Br py 75 0.086803 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.477815D-01 MO Center= -8.2D-01, 2.0D-07, 2.0D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.534089 1 Pb px 10 -0.416057 1 Pb px 19 0.374070 1 Pb px 73 0.281899 2 Br px 13 0.239416 1 Pb px 79 0.186732 2 Br px 6 0.167851 1 Pb s 64 -0.129234 2 Br s 5 0.122949 1 Pb s 76 0.113737 2 Br px Vector 32 Occ=0.000000D+00 E=-1.195368D-01 MO Center= 1.2D-01, -5.0D-07, -5.1D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665627 2 Br s 6 2.653738 1 Pb s 5 -1.723468 1 Pb s 34 -0.997390 1 Pb dxx 19 -0.899174 1 Pb px 37 -0.834792 1 Pb dyy 39 -0.835775 1 Pb dzz 106 -0.776747 2 Br dyy 108 -0.777722 2 Br dzz 82 -0.723090 2 Br px Vector 33 Occ=0.000000D+00 E=-8.175931D-02 MO Center= 2.4D+00, -5.4D-06, -5.6D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.800613 1 Pb s 82 -1.284772 2 Br px 5 -1.090958 1 Pb s 19 -0.826216 1 Pb px 34 -0.822587 1 Pb dxx 66 -0.574248 2 Br s 37 -0.569627 1 Pb dyy 39 -0.570219 1 Pb dzz 16 0.520200 1 Pb px 103 0.385443 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.568452D-02 MO Center= 1.7D+00, -1.2D-07, -1.2D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.908390 2 Br py 84 -0.883992 2 Br pz 80 -0.623020 2 Br py 81 0.606290 2 Br pz 74 -0.483300 2 Br py 17 -0.472858 1 Pb py 75 0.470332 2 Br pz 18 0.460133 1 Pb pz 127 0.256741 2 Br fyzz 125 0.255413 2 Br fyyy Vector 35 Occ=0.000000D+00 E=-7.064238D-02 MO Center= 2.1D+00, 5.8D-06, 6.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.006141 2 Br pz 83 0.979083 2 Br py 81 -0.660510 2 Br pz 80 -0.642746 2 Br py 75 -0.551113 2 Br pz 74 -0.536282 2 Br py 126 0.279229 2 Br fyyz 128 0.280603 2 Br fzzz 125 0.273091 2 Br fyyy 127 0.271601 2 Br fyzz Vector 36 Occ=0.000000D+00 E=-5.994626D-02 MO Center= -7.1D-01, -8.8D-07, -9.0D-07, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.756110 1 Pb px 16 -1.051969 1 Pb px 79 0.943974 2 Br px 6 -0.885708 1 Pb s 65 0.628400 2 Br s 103 -0.605283 2 Br dxx 82 -0.593445 2 Br px 73 0.504773 2 Br px 5 0.479254 1 Pb s 34 0.458712 1 Pb dxx Vector 37 Occ=0.000000D+00 E=-4.490148D-02 MO Center= -8.8D-01, 1.3D-08, 1.7D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.309803 1 Pb py 21 -1.274543 1 Pb pz 17 -1.124285 1 Pb py 18 1.094031 1 Pb pz 83 -0.629618 2 Br py 84 0.612650 2 Br pz 35 -0.310613 1 Pb dxy 36 0.302254 1 Pb dxz 104 0.288750 2 Br dxy 56 0.282632 1 Pb fyyy Vector 38 Occ=0.000000D+00 E=-3.116740D-02 MO Center= -1.1D+00, 3.0D-07, 3.1D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.206527 1 Pb pz 20 1.174041 1 Pb py 18 -1.025362 1 Pb pz 17 -0.997744 1 Pb py 36 -0.432361 1 Pb dxz 84 -0.429210 2 Br pz 35 -0.420714 1 Pb dxy 83 -0.417662 2 Br py 105 0.358756 2 Br dxz 104 0.349097 2 Br dxy Vector 39 Occ=0.000000D+00 E=-8.748311D-03 MO Center= 3.9D-01, 9.7D-06, 1.0D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.269092 1 Pb dyz 107 0.986832 2 Br dyz 6 0.646665 1 Pb s 26 -0.314844 1 Pb dyz 5 -0.264726 1 Pb s 34 -0.188460 1 Pb dxx 123 -0.158557 2 Br fxyz 32 -0.145674 1 Pb dyz 37 -0.145412 1 Pb dyy 54 0.139669 1 Pb fxyz Vector 40 Occ=0.000000D+00 E=-8.108885D-03 MO Center= 3.9D-01, 1.9D-05, 2.0D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.631503 1 Pb dyy 39 -0.631811 1 Pb dzz 106 0.492620 2 Br dyy 108 -0.492702 2 Br dzz 25 -0.163249 1 Pb dyy 27 0.163247 1 Pb dzz 122 -0.079551 2 Br fxyy 124 0.079534 2 Br fxzz 94 0.068136 2 Br dyy 96 -0.068148 2 Br dzz Vector 41 Occ=0.000000D+00 E=-7.624083D-03 MO Center= 8.7D-01, -1.9D-05, -2.0D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.676373 1 Pb py 18 -0.658259 1 Pb pz 104 0.639499 2 Br dxy 105 -0.622339 2 Br dxz 35 -0.612905 1 Pb dxy 36 0.596472 1 Pb dxz 20 -0.569883 1 Pb py 21 0.554636 1 Pb pz 83 0.308482 2 Br py 84 -0.300217 2 Br pz Vector 42 Occ=0.000000D+00 E=-6.807517D-03 MO Center= 7.5D-01, -9.0D-06, -9.2D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.824998 1 Pb pz 17 0.802859 1 Pb py 21 -0.789679 1 Pb pz 20 -0.768476 1 Pb py 36 -0.568220 1 Pb dxz 105 0.567710 2 Br dxz 35 -0.552985 1 Pb dxy 104 0.552503 2 Br dxy 84 0.363464 2 Br pz 83 0.353714 2 Br py Vector 43 Occ=0.000000D+00 E= 5.728337D-02 MO Center= 2.5D-01, 1.0D-07, 1.0D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.480631 1 Pb s 65 -2.909746 2 Br s 37 -1.797815 1 Pb dyy 39 -1.792775 1 Pb dzz 5 -1.544869 1 Pb s 66 -1.257146 2 Br s 106 1.174387 2 Br dyy 108 1.171780 2 Br dzz 16 0.940381 1 Pb px 100 0.800214 2 Br dyy Vector 44 Occ=0.000000D+00 E= 6.324284D-02 MO Center= 5.9D-01, 7.7D-08, 7.9D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.710884 1 Pb dyy 39 -0.712693 1 Pb dzz 106 -0.643015 2 Br dyy 108 0.642689 2 Br dzz 25 -0.155656 1 Pb dyy 27 0.155729 1 Pb dzz 53 -0.089014 1 Pb fxyy 55 0.088987 1 Pb fxzz 94 -0.083601 2 Br dyy 96 0.083601 2 Br dzz Vector 45 Occ=0.000000D+00 E= 6.337323D-02 MO Center= 5.8D-01, 1.1D-07, 1.2D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.425340 1 Pb dyz 107 -1.279674 2 Br dyz 6 -0.389095 1 Pb s 26 -0.296560 1 Pb dyz 66 -0.226817 2 Br s 39 0.223471 1 Pb dzz 79 -0.213366 2 Br px 37 0.190625 1 Pb dyy 54 -0.168686 1 Pb fxyz 95 -0.166380 2 Br dyz Vector 46 Occ=0.000000D+00 E= 9.733657D-02 MO Center= 8.9D-01, 3.8D-07, 3.9D-07, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.699807 1 Pb s 66 4.562187 2 Br s 5 -3.639012 1 Pb s 37 -3.093011 1 Pb dyy 39 -3.090267 1 Pb dzz 34 -2.299833 1 Pb dxx 106 -1.894984 2 Br dyy 108 -1.896718 2 Br dzz 65 1.861172 2 Br s 82 -1.428671 2 Br px Vector 47 Occ=0.000000D+00 E= 1.134236D-01 MO Center= 1.1D+00, -4.9D-07, -5.0D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.403063 1 Pb s 66 3.216066 2 Br s 5 -2.935547 1 Pb s 34 -2.856164 1 Pb dxx 65 2.768840 2 Br s 37 -2.281613 1 Pb dyy 39 -2.281318 1 Pb dzz 103 -2.010412 2 Br dxx 73 -1.119411 2 Br px 106 -1.112688 2 Br dyy Vector 48 Occ=0.000000D+00 E= 1.422713D-01 MO Center= 9.1D-01, -5.5D-07, -5.6D-07, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.364483 1 Pb dxz 35 1.326431 1 Pb dxy 105 1.112534 2 Br dxz 104 1.081530 2 Br dxy 75 0.965657 2 Br pz 74 0.938783 2 Br py 81 0.938342 2 Br pz 80 0.912243 2 Br py 84 -0.748919 2 Br pz 83 -0.728070 2 Br py Vector 49 Occ=0.000000D+00 E= 1.431284D-01 MO Center= 8.2D-01, 7.1D-08, 7.3D-08, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.410976 1 Pb dxy 36 -1.371706 1 Pb dxz 104 1.120607 2 Br dxy 105 -1.089398 2 Br dxz 74 0.932062 2 Br py 75 -0.906066 2 Br pz 80 0.887074 2 Br py 81 -0.862317 2 Br pz 83 -0.734496 2 Br py 84 0.714019 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.596757D-01 MO Center= 1.3D+00, -1.4D-07, -1.4D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.766752 1 Pb s 34 -3.546245 1 Pb dxx 5 -2.693340 1 Pb s 65 -2.190866 2 Br s 73 2.133137 2 Br px 37 -1.847400 1 Pb dyy 39 -1.847373 1 Pb dzz 103 1.686849 2 Br dxx 66 -1.641852 2 Br s 119 -1.526002 2 Br fxxx Vector 51 Occ=0.000000D+00 E= 1.831950D-01 MO Center= 1.3D+00, -1.3D-07, -1.4D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.833606 2 Br py 81 -2.757231 2 Br pz 74 2.146322 2 Br py 75 -2.088466 2 Br pz 125 -1.502542 2 Br fyyy 127 -1.495817 2 Br fyzz 128 1.462233 2 Br fzzz 126 1.454927 2 Br fyyz 120 -1.444646 2 Br fxxy 121 1.405706 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.879394D-01 MO Center= 1.2D+00, 6.5D-07, 6.7D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.794169 2 Br pz 80 2.718862 2 Br py 75 2.102303 2 Br pz 74 2.045649 2 Br py 126 -1.478160 2 Br fyyz 128 -1.472009 2 Br fzzz 125 -1.432166 2 Br fyyy 127 -1.438839 2 Br fyzz 121 -1.423196 2 Br fxxz 120 -1.384841 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.841923D-01 MO Center= 2.1D-01, -1.6D-07, -1.7D-07, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.721814 1 Pb s 79 -6.145072 2 Br px 34 -5.167515 1 Pb dxx 5 -3.952236 1 Pb s 103 3.632768 2 Br dxx 37 -2.730199 1 Pb dyy 39 -2.730228 1 Pb dzz 16 -2.066810 1 Pb px 122 1.797073 2 Br fxyy 124 1.797750 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.590087D-01 MO Center= 3.8D-01, -3.5D-07, -3.6D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 5.063279 2 Br px 16 4.891679 1 Pb px 65 -3.413913 2 Br s 34 3.097293 1 Pb dxx 73 1.573082 2 Br px 5 1.526396 1 Pb s 50 -1.498278 1 Pb fxxx 122 -1.474181 2 Br fxyy 124 -1.474799 2 Br fxzz 6 -1.463494 1 Pb s Vector 55 Occ=0.000000D+00 E= 3.684024D-01 MO Center= -7.7D-01, 7.4D-08, 7.6D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.899122 1 Pb pz 17 2.820067 1 Pb py 52 -1.711216 1 Pb fxxz 51 -1.664551 1 Pb fxxy 57 -1.138242 1 Pb fyyz 58 -1.110648 1 Pb fyzz 59 -1.096841 1 Pb fzzz 56 -1.065772 1 Pb fyyy 21 -1.032335 1 Pb pz 20 -1.004189 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.738009D-01 MO Center= -6.0D-01, 3.9D-10, 7.9D-10, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.728270 1 Pb py 18 -2.653844 1 Pb pz 51 -1.760686 1 Pb fxxy 52 1.712664 1 Pb fxxz 58 -1.097455 1 Pb fyzz 57 1.071287 1 Pb fyyz 56 -1.052687 1 Pb fyyy 59 1.022722 1 Pb fzzz 20 -0.987767 1 Pb py 21 0.960819 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.014257D-01 MO Center= 1.0D+00, 1.2D-07, 1.3D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.671627 1 Pb py 18 -1.626625 1 Pb pz 104 1.453451 2 Br dxy 105 -1.414457 2 Br dxz 98 -1.054652 2 Br dxy 99 1.026364 2 Br dxz 56 -0.836989 1 Pb fyyy 58 -0.821982 1 Pb fyzz 59 0.814895 1 Pb fzzz 57 0.798576 1 Pb fyyz Vector 58 Occ=0.000000D+00 E= 4.061514D-01 MO Center= 1.2D+00, 2.7D-07, 2.8D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.498069 2 Br dxz 104 1.457849 2 Br dxy 18 1.324811 1 Pb pz 17 1.289378 1 Pb py 99 -1.101241 2 Br dxz 98 -1.071669 2 Br dxy 121 0.797651 2 Br fxxz 120 0.776232 2 Br fxxy 59 -0.690549 1 Pb fzzz 56 -0.674885 1 Pb fyyy Vector 59 Occ=0.000000D+00 E= 4.242201D-01 MO Center= -2.0D-01, -3.0D-08, -3.0D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.035747 1 Pb fxyz 123 -1.388308 2 Br fxyz 101 -0.722367 2 Br dyz 44 0.475939 1 Pb fxyz 107 0.361013 2 Br dyz 6 -0.317619 1 Pb s 113 0.247719 2 Br fxyz 79 -0.175660 2 Br px 16 -0.160055 1 Pb px 38 -0.149256 1 Pb dyz Vector 60 Occ=0.000000D+00 E= 4.294478D-01 MO Center= -6.6D-02, -7.3D-08, -7.5D-08, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.459773 1 Pb fxyy 55 -1.459722 1 Pb fxzz 122 -0.677202 2 Br fxyy 124 0.677186 2 Br fxzz 100 -0.453401 2 Br dyy 102 0.453396 2 Br dzz 106 0.259495 2 Br dyy 108 -0.259512 2 Br dzz 43 0.234037 1 Pb fxyy 45 -0.234026 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.487400D-01 MO Center= -8.9D-01, 1.8D-07, 1.9D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.617237 1 Pb fyyz 58 -1.491070 1 Pb fyzz 59 -0.521441 1 Pb fzzz 56 0.478899 1 Pb fyyy 47 0.264669 1 Pb fyyz 48 -0.244347 1 Pb fyzz 126 0.179148 2 Br fyyz 127 -0.165755 2 Br fyzz 49 -0.081215 1 Pb fzzz 46 0.074252 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.523674D-01 MO Center= 1.8D+00, -1.9D-07, -1.9D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.178098 2 Br dyz 107 -1.845731 2 Br dyz 54 0.991656 1 Pb fxyz 123 -0.828379 2 Br fxyz 6 -0.748281 1 Pb s 5 0.303443 1 Pb s 65 -0.303259 2 Br s 89 -0.301851 2 Br dyz 39 0.179934 1 Pb dzz 37 0.176715 1 Pb dyy Vector 63 Occ=0.000000D+00 E= 4.537676D-01 MO Center= 1.7D+00, -2.8D-07, -2.9D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.053901 2 Br dyy 102 -1.054028 2 Br dzz 106 -0.904221 2 Br dyy 108 0.904122 2 Br dzz 53 0.618004 1 Pb fxyy 55 -0.617954 1 Pb fxzz 122 -0.482871 2 Br fxyy 124 0.482794 2 Br fxzz 88 -0.144902 2 Br dyy 90 0.144904 2 Br dzz Vector 64 Occ=0.000000D+00 E= 4.641798D-01 MO Center= -8.6D-01, 3.3D-08, 3.4D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.540420 1 Pb fyzz 57 1.413682 1 Pb fyyz 56 -0.578849 1 Pb fyyy 59 -0.538411 1 Pb fzzz 48 0.254754 1 Pb fyzz 47 0.233592 1 Pb fyyz 127 0.216142 2 Br fyzz 126 0.201751 2 Br fyyz 99 0.176659 2 Br dxz 98 0.171893 2 Br dxy Vector 65 Occ=0.000000D+00 E= 4.704468D-01 MO Center= 1.0D+00, 1.5D-07, 1.6D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.589995 1 Pb px 65 -4.202832 2 Br s 6 3.406622 1 Pb s 79 3.339094 2 Br px 103 -2.841974 2 Br dxx 73 -2.004650 2 Br px 97 1.803507 2 Br dxx 53 -1.740601 1 Pb fxyy 55 -1.738998 1 Pb fxzz 34 1.722693 1 Pb dxx Vector 66 Occ=0.000000D+00 E= 5.053290D-01 MO Center= 1.1D+00, -8.8D-08, -9.1D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.255538 2 Br dxy 99 -1.221666 2 Br dxz 104 -1.075850 2 Br dxy 105 1.046827 2 Br dxz 120 0.979900 2 Br fxxy 121 -0.953470 2 Br fxxz 74 -0.931936 2 Br py 75 0.906810 2 Br pz 51 0.671577 1 Pb fxxy 52 -0.653470 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.106538D-01 MO Center= 1.0D+00, -2.2D-07, -2.3D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.232290 2 Br dxz 98 1.199046 2 Br dxy 105 -1.065499 2 Br dxz 104 -1.036753 2 Br dxy 121 1.022477 2 Br fxxz 120 0.994888 2 Br fxxy 75 -0.974276 2 Br pz 74 -0.947977 2 Br py 52 0.688203 1 Pb fxxz 51 0.669627 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.227742D-01 MO Center= 1.9D+00, 1.6D-07, 1.7D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.924781 2 Br fyyz 127 -1.771691 2 Br fyzz 128 -0.629827 2 Br fzzz 125 0.578410 2 Br fyyy 116 -0.250215 2 Br fyyz 117 0.229668 2 Br fyzz 57 -0.162937 1 Pb fyyz 58 0.150373 1 Pb fyzz 118 0.089402 2 Br fzzz 115 -0.082760 2 Br fyyy Vector 69 Occ=0.000000D+00 E= 6.229572D-01 MO Center= 1.9D+00, 1.7D-07, 1.7D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.904386 2 Br fyzz 126 1.750928 2 Br fyyz 125 -0.647557 2 Br fyyy 128 -0.596717 2 Br fzzz 117 -0.258310 2 Br fyzz 116 -0.238043 2 Br fyyz 58 -0.173843 1 Pb fyzz 57 -0.159860 1 Pb fyyz 115 0.080713 2 Br fyyy 118 0.073840 2 Br fzzz Vector 70 Occ=0.000000D+00 E= 6.403901D-01 MO Center= 7.6D-01, 4.0D-08, 4.1D-08, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 11.779773 2 Br s 6 5.591699 1 Pb s 64 -3.800296 2 Br s 97 -3.527976 2 Br dxx 16 3.497827 1 Pb px 66 3.124977 2 Br s 103 -3.121493 2 Br dxx 79 2.829789 2 Br px 106 -2.837121 2 Br dyy 108 -2.837376 2 Br dzz Vector 71 Occ=0.000000D+00 E= 6.534459D-01 MO Center= 1.5D+00, 4.7D-08, 4.8D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.934097 2 Br fxyz 54 1.628935 1 Pb fxyz 113 -0.426510 2 Br fxyz 44 0.397029 1 Pb fxyz 65 0.287472 2 Br s 107 -0.285533 2 Br dyz 32 0.224146 1 Pb dyz 101 0.213635 2 Br dyz 6 0.184229 1 Pb s 38 0.169267 1 Pb dyz Vector 72 Occ=0.000000D+00 E= 6.544167D-01 MO Center= 1.5D+00, 3.6D-08, 3.7D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.957054 2 Br fxyy 124 -1.957067 2 Br fxzz 53 0.832127 1 Pb fxyy 55 -0.832151 1 Pb fxzz 112 -0.211678 2 Br fxyy 114 0.211660 2 Br fxzz 43 0.204204 1 Pb fxyy 45 -0.204208 1 Pb fxzz 106 -0.144392 2 Br dyy 108 0.144247 2 Br dzz Vector 73 Occ=0.000000D+00 E= 7.154695D-01 MO Center= 2.7D+00, -2.4D-06, -2.5D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 20.484677 2 Br s 6 12.661667 1 Pb s 64 -6.405575 2 Br s 73 -5.989897 2 Br px 97 -5.327439 2 Br dxx 5 -5.273367 1 Pb s 100 -5.240864 2 Br dyy 102 -5.240454 2 Br dzz 103 -4.661085 2 Br dxx 66 4.536503 2 Br s Vector 74 Occ=0.000000D+00 E= 7.774279D-01 MO Center= -1.1D+00, 4.4D-07, 4.5D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 37.541133 1 Pb s 5 -17.265563 1 Pb s 34 -12.925191 1 Pb dxx 37 -9.506013 1 Pb dyy 39 -9.490168 1 Pb dzz 65 5.632273 2 Br s 16 -4.325871 1 Pb px 33 -2.508531 1 Pb dzz 31 -2.482871 1 Pb dyy 79 -2.366720 2 Br px Vector 75 Occ=0.000000D+00 E= 7.801765D-01 MO Center= 1.2D+00, 3.2D-08, 3.2D-08, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.836498 2 Br py 75 -6.650991 2 Br pz 120 -3.810881 2 Br fxxy 121 3.707491 2 Br fxxz 71 3.606463 2 Br py 72 -3.508603 2 Br pz 125 -3.274888 2 Br fyyy 127 -3.270432 2 Br fyzz 126 3.181294 2 Br fyyz 128 3.186146 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.848879D-01 MO Center= 1.3D+00, -8.9D-07, -9.2D-07, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.918807 2 Br pz 74 6.731118 2 Br py 121 -3.804032 2 Br fxxz 120 -3.700818 2 Br fxxy 72 3.648848 2 Br pz 71 3.549865 2 Br py 126 -3.348022 2 Br fyyz 128 -3.344472 2 Br fzzz 125 -3.253657 2 Br fyyy 127 -3.257504 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.862467D-01 MO Center= -9.4D-01, 2.8D-06, 2.9D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 26.011078 1 Pb s 5 -11.815185 1 Pb s 37 -6.842476 1 Pb dyy 39 -6.807647 1 Pb dzz 65 -4.625386 2 Br s 34 -4.467022 1 Pb dxx 16 2.328525 1 Pb px 79 2.328043 2 Br px 28 -2.079907 1 Pb dxx 32 -2.051054 1 Pb dyz Vector 78 Occ=0.000000D+00 E= 8.017069D-01 MO Center= -9.5D-01, 1.1D-07, 1.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.504168 1 Pb dyy 33 -1.504056 1 Pb dzz 37 -0.942183 1 Pb dyy 39 0.942704 1 Pb dzz 25 -0.704624 1 Pb dyy 27 0.704613 1 Pb dzz 122 -0.246963 2 Br fxyy 124 0.246930 2 Br fxzz 106 0.153896 2 Br dyy 108 -0.153864 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.113612D-01 MO Center= 5.9D-01, -1.7D-07, -1.7D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.753068 2 Br py 75 -3.652088 2 Br pz 125 -2.381045 2 Br fyyy 127 -2.379753 2 Br fyzz 126 2.315607 2 Br fyyz 128 2.317013 2 Br fzzz 80 2.179951 2 Br py 81 -2.121290 2 Br pz 71 1.991095 2 Br py 72 -1.937522 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.161251D-01 MO Center= -8.2D-01, 6.5D-08, 6.7D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.925962 1 Pb s 5 -19.946145 1 Pb s 37 -11.312009 1 Pb dyy 39 -11.346014 1 Pb dzz 34 -10.297581 1 Pb dxx 28 -2.778042 1 Pb dxx 73 2.260428 2 Br px 31 -2.071711 1 Pb dyy 33 -2.017210 1 Pb dzz 32 1.983828 1 Pb dyz Vector 81 Occ=0.000000D+00 E= 8.186309D-01 MO Center= 4.6D-01, 4.9D-07, 5.0D-07, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.524672 2 Br pz 74 3.429794 2 Br py 126 -2.269992 2 Br fyyz 128 -2.266424 2 Br fzzz 125 -2.205319 2 Br fyyy 127 -2.209190 2 Br fyzz 81 2.107241 2 Br pz 80 2.050522 2 Br py 72 1.870550 2 Br pz 71 1.820198 2 Br py Vector 82 Occ=0.000000D+00 E= 8.729317D-01 MO Center= 2.0D-01, -5.7D-06, -5.8D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.775082 1 Pb dxz 121 -1.781974 2 Br fxxz 29 1.729621 1 Pb dxy 120 -1.736312 2 Br fxxy 75 1.221699 2 Br pz 74 1.190448 2 Br py 24 -0.839921 1 Pb dxz 36 -0.834307 1 Pb dxz 23 -0.818402 1 Pb dxy 35 -0.812956 1 Pb dxy Vector 83 Occ=0.000000D+00 E= 8.731011D-01 MO Center= 1.7D-01, -5.3D-08, -7.3D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.797327 1 Pb dxy 120 -1.777263 2 Br fxxy 30 -1.751246 1 Pb dxz 121 1.731720 2 Br fxxz 74 1.262812 2 Br py 75 -1.230399 2 Br pz 35 -0.859817 1 Pb dxy 23 -0.844599 1 Pb dxy 36 0.837758 1 Pb dxz 24 0.822953 1 Pb dxz Vector 84 Occ=0.000000D+00 E= 8.732330D-01 MO Center= 1.4D+00, 5.1D-06, 5.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.449181 1 Pb s 79 -8.701665 2 Br px 5 -6.957922 1 Pb s 73 -6.852243 2 Br px 34 -6.257574 1 Pb dxx 122 6.123295 2 Br fxyy 124 6.122868 2 Br fxzz 103 4.697117 2 Br dxx 16 -4.347808 1 Pb px 37 -3.766894 1 Pb dyy Vector 85 Occ=0.000000D+00 E= 1.163380D+00 MO Center= 4.7D-01, -4.2D-08, -4.3D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.140339 1 Pb s 5 -8.346123 1 Pb s 37 -4.505496 1 Pb dyy 39 -4.505807 1 Pb dzz 16 4.057612 1 Pb px 34 -3.770213 1 Pb dxx 73 -3.667102 2 Br px 119 2.463017 2 Br fxxx 53 -2.324111 1 Pb fxyy 55 -2.324285 1 Pb fxzz Vector 86 Occ=0.000000D+00 E= 1.370094D+00 MO Center= -9.2D-01, -9.5D-09, -9.9D-09, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.998674 1 Pb py 15 -3.889499 1 Pb pz 51 -3.428651 1 Pb fxxy 56 -3.400757 1 Pb fyyy 58 -3.413631 1 Pb fyzz 52 3.335041 1 Pb fxxz 57 3.321522 1 Pb fyyz 59 3.307543 1 Pb fzzz 17 2.935346 1 Pb py 18 -2.855204 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.392562D+00 MO Center= -9.2D-01, 5.0D-08, 5.2D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.011008 1 Pb pz 14 3.901532 1 Pb py 52 -3.453492 1 Pb fxxz 57 -3.430370 1 Pb fyyz 59 -3.435566 1 Pb fzzz 51 -3.359229 1 Pb fxxy 56 -3.341942 1 Pb fyyy 58 -3.336296 1 Pb fyzz 18 2.969456 1 Pb pz 17 2.888405 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.403844D+00 MO Center= 1.4D+00, -1.1D-07, -1.1D-07, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 55.650745 2 Br s 64 -16.685356 2 Br s 97 -16.600642 2 Br dxx 100 -16.205015 2 Br dyy 102 -16.205138 2 Br dzz 6 15.410686 1 Pb s 103 -7.508830 2 Br dxx 106 -7.176266 2 Br dyy 108 -7.176250 2 Br dzz 66 5.634096 2 Br s Vector 89 Occ=0.000000D+00 E= 1.483791D+00 MO Center= 2.9D-01, -3.0D-08, -3.1D-08, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 24.074391 2 Br s 6 9.146892 1 Pb s 64 -7.348415 2 Br s 97 -7.004832 2 Br dxx 100 -6.826995 2 Br dyy 102 -6.826920 2 Br dzz 50 -4.467094 1 Pb fxxx 16 4.444133 1 Pb px 13 4.386332 1 Pb px 53 -4.172532 1 Pb fxyy Vector 90 Occ=0.000000D+00 E= 1.769058D+00 MO Center= 1.5D+00, 1.1D-06, 1.1D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.777259 2 Br dxy 98 -1.766617 2 Br dxy 93 -1.729203 2 Br dxz 99 1.718848 2 Br dxz 74 1.344176 2 Br py 75 -1.307852 2 Br pz 110 -1.059536 2 Br fxxy 111 1.030888 2 Br fxxz 104 0.893331 2 Br dxy 105 -0.869176 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.773574D+00 MO Center= 1.6D+00, 1.9D-06, 2.0D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.808379 2 Br dxz 99 -1.802639 2 Br dxz 92 1.759483 2 Br dxy 98 -1.753898 2 Br dxy 75 1.300419 2 Br pz 74 1.265234 2 Br py 111 -1.020066 2 Br fxxz 110 -0.992483 2 Br fxxy 105 0.903574 2 Br dxz 104 0.879141 2 Br dxy Vector 92 Occ=0.000000D+00 E= 1.784994D+00 MO Center= 1.4D+00, -2.3D-06, -2.4D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 3.687425 2 Br fxyz 123 -2.318125 2 Br fxyz 6 -2.034784 1 Pb s 95 -1.764751 2 Br dyz 101 1.706039 2 Br dyz 44 -1.594724 1 Pb fxyz 65 0.910378 2 Br s 107 -0.712730 2 Br dyz 5 0.708162 1 Pb s 54 0.702037 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.785548D+00 MO Center= 1.4D+00, -1.3D-06, -1.3D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.827725 2 Br fxyy 114 -1.827076 2 Br fxzz 122 -1.150455 2 Br fxyy 124 1.150822 2 Br fxzz 94 -0.906927 2 Br dyy 96 0.906803 2 Br dzz 100 0.875871 2 Br dyy 102 -0.877322 2 Br dzz 43 -0.761185 1 Pb fxyy 45 0.761437 1 Pb fxzz Vector 94 Occ=0.000000D+00 E= 1.802421D+00 MO Center= 1.7D+00, -2.3D-07, -2.3D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 2.988906 2 Br fxyz 6 -2.133824 1 Pb s 95 2.099801 2 Br dyz 101 -2.027153 2 Br dyz 123 -1.954335 2 Br fxyz 44 -1.507953 1 Pb fxyz 107 0.811703 2 Br dyz 5 0.761132 1 Pb s 65 0.750814 2 Br s 54 0.667089 1 Pb fxyz Vector 95 Occ=0.000000D+00 E= 1.802978D+00 MO Center= 1.7D+00, -5.1D-07, -5.2D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.562056 2 Br fxyy 114 -1.562245 2 Br fxzz 94 1.029102 2 Br dyy 96 -1.029090 2 Br dzz 122 -1.022806 2 Br fxyy 124 1.022715 2 Br fxzz 100 -0.993649 2 Br dyy 102 0.993925 2 Br dzz 43 -0.754516 1 Pb fxyy 45 0.754455 1 Pb fxzz Vector 96 Occ=0.000000D+00 E= 1.831208D+00 MO Center= 1.7D+00, 7.9D-07, 8.1D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.408951 2 Br fyzz 116 2.226149 2 Br fyyz 127 -1.570921 2 Br fyzz 126 -1.450998 2 Br fyyz 115 -0.804553 2 Br fyyy 118 -0.743647 2 Br fzzz 48 0.558925 1 Pb fyzz 125 0.534034 2 Br fyyy 47 0.515315 1 Pb fyyz 128 0.494321 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.831485D+00 MO Center= 1.7D+00, 8.4D-07, 8.7D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.430618 2 Br fyyz 117 -2.247038 2 Br fyzz 126 -1.589100 2 Br fyyz 127 1.468724 2 Br fyzz 118 -0.798965 2 Br fzzz 115 0.737513 2 Br fyyy 47 0.555331 1 Pb fyyz 128 0.527258 2 Br fzzz 48 -0.514906 1 Pb fyzz 125 -0.487061 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.868604D+00 MO Center= 8.6D-01, -7.6D-07, -7.8D-07, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 41.239246 1 Pb s 5 -14.995088 1 Pb s 65 -14.647341 2 Br s 34 -11.238844 1 Pb dxx 37 -10.218599 1 Pb dyy 39 -10.219898 1 Pb dzz 73 9.005526 2 Br px 70 5.189062 2 Br px 100 4.966245 2 Br dyy 102 4.964601 2 Br dzz Vector 99 Occ=0.000000D+00 E= 1.875822D+00 MO Center= -5.9D-01, 1.7D-08, 1.7D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.745417 1 Pb fyzz 47 1.604312 1 Pb fyyz 58 -1.084370 1 Pb fyzz 57 -1.005349 1 Pb fyyz 117 -0.872920 2 Br fyzz 116 -0.816264 2 Br fyyz 46 -0.663816 1 Pb fyyy 49 -0.618531 1 Pb fzzz 127 0.584039 2 Br fyzz 126 0.543887 2 Br fyyz Vector 100 Occ=0.000000D+00 E= 1.875959D+00 MO Center= 5.0D-01, -1.6D-07, -1.6D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.469488 2 Br fxxy 47 1.443442 1 Pb fyyz 111 -1.430558 2 Br fxxz 48 -1.350397 1 Pb fyzz 120 -1.146974 2 Br fxxy 121 1.116603 2 Br fxxz 98 -0.695299 2 Br dxy 57 -0.682975 1 Pb fyyz 99 0.676942 2 Br dxz 58 0.626166 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.880125D+00 MO Center= 4.9D-01, -2.9D-08, -3.0D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.592418 2 Br fxxy 111 -1.549528 2 Br fxxz 47 -1.238869 1 Pb fyyz 120 -1.202236 2 Br fxxy 121 1.169883 2 Br fxxz 48 1.131681 1 Pb fyzz 116 0.904344 2 Br fyyz 117 -0.877263 2 Br fyzz 57 0.692150 1 Pb fyyz 126 -0.668865 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.882788D+00 MO Center= 1.7D+00, 5.2D-07, 5.4D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.237412 2 Br fxxz 110 2.177041 2 Br fxxy 121 -1.711746 2 Br fxxz 120 -1.665540 2 Br fxxy 99 -0.829286 2 Br dxz 98 -0.806907 2 Br dxy 93 0.713667 2 Br dxz 92 0.694408 2 Br dxy 118 -0.649689 2 Br fzzz 42 0.639830 1 Pb fxxz Vector 103 Occ=0.000000D+00 E= 1.919069D+00 MO Center= -1.1D-01, 2.2D-08, 2.3D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.678325 1 Pb s 44 -3.634445 1 Pb fxyz 5 -3.173857 1 Pb s 65 -3.109692 2 Br s 113 -2.972857 2 Br fxyz 123 2.386332 2 Br fxyz 54 2.337874 1 Pb fxyz 34 -2.276357 1 Pb dxx 37 -2.147530 1 Pb dyy 39 -2.142715 1 Pb dzz Vector 104 Occ=0.000000D+00 E= 1.919867D+00 MO Center= -1.6D-01, 1.1D-07, 1.1D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.853720 1 Pb fxyy 45 -1.853735 1 Pb fxzz 112 1.512267 2 Br fxyy 114 -1.511907 2 Br fxzz 122 -1.215060 2 Br fxyy 124 1.215306 2 Br fxzz 53 -1.196154 1 Pb fxyy 55 1.195891 1 Pb fxzz 44 0.102575 1 Pb fxyz 106 0.099301 2 Br dyy Vector 105 Occ=0.000000D+00 E= 2.018767D+00 MO Center= -2.0D-01, -1.1D-08, -1.1D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 -1.745208 2 Br fxxy 41 1.716779 1 Pb fxxy 111 1.698097 2 Br fxxz 42 -1.670428 1 Pb fxxz 51 -1.395660 1 Pb fxxy 52 1.357979 1 Pb fxxz 120 1.240170 2 Br fxxy 121 -1.206679 2 Br fxxz 74 1.006145 2 Br py 75 -0.979003 2 Br pz Vector 106 Occ=0.000000D+00 E= 2.033058D+00 MO Center= 1.2D+00, 1.9D-07, 1.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 48.594395 1 Pb s 5 -16.107998 1 Pb s 34 -13.192148 1 Pb dxx 37 -12.109510 1 Pb dyy 39 -12.109665 1 Pb dzz 28 -5.781353 1 Pb dxx 73 -5.699188 2 Br px 4 -5.623255 1 Pb s 31 -5.149582 1 Pb dyy 33 -5.149526 1 Pb dzz Vector 107 Occ=0.000000D+00 E= 2.039948D+00 MO Center= -3.3D-01, -3.2D-07, -3.3D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.778479 1 Pb fxxz 41 1.730464 1 Pb fxxy 111 -1.585009 2 Br fxxz 110 -1.542209 2 Br fxxy 52 -1.393795 1 Pb fxxz 51 -1.356166 1 Pb fxxy 121 1.185664 2 Br fxxz 120 1.153664 2 Br fxxy 75 0.892045 2 Br pz 74 0.867932 2 Br py Vector 108 Occ=0.000000D+00 E= 2.056674D+00 MO Center= 1.4D-01, 1.3D-07, 1.4D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 96.372201 1 Pb s 5 -31.571554 1 Pb s 37 -23.123237 1 Pb dyy 39 -23.123467 1 Pb dzz 34 -21.997165 1 Pb dxx 65 -10.629984 2 Br s 28 -9.590921 1 Pb dxx 31 -9.607060 1 Pb dyy 33 -9.606957 1 Pb dzz 4 -9.282431 1 Pb s Vector 109 Occ=0.000000D+00 E= 2.125333D+00 MO Center= 2.0D+00, 2.0D-08, 2.1D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.246952 2 Br py 75 -18.736068 2 Br pz 71 11.020985 2 Br py 72 -10.728448 2 Br pz 77 -6.420867 2 Br py 78 6.250434 2 Br pz 120 -6.212085 2 Br fxxy 125 -6.093873 2 Br fyyy 127 -6.091515 2 Br fyzz 121 6.047190 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.128068D+00 MO Center= 2.0D+00, 1.5D-07, 1.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.232184 2 Br pz 74 18.721692 2 Br py 72 11.013154 2 Br pz 71 10.720825 2 Br py 78 -6.418852 2 Br pz 77 -6.248472 2 Br py 121 -6.199285 2 Br fxxz 126 -6.100617 2 Br fyyz 128 -6.097263 2 Br fzzz 120 -6.034737 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.216652D+00 MO Center= 3.4D-01, 2.8D-08, 2.8D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 18.759926 2 Br px 70 10.730770 2 Br px 122 -6.464078 2 Br fxyy 124 -6.465036 2 Br fxzz 76 -6.325440 2 Br px 119 -5.770882 2 Br fxxx 79 5.607136 2 Br px 112 -5.447675 2 Br fxyy 114 -5.446776 2 Br fxzz 109 -5.335168 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.258462D+00 MO Center= 1.3D+00, -9.3D-08, -9.6D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 29.625620 1 Pb s 73 -18.568819 2 Br px 65 -17.343361 2 Br s 5 -11.503308 1 Pb s 70 -10.595442 2 Br px 119 7.635898 2 Br fxxx 37 -7.275857 1 Pb dyy 39 -7.275967 1 Pb dzz 76 6.164248 2 Br px 34 -6.013397 1 Pb dxx Vector 113 Occ=0.000000D+00 E= 3.897448D+00 MO Center= -9.2D-01, 1.4D-10, 1.7D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.055651 1 Pb py 15 -5.891764 1 Pb pz 58 -3.281477 1 Pb fyzz 51 -3.264469 1 Pb fxxy 56 -3.273363 1 Pb fyyy 57 3.193361 1 Pb fyyz 52 3.176123 1 Pb fxxz 59 3.184549 1 Pb fzzz 41 -2.498982 1 Pb fxxy 46 -2.501613 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.931592D+00 MO Center= -9.2D-01, 1.6D-06, 1.7D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.039092 1 Pb pz 14 5.875637 1 Pb py 52 -3.260633 1 Pb fxxz 57 -3.255394 1 Pb fyyz 59 -3.264862 1 Pb fzzz 51 -3.172377 1 Pb fxxy 56 -3.176756 1 Pb fyyy 58 -3.166482 1 Pb fyzz 47 -2.508281 1 Pb fyyz 42 -2.487651 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.931765D+00 MO Center= -5.6D-01, -1.6D-06, -1.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 12.930991 2 Br px 13 -8.351997 1 Pb px 70 6.889951 2 Br px 50 4.869621 1 Pb fxxx 112 -4.841579 2 Br fxyy 114 -4.841530 2 Br fxzz 53 4.750841 1 Pb fxyy 55 4.750637 1 Pb fxzz 109 -4.589591 2 Br fxxx 16 -3.457816 1 Pb px Vector 116 Occ=0.000000D+00 E= 4.279574D+00 MO Center= 1.4D+00, 2.6D-05, 2.7D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.782775 2 Br px 70 12.178345 2 Br px 109 -8.347696 2 Br fxxx 112 -8.184290 2 Br fxyy 114 -8.184289 2 Br fxzz 64 -6.364578 2 Br s 65 6.135902 2 Br s 122 -5.933570 2 Br fxyy 124 -5.933566 2 Br fxzz 119 -5.529722 2 Br fxxx Vector 117 Occ=0.000000D+00 E= 4.281083D+00 MO Center= 2.0D+00, -6.0D-09, 4.4D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.563721 2 Br py 75 -26.806159 2 Br pz 71 14.729511 2 Br py 72 -14.324684 2 Br pz 110 -9.967118 2 Br fxxy 115 -9.974618 2 Br fyyy 117 -9.974142 2 Br fyzz 111 9.693183 2 Br fxxz 116 9.699969 2 Br fyyz 118 9.700492 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.282434D+00 MO Center= 2.0D+00, -2.7D-05, -2.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.588905 2 Br pz 74 26.830694 2 Br py 72 14.744123 2 Br pz 71 14.338919 2 Br py 111 -9.974275 2 Br fxxz 116 -9.981714 2 Br fyyz 118 -9.981269 2 Br fzzz 110 -9.700155 2 Br fxxy 115 -9.706946 2 Br fyyy 117 -9.707425 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.366975D+00 MO Center= 2.1D+00, 9.2D-07, 9.5D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.954038 2 Br px 70 17.168589 2 Br px 109 -11.325926 2 Br fxxx 112 -11.314639 2 Br fxyy 114 -11.314692 2 Br fxzz 119 -8.680746 2 Br fxxx 122 -8.481431 2 Br fxyy 124 -8.481387 2 Br fxzz 76 -7.695114 2 Br px 79 4.472000 2 Br px Vector 120 Occ=0.000000D+00 E= 5.001353D+00 MO Center= -8.6D-01, 1.5D-11, 1.9D-11, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 86.270010 1 Pb s 4 -29.712336 1 Pb s 37 -20.628898 1 Pb dyy 39 -20.628881 1 Pb dzz 34 -20.157922 1 Pb dxx 5 -18.209889 1 Pb s 3 13.394261 1 Pb s 28 -11.705819 1 Pb dxx 31 -11.677139 1 Pb dyy 33 -11.677255 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.142296D+00 MO Center= 1.9D+00, -4.9D-09, -5.1D-09, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.846514 2 Br s 65 40.960689 2 Br s 62 36.397396 2 Br s 64 -20.771671 2 Br s 97 -18.687678 2 Br dxx 100 -18.328375 2 Br dyy 102 -18.328375 2 Br dzz 94 -13.386398 2 Br dyy 96 -13.386402 2 Br dzz 91 -13.216656 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.519518D+01 MO Center= -9.1D-01, 2.6D-11, 2.7D-11, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.883057 1 Pb s 6 -39.219037 1 Pb s 5 29.914261 1 Pb s 3 -19.233452 1 Pb s 22 -16.255101 1 Pb dxx 25 -16.245579 1 Pb dyy 27 -16.245569 1 Pb dzz 37 9.344809 1 Pb dyy 39 9.344804 1 Pb dzz 34 9.126658 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901874D+01 MO Center= -9.2D-01, 1.4D-13, 2.7D-13, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.179517 1 Pb py 15 -1.147661 1 Pb pz 8 -1.031077 1 Pb py 9 1.003230 1 Pb pz 41 -0.705850 1 Pb fxxy 46 -0.705478 1 Pb fyyy 48 -0.705251 1 Pb fyzz 42 0.686787 1 Pb fxxz 47 0.686184 1 Pb fyyz 49 0.686432 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902631D+01 MO Center= -9.2D-01, -5.2D-11, -5.4D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.180891 1 Pb pz 14 1.148998 1 Pb py 9 -1.031179 1 Pb pz 8 -1.003330 1 Pb py 42 -0.706487 1 Pb fxxz 47 -0.706262 1 Pb fyyz 49 -0.706098 1 Pb fzzz 41 -0.687407 1 Pb fxxy 46 -0.687024 1 Pb fyyy 48 -0.687201 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.905470D+01 MO Center= -9.2D-01, 7.4D-11, 7.5D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.745381 1 Pb px 6 1.610093 1 Pb s 7 1.440156 1 Pb px 40 1.024062 1 Pb fxxx 43 1.023644 1 Pb fxyy 45 1.023653 1 Pb fxzz 50 0.968626 1 Pb fxxx 53 0.968830 1 Pb fxyy 55 0.968825 1 Pb fxzz 10 -0.922781 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.680220D+01 MO Center= -9.2D-01, 1.1D-11, 1.1D-11, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.108861 1 Pb s 5 25.864272 1 Pb s 6 -15.279769 1 Pb s 22 -14.791017 1 Pb dxx 25 -14.787459 1 Pb dyy 27 -14.787457 1 Pb dzz 2 -14.170408 1 Pb s 3 -10.713548 1 Pb s 1 6.417750 1 Pb s 37 3.637758 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.848728D+01 MO Center= 2.0D+00, 6.4D-12, 6.6D-12, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.648627 2 Br s 85 -15.977647 2 Br dxx 88 -15.975648 2 Br dyy 90 -15.975648 2 Br dzz 61 15.331268 2 Br s 64 13.056539 2 Br s 63 5.344473 2 Br s 91 -4.114451 2 Br dxx 94 -4.127261 2 Br dyy 96 -4.127261 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.324024D+02 MO Center= -9.2D-01, 1.2D-13, 1.3D-13, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.277686 1 Pb s 5 11.107231 1 Pb s 2 -7.508572 1 Pb s 22 -6.389531 1 Pb dxx 25 -6.388333 1 Pb dyy 27 -6.388333 1 Pb dzz 6 -5.350017 1 Pb s 1 4.920569 1 Pb s 3 -4.063979 1 Pb s 37 1.273204 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856543D+02 MO Center= 2.0D+00, -3.5D-13, -3.6D-13, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001033 2 Br s 62 0.025633 2 Br s Vector 2 Occ=1.000000D+00 E=-6.361087D+01 MO Center= 2.0D+00, -3.6D-10, -3.7D-10, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949820 2 Br s 62 -0.097167 2 Br s 65 -0.050469 2 Br s 85 0.049079 2 Br dxx 88 0.049004 2 Br dyy 90 0.049004 2 Br dzz 63 -0.047401 2 Br s 64 -0.031418 2 Br s 91 0.025917 2 Br dxx 94 0.025896 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.743369D+01 MO Center= 2.0D+00, -1.1D-11, -1.1D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000527 2 Br px Vector 4 Occ=1.000000D+00 E=-5.743275D+01 MO Center= 2.0D+00, -1.1D-11, -1.2D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717010 2 Br py 69 -0.697647 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.743247D+01 MO Center= 2.0D+00, 3.3D-10, 3.4D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717010 2 Br pz 68 0.697647 2 Br py Vector 6 Occ=1.000000D+00 E=-9.265118D+00 MO Center= 2.0D+00, -5.9D-09, -6.0D-09, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943601 2 Br s 64 0.059406 2 Br s 65 0.034688 2 Br s Vector 7 Occ=1.000000D+00 E=-7.088262D+00 MO Center= 2.0D+00, -2.2D-09, -2.3D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023814 2 Br px 73 0.093374 2 Br px 112 -0.034930 2 Br fxyy 114 -0.034932 2 Br fxzz 109 -0.033789 2 Br fxxx 76 0.027127 2 Br px 119 -0.025663 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.079118D+00 MO Center= 2.0D+00, -2.0D-09, -2.1D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726601 2 Br py 72 -0.706977 2 Br pz 74 0.051718 2 Br py 75 -0.050321 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.078268D+00 MO Center= 2.0D+00, 3.1D-09, 3.2D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726511 2 Br pz 71 0.706889 2 Br py 75 0.051492 2 Br pz 74 0.050101 2 Br py Vector 10 Occ=1.000000D+00 E=-5.964997D+00 MO Center= -9.2D-01, -1.2D-09, -1.2D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000272 1 Pb s 2 0.961930 1 Pb s 4 -0.415219 1 Pb s 1 -0.295758 1 Pb s 6 -0.192257 1 Pb s 37 0.046331 1 Pb dyy 39 0.046337 1 Pb dzz 34 0.045304 1 Pb dxx 5 -0.041813 1 Pb s 28 0.041005 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.767683D+00 MO Center= -9.2D-01, -5.9D-10, -6.0D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802531 1 Pb py 12 -0.780860 1 Pb pz 8 -0.201300 1 Pb py 9 0.195864 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.766857D+00 MO Center= -9.2D-01, 1.7D-10, 1.8D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119559 1 Pb px 7 -0.280880 1 Pb px 13 0.025894 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.750770D+00 MO Center= -9.2D-01, 4.5D-10, 4.7D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804050 1 Pb pz 11 0.782338 1 Pb py 9 -0.201628 1 Pb pz 8 -0.196184 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.125622D+00 MO Center= 2.0D+00, 7.4D-10, 7.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971135 2 Br dxx 88 -0.486114 2 Br dyy 90 -0.485097 2 Br dzz 91 0.064219 2 Br dxx 94 -0.045527 2 Br dyy 96 -0.045448 2 Br dzz 65 0.039449 2 Br s 89 0.037145 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.120548D+00 MO Center= 2.0D+00, 2.9D-10, 3.0D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206116 2 Br dxy 87 -1.173540 2 Br dxz 92 0.089181 2 Br dxy 93 -0.086773 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.119866D+00 MO Center= 2.0D+00, 1.4D-09, 1.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206156 2 Br dxz 86 1.173579 2 Br dxy 93 0.089077 2 Br dxz 92 0.086671 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.108335D+00 MO Center= 2.0D+00, 1.5D-09, 1.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840703 2 Br dyy 90 -0.840703 2 Br dzz 94 0.063306 2 Br dyy 96 -0.063306 2 Br dzz 89 0.046019 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.108327D+00 MO Center= 2.0D+00, 1.6D-09, 1.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680996 2 Br dyz 95 0.126578 2 Br dyz 90 0.033748 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.213760D+00 MO Center= -9.0D-01, -1.1D-09, -1.1D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799916 1 Pb dxx 26 0.750824 1 Pb dyz 25 -0.409879 1 Pb dyy 27 -0.389323 1 Pb dzz 28 0.133014 1 Pb dxx 32 0.117293 1 Pb dyz 31 -0.061658 1 Pb dyy 33 -0.058447 1 Pb dzz 63 0.034628 2 Br s 6 -0.028310 1 Pb s Vector 20 Occ=1.000000D+00 E=-1.212402D+00 MO Center= -9.2D-01, 1.9D-09, 1.9D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.133882 1 Pb dxy 24 -1.103263 1 Pb dxz 29 0.177788 1 Pb dxy 30 -0.172987 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.195743D+00 MO Center= -9.2D-01, 3.3D-09, 3.4D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794485 1 Pb dyy 27 -0.794485 1 Pb dzz 31 0.117985 1 Pb dyy 33 -0.117985 1 Pb dzz 26 0.043502 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.195380D+00 MO Center= -9.2D-01, 1.5D-08, 1.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138635 1 Pb dxz 23 1.107888 1 Pb dxy 30 0.170317 1 Pb dxz 29 0.165718 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.191019D+00 MO Center= -9.1D-01, -2.0D-10, -2.1D-10, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.398165 1 Pb dyz 22 -0.434262 1 Pb dxx 27 0.233086 1 Pb dzz 32 0.206368 1 Pb dyz 25 0.194808 1 Pb dyy 6 -0.079034 1 Pb s 28 -0.057344 1 Pb dxx 33 0.043417 1 Pb dzz 31 0.037767 1 Pb dyy 3 0.027921 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.025655D+00 MO Center= 1.9D+00, -4.7D-08, -4.8D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.598975 2 Br s 65 0.290934 2 Br s 64 0.266063 2 Br s 22 -0.083868 1 Pb dxx 6 0.061459 1 Pb s 3 -0.058175 1 Pb s 5 0.056972 1 Pb s 73 -0.052703 2 Br px 27 0.044133 1 Pb dzz 25 0.043554 1 Pb dyy Vector 25 Occ=1.000000D+00 E=-7.354635D-01 MO Center= -7.6D-01, 1.6D-07, 1.6D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.356907 1 Pb s 3 -0.707696 1 Pb s 5 0.501008 1 Pb s 2 0.441437 1 Pb s 4 -0.316275 1 Pb s 37 -0.226844 1 Pb dyy 39 -0.226828 1 Pb dzz 34 -0.216542 1 Pb dxx 1 -0.121124 1 Pb s 65 -0.099999 2 Br s Vector 26 Occ=1.000000D+00 E=-5.670423D-01 MO Center= 1.9D+00, -2.0D-08, -2.0D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285942 2 Br py 75 -0.278220 2 Br pz 77 0.250793 2 Br py 78 -0.244020 2 Br pz 80 0.170107 2 Br py 81 -0.165513 2 Br pz 120 0.078767 2 Br fxxy 121 -0.076639 2 Br fxxz 71 -0.076042 2 Br py 72 0.073988 2 Br pz Vector 27 Occ=1.000000D+00 E=-5.644358D-01 MO Center= 1.9D+00, 3.0D-07, 3.1D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.297028 2 Br pz 74 0.289006 2 Br py 78 0.248941 2 Br pz 77 0.242218 2 Br py 81 0.171556 2 Br pz 80 0.166923 2 Br py 121 0.073292 2 Br fxxz 120 0.071312 2 Br fxxy 72 -0.070758 2 Br pz 71 -0.068847 2 Br py Vector 28 Occ=0.000000D+00 E=-3.961216D-01 MO Center= 1.2D+00, -3.8D-07, -3.9D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.323492 1 Pb s 16 -0.302346 1 Pb px 76 0.291924 2 Br px 73 0.235341 2 Br px 10 0.208153 1 Pb px 79 0.199947 2 Br px 3 -0.144345 1 Pb s 70 -0.134809 2 Br px 13 -0.119923 1 Pb px 119 0.113563 2 Br fxxx Vector 29 Occ=0.000000D+00 E=-2.867178D-01 MO Center= -8.8D-01, 2.1D-08, 2.2D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485270 1 Pb py 18 -0.472168 1 Pb pz 11 -0.285424 1 Pb py 12 0.277717 1 Pb pz 20 0.186755 1 Pb py 21 -0.181713 1 Pb pz 14 0.160842 1 Pb py 15 -0.156500 1 Pb pz 74 -0.080208 2 Br py 75 0.078041 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.678016D-01 MO Center= -9.3D-01, -6.4D-08, -6.6D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.648344 1 Pb pz 17 0.630838 1 Pb py 12 -0.267217 1 Pb pz 11 -0.260002 1 Pb py 21 0.204427 1 Pb pz 20 0.198907 1 Pb py 15 0.180627 1 Pb pz 14 0.175750 1 Pb py 57 -0.163212 1 Pb fyyz 58 -0.161654 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.274140D-01 MO Center= -5.9D-01, -5.9D-07, -6.1D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.057885 1 Pb s 16 0.699446 1 Pb px 19 0.401379 1 Pb px 10 -0.344863 1 Pb px 79 0.315665 2 Br px 65 -0.307039 2 Br s 34 -0.294251 1 Pb dxx 37 -0.224587 1 Pb dyy 39 -0.225441 1 Pb dzz 13 0.194103 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.373672D-01 MO Center= 3.1D-02, 1.6D-06, 1.7D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.618635 1 Pb s 66 -3.079294 2 Br s 5 -0.974414 1 Pb s 39 -0.978885 1 Pb dzz 37 -0.970801 1 Pb dyy 82 0.768540 2 Br px 34 -0.714187 1 Pb dxx 106 0.698993 2 Br dyy 108 0.698466 2 Br dzz 103 0.599456 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.999338D-02 MO Center= 3.1D+00, 2.9D-07, 3.0D-07, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.549679 1 Pb s 66 1.313250 2 Br s 82 0.996225 2 Br px 73 -0.675971 2 Br px 79 -0.669984 2 Br px 5 -0.641703 1 Pb s 39 -0.553214 1 Pb dzz 37 -0.545816 1 Pb dyy 119 0.338308 2 Br fxxx 70 -0.289380 2 Br px Vector 34 Occ=0.000000D+00 E=-7.484138D-02 MO Center= 1.9D+00, 9.8D-08, 1.0D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.950590 2 Br py 84 -0.924866 2 Br pz 80 -0.633802 2 Br py 81 0.616652 2 Br pz 74 -0.475860 2 Br py 75 0.462987 2 Br pz 17 -0.296023 1 Pb py 18 0.288019 1 Pb pz 125 0.249190 2 Br fyyy 127 0.249438 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.301307D-02 MO Center= 1.8D+00, -3.3D-07, -3.4D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.974883 2 Br pz 83 0.948503 2 Br py 81 -0.593439 2 Br pz 80 -0.577379 2 Br py 75 -0.364636 2 Br pz 74 -0.354764 2 Br py 36 0.336980 1 Pb dxz 35 0.327870 1 Pb dxy 126 0.198947 2 Br fyyz 128 0.199747 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-4.885097D-02 MO Center= -1.3D+00, -1.4D-06, -1.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.644496 1 Pb px 6 1.473610 1 Pb s 103 -0.811545 2 Br dxx 79 0.655225 2 Br px 16 -0.610305 1 Pb px 39 -0.406211 1 Pb dzz 37 -0.399391 1 Pb dyy 5 -0.365380 1 Pb s 10 0.269324 1 Pb px 38 -0.248880 1 Pb dyz Vector 37 Occ=0.000000D+00 E=-4.488429D-02 MO Center= -1.1D+00, -1.7D-06, -1.8D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.045300 1 Pb py 21 -1.017100 1 Pb pz 17 -0.773960 1 Pb py 18 0.753079 1 Pb pz 35 -0.597891 1 Pb dxy 36 0.581765 1 Pb dxz 83 -0.384449 2 Br py 84 0.374071 2 Br pz 104 0.347783 2 Br dxy 105 -0.338405 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.989467D-02 MO Center= -3.6D-01, 1.9D-06, 1.9D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.867199 1 Pb dyy 39 -0.867216 1 Pb dzz 106 0.295732 2 Br dyy 108 -0.295734 2 Br dzz 31 -0.187532 1 Pb dyy 33 0.187528 1 Pb dzz 25 -0.140250 1 Pb dyy 27 0.140250 1 Pb dzz 38 0.047486 1 Pb dyz 94 0.042254 2 Br dyy Vector 39 Occ=0.000000D+00 E=-3.806652D-02 MO Center= -7.6D-01, -3.5D-07, -3.6D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.788436 1 Pb dxz 35 0.767167 1 Pb dxy 21 -0.710491 1 Pb pz 20 -0.691334 1 Pb py 18 0.446576 1 Pb pz 17 0.434537 1 Pb py 105 -0.432064 2 Br dxz 104 -0.420409 2 Br dxy 75 0.189427 2 Br pz 74 0.184314 2 Br py Vector 40 Occ=0.000000D+00 E=-3.774534D-02 MO Center= -3.2D-01, 1.2D-06, 1.2D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.623759 1 Pb dyz 6 -1.242469 1 Pb s 5 0.834304 1 Pb s 107 0.580599 2 Br dyz 39 0.560934 1 Pb dzz 66 -0.546071 2 Br s 37 0.516481 1 Pb dyy 19 0.498784 1 Pb px 82 0.456517 2 Br px 34 0.371274 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-7.080899D-03 MO Center= 7.0D-01, -6.3D-07, -6.5D-07, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.845663 1 Pb py 17 0.824581 1 Pb py 21 0.822846 1 Pb pz 18 -0.802331 1 Pb pz 35 -0.660947 1 Pb dxy 36 0.643115 1 Pb dxz 104 0.535937 2 Br dxy 105 -0.521473 2 Br dxz 83 0.461115 2 Br py 84 -0.448674 2 Br pz Vector 42 Occ=0.000000D+00 E= 8.756435D-04 MO Center= 2.9D-01, 9.3D-07, 9.6D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.049980 1 Pb pz 20 1.021648 1 Pb py 18 -0.899789 1 Pb pz 17 -0.875512 1 Pb py 36 0.565428 1 Pb dxz 35 0.550168 1 Pb dxy 84 -0.523689 2 Br pz 83 -0.509558 2 Br py 105 -0.396362 2 Br dxz 104 -0.385670 2 Br dxy Vector 43 Occ=0.000000D+00 E= 2.603070D-02 MO Center= 3.1D-01, -4.2D-07, -4.3D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.278080 1 Pb s 65 -2.556323 2 Br s 5 -2.169120 1 Pb s 37 -2.114375 1 Pb dyy 39 -2.115996 1 Pb dzz 16 1.130259 1 Pb px 82 -0.674895 2 Br px 107 0.635186 2 Br dyz 108 0.584704 2 Br dzz 19 -0.571545 1 Pb px Vector 44 Occ=0.000000D+00 E= 4.552720D-02 MO Center= 1.3D+00, 1.3D-07, 1.4D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.769694 2 Br dyy 108 -0.769672 2 Br dzz 37 -0.550791 1 Pb dyy 39 0.550757 1 Pb dzz 31 0.110604 1 Pb dyy 33 -0.110606 1 Pb dzz 53 0.100168 1 Pb fxyy 55 -0.100171 1 Pb fxzz 94 0.095288 2 Br dyy 96 -0.095285 2 Br dzz Vector 45 Occ=0.000000D+00 E= 4.889108D-02 MO Center= 1.0D+00, 1.8D-07, 1.8D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.400638 2 Br dyz 6 1.339758 1 Pb s 65 -1.176144 2 Br s 38 1.132513 1 Pb dyz 37 -0.533775 1 Pb dyy 39 -0.502790 1 Pb dzz 66 -0.483912 2 Br s 106 0.414047 2 Br dyy 5 -0.379906 1 Pb s 16 0.379579 1 Pb px Vector 46 Occ=0.000000D+00 E= 9.446061D-02 MO Center= 2.3D+00, -4.2D-06, -4.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.996696 1 Pb s 103 -1.951368 2 Br dxx 65 1.842012 2 Br s 16 1.632324 1 Pb px 82 1.226232 2 Br px 66 1.090025 2 Br s 79 -1.062597 2 Br px 19 -0.924826 1 Pb px 73 -0.905316 2 Br px 122 0.647286 2 Br fxyy Vector 47 Occ=0.000000D+00 E= 1.042226D-01 MO Center= 8.7D-01, -2.3D-06, -2.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.088173 1 Pb s 66 5.893146 2 Br s 5 -3.757135 1 Pb s 65 3.243697 2 Br s 37 -3.058429 1 Pb dyy 39 -3.055180 1 Pb dzz 34 -2.751934 1 Pb dxx 106 -2.426541 2 Br dyy 108 -2.428930 2 Br dzz 103 -2.037649 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.201667D-01 MO Center= 9.1D-01, 1.4D-06, 1.4D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.573343 1 Pb dxz 35 1.530830 1 Pb dxy 105 1.448740 2 Br dxz 104 1.409594 2 Br dxy 84 -0.635843 2 Br pz 83 -0.618661 2 Br py 75 0.547245 2 Br pz 74 0.532455 2 Br py 21 0.487019 1 Pb pz 20 0.473860 1 Pb py Vector 49 Occ=0.000000D+00 E= 1.262946D-01 MO Center= 8.9D-01, -1.5D-07, -1.5D-07, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.501679 1 Pb dxy 36 -1.461101 1 Pb dxz 104 1.366535 2 Br dxy 105 -1.329609 2 Br dxz 83 -0.684858 2 Br py 84 0.666353 2 Br pz 74 0.633892 2 Br py 75 -0.616765 2 Br pz 20 0.549572 1 Pb py 21 -0.534722 1 Pb pz Vector 50 Occ=0.000000D+00 E= 1.501258D-01 MO Center= 5.2D-01, 2.5D-06, 2.6D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.282894 1 Pb s 34 -4.723074 1 Pb dxx 5 -3.913048 1 Pb s 37 -2.649449 1 Pb dyy 39 -2.647747 1 Pb dzz 103 1.658720 2 Br dxx 73 1.638803 2 Br px 119 -1.203007 2 Br fxxx 19 -1.064059 1 Pb px 106 1.054313 2 Br dyy Vector 51 Occ=0.000000D+00 E= 1.792927D-01 MO Center= 1.5D+00, 9.9D-08, 1.0D-07, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.908520 2 Br py 81 -2.829464 2 Br pz 74 2.180711 2 Br py 75 -2.121435 2 Br pz 125 -1.544528 2 Br fyyy 127 -1.542178 2 Br fyzz 126 1.500057 2 Br fyyz 128 1.502613 2 Br fzzz 120 -1.478967 2 Br fxxy 121 1.438767 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.794685D-01 MO Center= 1.7D+00, 9.3D-07, 9.5D-07, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.967802 2 Br pz 80 2.887154 2 Br py 75 2.243627 2 Br pz 74 2.182661 2 Br py 126 -1.586306 2 Br fyyz 128 -1.583294 2 Br fzzz 125 -1.540186 2 Br fyyy 127 -1.543453 2 Br fyzz 121 -1.514357 2 Br fxxz 120 -1.473206 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.669763D-01 MO Center= 1.8D-01, -6.4D-07, -6.6D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.850558 1 Pb s 79 -6.492721 2 Br px 34 -5.042278 1 Pb dxx 5 -4.194195 1 Pb s 103 3.272120 2 Br dxx 37 -2.727849 1 Pb dyy 39 -2.726367 1 Pb dzz 73 -2.358277 2 Br px 122 2.191904 2 Br fxyy 124 2.191726 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.207093D-01 MO Center= -9.8D-01, 4.5D-07, 4.7D-07, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.399575 1 Pb pz 17 3.307736 1 Pb py 52 -1.766552 1 Pb fxxz 51 -1.718828 1 Pb fxxy 59 -1.558011 1 Pb fzzz 56 -1.519253 1 Pb fyyy 57 -1.439762 1 Pb fyyz 58 -1.390872 1 Pb fyzz 21 -1.256409 1 Pb pz 20 -1.222469 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.458900D-01 MO Center= 1.5D-01, 1.2D-08, 1.2D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.139224 1 Pb px 79 6.338589 2 Br px 65 -4.543782 2 Br s 34 4.012092 1 Pb dxx 103 -2.409735 2 Br dxx 50 -1.973181 1 Pb fxxx 5 1.952617 1 Pb s 6 -1.956319 1 Pb s 122 -1.593695 2 Br fxyy 124 -1.592369 2 Br fxzz Vector 56 Occ=0.000000D+00 E= 3.506821D-01 MO Center= -9.4D-01, 2.8D-08, 2.8D-08, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.243820 1 Pb py 18 -3.156188 1 Pb pz 51 -1.761664 1 Pb fxxy 52 1.714074 1 Pb fxxz 58 -1.493285 1 Pb fyzz 57 1.465494 1 Pb fyyz 56 -1.344815 1 Pb fyyy 59 1.304301 1 Pb fzzz 20 -1.142162 1 Pb py 21 1.111306 1 Pb pz Vector 57 Occ=0.000000D+00 E= 3.988082D-01 MO Center= 1.2D+00, 9.7D-08, 1.0D-07, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.398891 2 Br dxy 105 -1.361130 2 Br dxz 98 -1.142513 2 Br dxy 99 1.111674 2 Br dxz 120 0.954701 2 Br fxxy 121 -0.928930 2 Br fxxz 17 0.749832 1 Pb py 18 -0.729589 1 Pb pz 58 -0.625024 1 Pb fyzz 57 0.621632 1 Pb fyyz Vector 58 Occ=0.000000D+00 E= 4.027815D-01 MO Center= 1.3D+00, 1.5D-06, 1.5D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.423474 2 Br dxz 104 1.385049 2 Br dxy 99 -1.223529 2 Br dxz 98 -1.190500 2 Br dxy 121 0.950165 2 Br fxxz 120 0.924518 2 Br fxxy 52 0.553307 1 Pb fxxz 75 -0.551323 2 Br pz 51 0.538372 1 Pb fxxy 74 -0.536440 2 Br py Vector 59 Occ=0.000000D+00 E= 4.379719D-01 MO Center= 7.4D-02, -4.6D-08, -4.7D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.798538 1 Pb fxyz 16 1.596012 1 Pb px 123 -1.364560 2 Br fxyz 65 -1.013042 2 Br s 101 -0.958254 2 Br dyz 79 0.878212 2 Br px 34 0.862145 1 Pb dxx 103 -0.668370 2 Br dxx 6 -0.647185 1 Pb s 107 0.562310 2 Br dyz Vector 60 Occ=0.000000D+00 E= 4.400115D-01 MO Center= 9.4D-02, -1.3D-07, -1.3D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.404561 1 Pb fxyy 55 -1.404570 1 Pb fxzz 122 -0.693801 2 Br fxyy 124 0.693802 2 Br fxzz 100 -0.524107 2 Br dyy 102 0.524108 2 Br dzz 106 0.317588 2 Br dyy 108 -0.317585 2 Br dzz 43 0.215569 1 Pb fxyy 45 -0.215570 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.592639D-01 MO Center= 1.7D+00, -3.8D-08, -3.9D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.092756 2 Br dyz 107 -1.764554 2 Br dyz 54 1.186483 1 Pb fxyz 16 1.099087 1 Pb px 123 -0.996894 2 Br fxyz 6 0.789849 1 Pb s 79 0.563801 2 Br px 65 -0.544419 2 Br s 103 -0.469911 2 Br dxx 53 -0.347526 1 Pb fxyy Vector 62 Occ=0.000000D+00 E= 4.594325D-01 MO Center= 1.6D+00, -3.2D-08, -3.3D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.027367 2 Br dyy 102 -1.027625 2 Br dzz 106 -0.873859 2 Br dyy 108 0.873025 2 Br dzz 53 0.695130 1 Pb fxyy 55 -0.693050 1 Pb fxzz 122 -0.561006 2 Br fxyy 124 0.561199 2 Br fxzz 88 -0.138979 2 Br dyy 90 0.138912 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.723773D-01 MO Center= 1.1D+00, -1.8D-07, -1.8D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.223382 1 Pb px 6 3.926257 1 Pb s 65 -3.334153 2 Br s 79 2.277905 2 Br px 103 -2.249637 2 Br dxx 97 1.803229 2 Br dxx 55 -1.775461 1 Pb fxzz 53 -1.754826 1 Pb fxyy 73 -1.499233 2 Br px 5 -1.297957 1 Pb s Vector 64 Occ=0.000000D+00 E= 4.747872D-01 MO Center= -8.3D-01, 4.8D-08, 4.9D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.488572 1 Pb fyyz 58 -1.362172 1 Pb fyzz 59 -0.624625 1 Pb fzzz 56 0.585958 1 Pb fyyy 98 0.230286 2 Br dxy 17 -0.228235 1 Pb py 47 0.224632 1 Pb fyyz 99 -0.224226 2 Br dxz 18 0.222218 1 Pb pz 104 -0.210889 2 Br dxy Vector 65 Occ=0.000000D+00 E= 4.748909D-01 MO Center= -8.5D-01, 1.5D-07, 1.5D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.676361 1 Pb fyzz 57 1.554212 1 Pb fyyz 56 -0.446756 1 Pb fyyy 59 -0.403048 1 Pb fzzz 48 0.267919 1 Pb fyzz 47 0.249071 1 Pb fyyz 127 0.221206 2 Br fyzz 126 0.205762 2 Br fyyz 99 0.187228 2 Br dxz 98 0.182365 2 Br dxy Vector 66 Occ=0.000000D+00 E= 5.144172D-01 MO Center= 1.1D+00, -1.2D-08, -1.3D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.278491 2 Br dxy 99 -1.243968 2 Br dxz 104 -1.028715 2 Br dxy 105 1.000937 2 Br dxz 120 0.966554 2 Br fxxy 121 -0.940456 2 Br fxxz 74 -0.883816 2 Br py 75 0.859951 2 Br pz 51 0.645525 1 Pb fxxy 52 -0.628095 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.235917D-01 MO Center= 1.0D+00, -4.9D-07, -5.0D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.217366 2 Br dxz 98 1.184495 2 Br dxy 121 1.043241 2 Br fxxz 120 1.015071 2 Br fxxy 105 -0.986252 2 Br dxz 104 -0.959622 2 Br dxy 75 -0.851070 2 Br pz 74 -0.828089 2 Br py 52 0.656602 1 Pb fxxz 51 0.638871 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.222937D-01 MO Center= 1.9D+00, 1.9D-07, 1.9D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.174187 2 Br fyyz 127 1.388513 2 Br fyzz 128 -0.745975 2 Br fzzz 125 -0.498014 2 Br fyyy 116 -0.307917 2 Br fyyz 57 -0.221337 1 Pb fyyz 117 -0.206038 2 Br fyzz 58 -0.151605 1 Pb fyzz 118 0.093104 2 Br fzzz 59 0.061906 1 Pb fzzz Vector 69 Occ=0.000000D+00 E= 6.222938D-01 MO Center= 1.9D+00, 1.8D-07, 1.9D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 2.206339 2 Br fyzz 126 -1.441406 2 Br fyyz 125 -0.713849 2 Br fyyy 128 0.445171 2 Br fzzz 117 -0.293712 2 Br fyzz 58 -0.204082 1 Pb fyzz 116 0.182673 2 Br fyyz 57 0.123181 1 Pb fyyz 115 0.107308 2 Br fyyy 56 0.078918 1 Pb fyyy Vector 70 Occ=0.000000D+00 E= 6.463815D-01 MO Center= 8.9D-01, -1.3D-06, -1.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.247818 2 Br s 6 -5.524890 1 Pb s 73 3.492008 2 Br px 5 2.872710 1 Pb s 97 -2.366184 2 Br dxx 119 -2.321068 2 Br fxxx 64 -2.302902 2 Br s 16 2.143413 1 Pb px 66 2.038043 2 Br s 79 1.890562 2 Br px Vector 71 Occ=0.000000D+00 E= 6.568718D-01 MO Center= 1.4D+00, 8.9D-08, 9.2D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.962697 2 Br fxyy 124 -1.962810 2 Br fxzz 53 0.878976 1 Pb fxyy 55 -0.879137 1 Pb fxzz 112 -0.235890 2 Br fxyy 114 0.235763 2 Br fxzz 43 0.206517 1 Pb fxyy 45 -0.206561 1 Pb fxzz 106 -0.157595 2 Br dyy 108 0.157356 2 Br dzz Vector 72 Occ=0.000000D+00 E= 6.582536D-01 MO Center= 1.3D+00, 3.9D-08, 4.0D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.656442 2 Br fxyz 65 -3.070457 2 Br s 54 1.659731 1 Pb fxyz 73 -1.309378 2 Br px 64 0.946060 2 Br s 97 0.919211 2 Br dxx 119 0.882368 2 Br fxxx 66 -0.776695 2 Br s 106 0.707344 2 Br dyy 108 0.699239 2 Br dzz Vector 73 Occ=0.000000D+00 E= 7.174400D-01 MO Center= 1.0D+00, -3.7D-07, -3.8D-07, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 50.180040 1 Pb s 5 -22.027214 1 Pb s 65 18.971080 2 Br s 37 -12.763737 1 Pb dyy 39 -12.764965 1 Pb dzz 34 -11.982922 1 Pb dxx 64 -5.864485 2 Br s 97 -5.127792 2 Br dxx 100 -4.693904 2 Br dyy 102 -4.694333 2 Br dzz Vector 74 Occ=0.000000D+00 E= 7.438359D-01 MO Center= 5.9D-01, -1.6D-06, -1.7D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 45.794336 1 Pb s 5 -21.122775 1 Pb s 34 -13.704618 1 Pb dxx 37 -11.743255 1 Pb dyy 39 -11.746325 1 Pb dzz 65 -9.555334 2 Br s 73 5.330442 2 Br px 103 3.664218 2 Br dxx 64 3.304440 2 Br s 66 -2.967896 2 Br s Vector 75 Occ=0.000000D+00 E= 7.684731D-01 MO Center= -8.5D-01, -2.6D-06, -2.6D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.489636 1 Pb s 65 -10.033658 2 Br s 5 -4.792733 1 Pb s 16 3.762665 1 Pb px 37 -2.916432 1 Pb dyy 39 -2.912713 1 Pb dzz 79 2.840024 2 Br px 64 2.524396 2 Br s 100 2.355336 2 Br dyy 102 2.355795 2 Br dzz Vector 76 Occ=0.000000D+00 E= 7.727070D-01 MO Center= 4.2D-01, 7.1D-06, 7.3D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.467075 2 Br pz 74 5.319271 2 Br py 121 -3.385004 2 Br fxxz 120 -3.293490 2 Br fxxy 72 2.889565 2 Br pz 71 2.811445 2 Br py 126 -2.460239 2 Br fyyz 128 -2.453523 2 Br fzzz 125 -2.387006 2 Br fyyy 127 -2.394285 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.777539D-01 MO Center= 5.4D-01, 2.6D-07, 2.7D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.583846 2 Br py 75 -5.432897 2 Br pz 120 -3.466895 2 Br fxxy 121 3.373173 2 Br fxxz 71 2.948693 2 Br py 72 -2.868980 2 Br pz 125 -2.530406 2 Br fyyy 127 -2.523318 2 Br fyzz 126 2.454495 2 Br fyyz 128 2.462204 2 Br fzzz Vector 78 Occ=0.000000D+00 E= 7.863425D-01 MO Center= -9.6D-01, -2.6D-07, -2.7D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.495746 1 Pb dyy 33 -1.495780 1 Pb dzz 37 -0.856571 1 Pb dyy 39 0.856414 1 Pb dzz 25 -0.711965 1 Pb dyy 27 0.711967 1 Pb dzz 122 -0.166981 2 Br fxyy 124 0.166972 2 Br fxzz 106 0.141676 2 Br dyy 108 -0.141674 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.902387D-01 MO Center= -9.6D-01, -1.2D-07, -1.2D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.331701 1 Pb s 32 -2.973083 1 Pb dyz 5 -2.759605 1 Pb s 34 -1.960548 1 Pb dxx 38 1.718245 1 Pb dyz 37 -1.661959 1 Pb dyy 39 -1.614920 1 Pb dzz 26 1.410587 1 Pb dyz 65 0.589829 2 Br s 33 -0.487719 1 Pb dzz Vector 80 Occ=0.000000D+00 E= 8.114794D-01 MO Center= 1.1D+00, -1.0D-06, -1.1D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.568375 2 Br pz 74 5.417374 2 Br py 126 -3.235570 2 Br fyyz 128 -3.225417 2 Br fzzz 125 -3.137665 2 Br fyyy 127 -3.148683 2 Br fyzz 72 2.944481 2 Br pz 71 2.864633 2 Br py 81 2.847425 2 Br pz 80 2.770207 2 Br py Vector 81 Occ=0.000000D+00 E= 8.119256D-01 MO Center= 1.1D+00, 3.0D-08, 3.1D-08, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.421694 2 Br py 75 -5.274649 2 Br pz 125 -3.169482 2 Br fyyy 127 -3.159095 2 Br fyzz 126 3.072534 2 Br fyyz 128 3.083817 2 Br fzzz 71 2.867853 2 Br py 80 2.809703 2 Br py 72 -2.790072 2 Br pz 81 -2.733503 2 Br pz Vector 82 Occ=0.000000D+00 E= 8.691628D-01 MO Center= 3.6D-01, -5.6D-08, -5.7D-08, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 2.034491 2 Br fxxy 121 -1.979557 2 Br fxxz 29 -1.677499 1 Pb dxy 30 1.632203 1 Pb dxz 74 -1.526538 2 Br py 75 1.485323 2 Br pz 23 0.799683 1 Pb dxy 71 -0.792642 2 Br py 24 -0.778089 1 Pb dxz 72 0.771241 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.798018D-01 MO Center= 1.6D+00, -4.9D-06, -5.0D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.980134 2 Br px 73 8.112302 2 Br px 122 -6.649536 2 Br fxyy 124 -6.650703 2 Br fxzz 6 -5.811835 1 Pb s 34 4.639408 1 Pb dxx 103 -4.386190 2 Br dxx 16 4.357700 1 Pb px 70 4.311122 2 Br px 119 -3.864210 2 Br fxxx Vector 84 Occ=0.000000D+00 E= 8.799475D-01 MO Center= 3.9D-01, 5.0D-06, 5.1D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.079322 2 Br fxxz 120 2.023175 2 Br fxxy 30 -1.647849 1 Pb dxz 29 -1.603354 1 Pb dxy 75 -1.607809 2 Br pz 74 -1.564391 2 Br py 72 -0.835606 2 Br pz 71 -0.813041 2 Br py 24 0.792077 1 Pb dxz 23 0.770689 1 Pb dxy Vector 85 Occ=0.000000D+00 E= 1.148393D+00 MO Center= 4.5D-01, -2.7D-07, -2.8D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.159537 1 Pb s 5 -7.849114 1 Pb s 65 -5.713553 2 Br s 37 -4.251917 1 Pb dyy 39 -4.252215 1 Pb dzz 16 4.087386 1 Pb px 73 -4.105154 2 Br px 34 -3.532948 1 Pb dxx 119 2.645551 2 Br fxxx 53 -2.437585 1 Pb fxyy Vector 86 Occ=0.000000D+00 E= 1.328816D+00 MO Center= -9.1D-01, -1.7D-07, -1.8D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.102884 1 Pb pz 14 3.991908 1 Pb py 52 -3.422400 1 Pb fxxz 59 -3.371892 1 Pb fzzz 57 -3.347401 1 Pb fyyz 51 -3.329828 1 Pb fxxy 56 -3.281376 1 Pb fyyy 58 -3.254785 1 Pb fyzz 18 2.798963 1 Pb pz 17 2.723251 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.336198D+00 MO Center= -9.1D-01, 1.7D-10, -5.4D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.043560 1 Pb py 15 -3.934182 1 Pb pz 51 -3.417095 1 Pb fxxy 58 -3.403845 1 Pb fyzz 56 -3.382422 1 Pb fyyy 52 3.324665 1 Pb fxxz 57 3.313587 1 Pb fyyz 59 3.290327 1 Pb fzzz 17 2.880586 1 Pb py 18 -2.802671 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.378629D+00 MO Center= 1.5D+00, -4.3D-07, -4.4D-07, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.638384 2 Br s 64 -16.414257 2 Br s 97 -16.330638 2 Br dxx 6 16.131736 1 Pb s 100 -15.990143 2 Br dyy 102 -15.990061 2 Br dzz 103 -7.574628 2 Br dxx 106 -7.010036 2 Br dyy 108 -7.009950 2 Br dzz 5 -5.521576 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.466049D+00 MO Center= 2.8D-01, -2.3D-07, -2.4D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 26.492424 2 Br s 64 -8.110778 2 Br s 97 -7.612882 2 Br dxx 100 -7.592829 2 Br dyy 102 -7.592929 2 Br dzz 6 6.956751 1 Pb s 13 4.449697 1 Pb px 50 -4.468926 1 Pb fxxx 16 4.361513 1 Pb px 53 -4.168402 1 Pb fxyy Vector 90 Occ=0.000000D+00 E= 1.794666D+00 MO Center= 1.2D+00, 4.4D-08, 4.6D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -3.609659 2 Br fxyz 6 3.406766 1 Pb s 123 2.208215 2 Br fxyz 44 1.978665 1 Pb fxyz 95 1.627626 2 Br dyz 101 -1.571501 2 Br dyz 5 -1.167776 1 Pb s 54 -0.930067 1 Pb fxyz 34 -0.903689 1 Pb dxx 37 -0.837889 1 Pb dyy Vector 91 Occ=0.000000D+00 E= 1.794811D+00 MO Center= 1.2D+00, 9.4D-09, 9.4D-09, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.797767 2 Br fxyy 114 -1.795914 2 Br fxzz 122 -1.099171 2 Br fxyy 124 1.100263 2 Br fxzz 43 -0.974975 1 Pb fxyy 45 0.975462 1 Pb fxzz 94 -0.828844 2 Br dyy 96 0.828538 2 Br dzz 100 0.798233 2 Br dyy 102 -0.801457 2 Br dzz Vector 92 Occ=0.000000D+00 E= 1.809851D+00 MO Center= 1.6D+00, -2.2D-08, -1.7D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.258117 1 Pb s 113 -2.478943 2 Br fxyz 95 -2.206997 2 Br dyz 101 2.116967 2 Br dyz 44 1.653373 1 Pb fxyz 123 1.572524 2 Br fxyz 5 -1.433986 1 Pb s 34 -1.109420 1 Pb dxx 65 -1.113482 2 Br s 37 -1.046656 1 Pb dyy Vector 93 Occ=0.000000D+00 E= 1.810023D+00 MO Center= 1.6D+00, 9.2D-07, 9.4D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.277738 2 Br fxyy 114 -1.278907 2 Br fxzz 94 1.092985 2 Br dyy 96 -1.092760 2 Br dzz 100 -1.047327 2 Br dyy 102 1.049291 2 Br dzz 43 -0.838080 1 Pb fxyy 45 0.837806 1 Pb fxzz 122 -0.811580 2 Br fxyy 124 0.810867 2 Br fxzz Vector 94 Occ=0.000000D+00 E= 1.815562D+00 MO Center= 1.3D+00, -1.7D-06, -1.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.629405 2 Br dxy 93 -1.585411 2 Br dxz 98 -1.586974 2 Br dxy 99 1.544126 2 Br dxz 110 -1.032474 2 Br fxxy 111 1.004597 2 Br fxxz 41 -0.910465 1 Pb fxxy 74 0.911081 2 Br py 42 0.885882 1 Pb fxxz 75 -0.886480 2 Br pz Vector 95 Occ=0.000000D+00 E= 1.820339D+00 MO Center= 1.3D+00, -7.7D-07, -7.9D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.668819 2 Br dxz 92 1.623768 2 Br dxy 99 -1.628667 2 Br dxz 98 -1.584700 2 Br dxy 111 -0.994583 2 Br fxxz 110 -0.967735 2 Br fxxy 75 0.917188 2 Br pz 74 0.892430 2 Br py 42 -0.863600 1 Pb fxxz 41 -0.840287 1 Pb fxxy Vector 96 Occ=0.000000D+00 E= 1.837151D+00 MO Center= 1.1D+00, 5.3D-07, 5.5D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.461812 2 Br fyyz 126 -1.575676 2 Br fyyz 117 -1.552141 2 Br fyzz 47 1.181276 1 Pb fyyz 127 0.973465 2 Br fyzz 118 -0.812621 2 Br fzzz 48 -0.746372 1 Pb fyzz 57 -0.593780 1 Pb fyyz 128 0.547998 2 Br fzzz 115 0.504951 2 Br fyyy Vector 97 Occ=0.000000D+00 E= 1.837152D+00 MO Center= 1.1D+00, 5.2D-07, 5.4D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.447925 2 Br fyzz 127 -1.613119 2 Br fyzz 116 1.531512 2 Br fyyz 48 1.171110 1 Pb fyzz 126 -1.029719 2 Br fyyz 115 -0.825151 2 Br fyyy 47 0.731322 1 Pb fyyz 58 -0.664867 1 Pb fyzz 118 -0.523792 2 Br fzzz 125 0.509676 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.864362D+00 MO Center= -9.4D-02, 7.7D-08, 7.9D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.611657 1 Pb fyzz 47 1.477572 1 Pb fyyz 117 -1.374158 2 Br fyzz 116 -1.263061 2 Br fyyz 58 -0.978325 1 Pb fyzz 57 -0.903535 1 Pb fyyz 127 0.901249 2 Br fyzz 126 0.825329 2 Br fyyz 46 -0.565589 1 Pb fyyy 49 -0.521780 1 Pb fzzz Vector 99 Occ=0.000000D+00 E= 1.864366D+00 MO Center= -9.5D-02, 1.4D-07, 1.5D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.655980 1 Pb fyyz 48 -1.523243 1 Pb fyzz 116 -1.351875 2 Br fyyz 117 1.240132 2 Br fyzz 126 0.943053 2 Br fyyz 57 -0.882998 1 Pb fyyz 127 -0.868459 2 Br fyzz 58 0.805269 1 Pb fyzz 49 -0.521489 1 Pb fzzz 46 0.476311 1 Pb fyyy Vector 100 Occ=0.000000D+00 E= 1.868107D+00 MO Center= 4.6D-01, 1.7D-07, 1.8D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 68.086754 1 Pb s 5 -23.445999 1 Pb s 34 -17.691088 1 Pb dxx 37 -16.718985 1 Pb dyy 39 -16.720224 1 Pb dzz 65 -15.201494 2 Br s 73 8.651676 2 Br px 31 -6.842076 1 Pb dyy 33 -6.841611 1 Pb dzz 4 -6.751968 1 Pb s Vector 101 Occ=0.000000D+00 E= 1.897272D+00 MO Center= 1.8D+00, -2.8D-07, -2.9D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.993467 2 Br fxxy 121 -1.939639 2 Br fxxz 74 -1.703576 2 Br py 75 1.657580 2 Br pz 110 -1.615612 2 Br fxxy 111 1.571983 2 Br fxxz 98 1.093226 2 Br dxy 99 -1.063705 2 Br dxz 92 -1.001679 2 Br dxy 71 -0.989758 2 Br py Vector 102 Occ=0.000000D+00 E= 1.901094D+00 MO Center= 1.8D+00, -1.6D-07, -1.6D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 2.023956 2 Br fxxz 120 1.969299 2 Br fxxy 111 -1.732055 2 Br fxxz 110 -1.685285 2 Br fxxy 75 -1.577405 2 Br pz 74 -1.534803 2 Br py 99 1.024226 2 Br dxz 98 0.996569 2 Br dxy 116 0.970429 2 Br fyyz 118 0.970820 2 Br fzzz Vector 103 Occ=0.000000D+00 E= 1.912065D+00 MO Center= 1.6D-01, 5.1D-07, 5.2D-07, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.784633 2 Br fxyy 114 -1.785600 2 Br fxzz 43 1.714274 1 Pb fxyy 45 -1.714241 1 Pb fxzz 122 -1.374367 2 Br fxyy 124 1.373753 2 Br fxzz 53 -1.123379 1 Pb fxyy 55 1.124177 1 Pb fxzz 106 0.103900 2 Br dyy 108 -0.102983 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.912504D+00 MO Center= 1.5D-01, 5.6D-07, 5.8D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.617745 1 Pb s 5 -3.628167 1 Pb s 113 -3.526873 2 Br fxyz 44 -3.416457 1 Pb fxyz 123 2.716550 2 Br fxyz 34 -2.643495 1 Pb dxx 37 -2.599224 1 Pb dyy 39 -2.594606 1 Pb dzz 54 2.236311 1 Pb fxyz 65 -2.023036 2 Br s Vector 105 Occ=0.000000D+00 E= 2.007628D+00 MO Center= -2.5D-01, -9.8D-08, -1.0D-07, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 94.206168 1 Pb s 5 -30.492125 1 Pb s 37 -22.717967 1 Pb dyy 39 -22.718774 1 Pb dzz 34 -21.703917 1 Pb dxx 28 -9.889304 1 Pb dxx 4 -9.727733 1 Pb s 31 -9.591344 1 Pb dyy 33 -9.590940 1 Pb dzz 65 -9.011778 2 Br s Vector 106 Occ=0.000000D+00 E= 2.021165D+00 MO Center= -5.5D-03, -8.0D-08, -8.2D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.943435 2 Br fxxy 121 -1.890958 2 Br fxxz 41 1.617378 1 Pb fxxy 42 -1.573702 1 Pb fxxz 51 -1.421373 1 Pb fxxy 52 1.382990 1 Pb fxxz 110 -1.302053 2 Br fxxy 111 1.266888 2 Br fxxz 74 -1.019167 2 Br py 75 0.991658 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.029201D+00 MO Center= -9.6D-02, -2.3D-08, -2.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.976309 2 Br fxxz 120 1.922936 2 Br fxxy 42 1.661591 1 Pb fxxz 41 1.616721 1 Pb fxxy 52 -1.437846 1 Pb fxxz 51 -1.399017 1 Pb fxxy 75 -1.345717 2 Br pz 74 -1.309362 2 Br py 111 -1.111888 2 Br fxxz 110 -1.081867 2 Br fxxy Vector 108 Occ=0.000000D+00 E= 2.074111D+00 MO Center= 1.7D+00, -4.8D-08, -4.9D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.330298 1 Pb s 73 5.141615 2 Br px 122 -4.734787 2 Br fxyy 124 -4.735248 2 Br fxzz 79 4.440330 2 Br px 109 -3.216852 2 Br fxxx 70 2.936120 2 Br px 16 2.829221 1 Pb px 65 -2.640115 2 Br s 5 -2.242728 1 Pb s Vector 109 Occ=0.000000D+00 E= 2.127246D+00 MO Center= 2.0D+00, -1.2D-09, -7.0D-10, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.416092 2 Br py 75 -18.899938 2 Br pz 71 11.109025 2 Br py 72 -10.813704 2 Br pz 77 -6.455332 2 Br py 78 6.283725 2 Br pz 125 -6.215945 2 Br fyyy 127 -6.213940 2 Br fyzz 126 6.048573 2 Br fyyz 128 6.050761 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.128169D+00 MO Center= 2.0D+00, 8.1D-07, 8.4D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.399284 2 Br pz 74 18.883591 2 Br py 72 11.099646 2 Br pz 71 10.804583 2 Br py 78 -6.450129 2 Br pz 77 -6.278665 2 Br py 126 -6.214218 2 Br fyyz 128 -6.211990 2 Br fzzz 125 -6.046796 2 Br fyyy 127 -6.049201 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.208883D+00 MO Center= 1.0D+00, 4.5D-08, 4.6D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 24.110082 2 Br px 70 13.771599 2 Br px 122 -8.154905 2 Br fxyy 124 -8.155352 2 Br fxzz 76 -8.054134 2 Br px 119 -7.698343 2 Br fxxx 109 -6.920892 2 Br fxxx 112 -6.940489 2 Br fxyy 114 -6.939953 2 Br fxzz 79 6.279835 2 Br px Vector 112 Occ=0.000000D+00 E= 2.259468D+00 MO Center= 9.0D-01, -3.9D-07, -4.1D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.553261 1 Pb s 65 -16.612011 2 Br s 73 -12.853255 2 Br px 5 -8.440664 1 Pb s 70 -7.306587 2 Br px 119 5.736785 2 Br fxxx 100 5.221436 2 Br dyy 102 5.221643 2 Br dzz 37 -5.041883 1 Pb dyy 39 -5.042036 1 Pb dzz Vector 113 Occ=0.000000D+00 E= 3.876620D+00 MO Center= -9.2D-01, 3.1D-08, 3.2D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.995889 1 Pb pz 14 5.835261 1 Pb py 52 -3.219983 1 Pb fxxz 57 -3.209750 1 Pb fyyz 59 -3.220159 1 Pb fzzz 51 -3.133722 1 Pb fxxy 56 -3.134187 1 Pb fyyy 58 -3.122889 1 Pb fyzz 47 -2.494231 1 Pb fyyz 42 -2.480819 1 Pb fxxz Vector 114 Occ=0.000000D+00 E= 3.878690D+00 MO Center= -9.2D-01, 1.0D-09, 1.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.034830 1 Pb py 15 -5.873143 1 Pb pz 51 -3.245747 1 Pb fxxy 56 -3.249166 1 Pb fyyy 58 -3.260161 1 Pb fyzz 52 3.158785 1 Pb fxxz 57 3.173737 1 Pb fyyz 59 3.161801 1 Pb fzzz 41 -2.493932 1 Pb fxxy 46 -2.495014 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.911381D+00 MO Center= -5.6D-01, -4.0D-08, -4.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 12.639080 2 Br px 13 -8.330926 1 Pb px 70 6.720263 2 Br px 50 4.839719 1 Pb fxxx 112 -4.756856 2 Br fxyy 114 -4.756772 2 Br fxzz 53 4.717601 1 Pb fxyy 55 4.717251 1 Pb fxzz 109 -4.503579 2 Br fxxx 6 3.643328 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.276055D+00 MO Center= 2.0D+00, 5.8D-09, 9.0D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.405625 2 Br py 75 -26.661413 2 Br pz 71 14.637835 2 Br py 72 -14.240338 2 Br pz 110 -9.905233 2 Br fxxy 115 -9.933498 2 Br fyyy 117 -9.933130 2 Br fyzz 111 9.636252 2 Br fxxz 116 9.663357 2 Br fyyz 118 9.663761 2 Br fzzz Vector 117 Occ=0.000000D+00 E= 4.277575D+00 MO Center= 2.0D+00, 3.1D-05, 3.1D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.398978 2 Br pz 74 26.654949 2 Br py 72 14.634126 2 Br pz 71 14.236731 2 Br py 111 -9.904069 2 Br fxxz 116 -9.931831 2 Br fyyz 118 -9.931409 2 Br fzzz 110 -9.635120 2 Br fxxy 115 -9.661707 2 Br fyyy 117 -9.662162 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.282043D+00 MO Center= 1.4D+00, -3.4D-05, -3.5D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.058320 2 Br px 70 14.461541 2 Br px 109 -9.890144 2 Br fxxx 112 -9.712511 2 Br fxyy 114 -9.712562 2 Br fxzz 122 -7.057608 2 Br fxyy 124 -7.057526 2 Br fxzz 119 -6.668088 2 Br fxxx 76 -6.276744 2 Br px 65 6.237054 2 Br s Vector 119 Occ=0.000000D+00 E= 4.332048D+00 MO Center= 2.1D+00, 3.6D-06, 3.7D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.652830 2 Br px 70 14.845567 2 Br px 109 -9.797445 2 Br fxxx 112 -9.801861 2 Br fxyy 114 -9.801884 2 Br fxzz 119 -7.599261 2 Br fxxx 122 -7.333640 2 Br fxyy 124 -7.333604 2 Br fxzz 76 -6.637423 2 Br px 62 -5.079181 2 Br s Vector 120 Occ=0.000000D+00 E= 4.983463D+00 MO Center= -8.6D-01, 2.7D-09, 2.8D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 84.863328 1 Pb s 4 -29.666718 1 Pb s 37 -20.291500 1 Pb dyy 39 -20.291808 1 Pb dzz 34 -19.814295 1 Pb dxx 5 -17.745322 1 Pb s 3 13.404867 1 Pb s 28 -11.574858 1 Pb dxx 31 -11.532181 1 Pb dyy 33 -11.531842 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.137866D+00 MO Center= 1.9D+00, -8.3D-09, -8.5D-09, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.839597 2 Br s 65 40.997838 2 Br s 62 36.390333 2 Br s 64 -20.776878 2 Br s 97 -18.686209 2 Br dxx 100 -18.339895 2 Br dyy 102 -18.339876 2 Br dzz 94 -13.385244 2 Br dyy 96 -13.385255 2 Br dzz 91 -13.228050 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.518023D+01 MO Center= -9.1D-01, 3.0D-10, 3.1D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.837072 1 Pb s 6 -39.002830 1 Pb s 5 29.861026 1 Pb s 3 -19.212365 1 Pb s 22 -16.253145 1 Pb dxx 25 -16.243387 1 Pb dyy 27 -16.243374 1 Pb dzz 37 9.293667 1 Pb dyy 39 9.293701 1 Pb dzz 34 9.075503 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901754D+01 MO Center= -9.2D-01, -2.3D-12, -2.2D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.178448 1 Pb py 15 -1.146620 1 Pb pz 8 -1.031048 1 Pb py 9 1.003202 1 Pb pz 41 -0.705468 1 Pb fxxy 46 -0.705041 1 Pb fyyy 48 -0.704948 1 Pb fyzz 42 0.686415 1 Pb fxxz 47 0.685901 1 Pb fyyz 49 0.686002 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902279D+01 MO Center= -9.2D-01, -3.6D-11, -3.7D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.177391 1 Pb pz 14 1.145592 1 Pb py 9 -1.031061 1 Pb pz 8 -1.003215 1 Pb py 42 -0.705164 1 Pb fxxz 47 -0.704836 1 Pb fyyz 49 -0.704747 1 Pb fzzz 41 -0.686119 1 Pb fxxy 46 -0.685711 1 Pb fyyy 48 -0.685808 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.905341D+01 MO Center= -9.2D-01, 3.6D-11, 3.7D-11, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.743510 1 Pb px 6 1.608617 1 Pb s 7 1.440111 1 Pb px 40 1.023396 1 Pb fxxx 43 1.022891 1 Pb fxyy 45 1.022894 1 Pb fxzz 50 0.967279 1 Pb fxxx 53 0.967507 1 Pb fxyy 55 0.967504 1 Pb fxzz 10 -0.922849 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.679434D+01 MO Center= -9.2D-01, 1.3D-11, 1.4D-11, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.092868 1 Pb s 5 25.849860 1 Pb s 6 -15.245851 1 Pb s 22 -14.786550 1 Pb dxx 25 -14.782977 1 Pb dyy 27 -14.782975 1 Pb dzz 2 -14.168428 1 Pb s 3 -10.706700 1 Pb s 1 6.416964 1 Pb s 37 3.629696 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.848926D+01 MO Center= 2.0D+00, 9.1D-12, 9.4D-12, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.647702 2 Br s 85 -15.977648 2 Br dxx 88 -15.975607 2 Br dyy 90 -15.975607 2 Br dzz 61 15.331011 2 Br s 64 13.057045 2 Br s 63 5.343344 2 Br s 91 -4.114024 2 Br dxx 94 -4.127008 2 Br dyy 96 -4.127009 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.324042D+02 MO Center= -9.2D-01, 6.4D-13, 6.6D-13, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.275378 1 Pb s 5 11.105053 1 Pb s 2 -7.508366 1 Pb s 22 -6.388915 1 Pb dxx 25 -6.387715 1 Pb dyy 27 -6.387715 1 Pb dzz 6 -5.344668 1 Pb s 1 4.920501 1 Pb s 3 -4.062974 1 Pb s 37 1.271931 1 Pb dyy Line search: step= 1.00 grad=-5.8D-03 hess= 1.5D-03 energy= -2766.673464 mode=downhill new step= 1.92 predicted energy= -2766.674750 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -0.99211932 0.00000000 0.00000000 2 Br 35.0000 2.02597872 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 503.2105266601 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -19.7372978125 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6744413270 1.24D-01 8.29D-02 206.1 2 -2766.6751969078 7.54D-03 2.58D-03 211.6 3 -2766.6752239985 2.18D-03 5.53D-04 221.9 4 -2766.6752248601 4.14D-04 9.81D-05 231.2 Total DFT energy = -2766.675224860072 One electron energy = -4174.807282725104 Coulomb energy = 1380.170693967049 Exchange-Corr. energy = -107.046338376686 Nuclear repulsion energy = 135.007702274668 Numeric. integr. density = 55.999999722411 Total iterative time = 27.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856483D+02 MO Center= 2.0D+00, -8.6D-13, -8.8D-13, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001035 2 Br s 62 0.025668 2 Br s Vector 2 Occ=1.000000D+00 E=-6.360324D+01 MO Center= 2.0D+00, -1.0D-09, -1.1D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949737 2 Br s 62 -0.097354 2 Br s 65 -0.050537 2 Br s 85 0.049175 2 Br dxx 88 0.049058 2 Br dyy 90 0.049058 2 Br dzz 63 -0.047549 2 Br s 64 -0.031460 2 Br s 91 0.025930 2 Br dxx 94 0.025960 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.743140D+01 MO Center= 2.0D+00, 1.9D-10, 1.9D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000518 2 Br px Vector 4 Occ=1.000000D+00 E=-5.742418D+01 MO Center= 2.0D+00, -3.0D-11, -3.1D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717001 2 Br py 69 -0.697652 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.742414D+01 MO Center= 2.0D+00, 7.6D-10, 7.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717001 2 Br pz 68 0.697652 2 Br py Vector 6 Occ=1.000000D+00 E=-9.259664D+00 MO Center= 2.0D+00, -1.8D-08, -1.8D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941001 2 Br s 64 0.063721 2 Br s Vector 7 Occ=1.000000D+00 E=-7.092380D+00 MO Center= 2.0D+00, -2.7D-09, -2.7D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.025054 2 Br px 73 0.095447 2 Br px 112 -0.036093 2 Br fxyy 114 -0.036094 2 Br fxzz 109 -0.033467 2 Br fxxx 119 -0.027039 2 Br fxxx 76 0.026220 2 Br px Vector 8 Occ=1.000000D+00 E=-7.070607D+00 MO Center= 2.0D+00, -5.7D-09, -5.9D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727052 2 Br py 72 -0.707430 2 Br pz 74 0.053001 2 Br py 75 -0.051571 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.070299D+00 MO Center= 2.0D+00, 6.7D-09, 6.9D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727229 2 Br pz 71 0.707603 2 Br py 75 0.053296 2 Br pz 74 0.051858 2 Br py Vector 10 Occ=1.000000D+00 E=-5.967898D+00 MO Center= -9.9D-01, 9.1D-09, 9.1D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004389 1 Pb s 2 0.962078 1 Pb s 4 -0.408429 1 Pb s 1 -0.295698 1 Pb s 6 -0.182862 1 Pb s 5 -0.047802 1 Pb s 37 0.044191 1 Pb dyy 39 0.044204 1 Pb dzz 34 0.043237 1 Pb dxx 28 0.041005 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.768658D+00 MO Center= -9.9D-01, -2.9D-09, -2.2D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801673 1 Pb py 12 -0.780038 1 Pb pz 8 -0.201256 1 Pb py 9 0.195824 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.768500D+00 MO Center= -9.9D-01, -1.8D-09, -2.1D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118225 1 Pb px 7 -0.280828 1 Pb px 13 0.035125 1 Pb px 6 -0.026627 1 Pb s Vector 13 Occ=1.000000D+00 E=-3.756530D+00 MO Center= -9.9D-01, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802672 1 Pb pz 11 0.781010 1 Pb py 9 -0.201688 1 Pb pz 8 -0.196245 1 Pb py 15 0.030679 1 Pb pz 14 0.029851 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.121721D+00 MO Center= 2.0D+00, 8.4D-10, 8.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969072 2 Br dxx 88 -0.484759 2 Br dyy 90 -0.484332 2 Br dzz 91 0.078083 2 Br dxx 94 -0.039886 2 Br dyy 96 -0.039855 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.116225D+00 MO Center= 2.0D+00, -4.7D-10, -4.9D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203646 2 Br dxy 87 -1.171160 2 Br dxz 92 0.095881 2 Br dxy 93 -0.093293 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.115869D+00 MO Center= 2.0D+00, 3.6D-09, 3.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203644 2 Br dxz 86 1.171158 2 Br dxy 93 0.095903 2 Br dxz 92 0.093315 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.099301D+00 MO Center= 2.0D+00, 3.5D-09, 3.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840257 2 Br dyy 90 -0.840259 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045492 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.099299D+00 MO Center= 2.0D+00, 3.5D-09, 3.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680443 2 Br dyz 95 0.128940 2 Br dyz 90 0.027234 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216715D+00 MO Center= -9.8D-01, 4.5D-09, 4.6D-09, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.808218 1 Pb dxx 26 0.714873 1 Pb dyz 25 -0.412767 1 Pb dyy 27 -0.393207 1 Pb dzz 28 0.131986 1 Pb dxx 32 0.115936 1 Pb dyz 31 -0.071951 1 Pb dyy 33 -0.068779 1 Pb dzz 6 0.047686 1 Pb s 63 0.040541 2 Br s Vector 20 Occ=1.000000D+00 E=-1.215539D+00 MO Center= -9.9D-01, 8.9D-10, 9.1D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.129777 1 Pb dxy 24 -1.099289 1 Pb dxz 29 0.185600 1 Pb dxy 30 -0.180592 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.207718D+00 MO Center= -9.9D-01, 1.9D-08, 2.1D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120530 1 Pb dxz 23 1.090291 1 Pb dxy 30 0.198727 1 Pb dxz 29 0.193364 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.207546D+00 MO Center= -9.9D-01, 4.3D-09, 2.7D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782391 1 Pb dyy 27 -0.782389 1 Pb dzz 31 0.136848 1 Pb dyy 33 -0.136851 1 Pb dzz 26 0.042816 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.204575D+00 MO Center= -9.9D-01, 2.8D-09, 2.9D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.394943 1 Pb dyz 22 -0.398476 1 Pb dxx 32 0.243429 1 Pb dyz 27 0.231006 1 Pb dzz 25 0.192837 1 Pb dyy 6 -0.091395 1 Pb s 28 -0.064101 1 Pb dxx 33 0.049296 1 Pb dzz 5 0.047904 1 Pb s 31 0.042635 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.078004D+00 MO Center= 2.0D+00, -1.5D-07, -1.6D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.582978 2 Br s 64 0.356732 2 Br s 6 0.120360 1 Pb s 97 0.104062 2 Br dxx 22 -0.077102 1 Pb dxx 100 0.073514 2 Br dyy 102 0.073484 2 Br dzz 91 0.048543 2 Br dxx 62 -0.046429 2 Br s 3 -0.043652 1 Pb s Vector 25 Occ=1.000000D+00 E=-8.028274D-01 MO Center= -8.0D-01, 2.0D-07, 2.1D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.022226 1 Pb s 3 -0.677604 1 Pb s 5 0.601053 1 Pb s 2 0.437811 1 Pb s 4 -0.334458 1 Pb s 37 -0.162942 1 Pb dyy 39 -0.162374 1 Pb dzz 34 -0.158801 1 Pb dxx 1 -0.120798 1 Pb s 63 -0.071841 2 Br s Vector 26 Occ=1.000000D+00 E=-6.237975D-01 MO Center= 1.6D+00, -5.5D-07, -5.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.443781 2 Br px 76 0.333753 2 Br px 5 0.241170 1 Pb s 6 0.213587 1 Pb s 3 -0.187368 1 Pb s 79 0.178192 2 Br px 2 0.123074 1 Pb s 10 0.110165 1 Pb px 4 -0.107336 1 Pb s 119 0.081648 2 Br fxxx Vector 27 Occ=1.000000D+00 E=-5.750592D-01 MO Center= 1.9D+00, 4.9D-07, 5.1D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.302926 2 Br pz 74 0.294745 2 Br py 78 0.254329 2 Br pz 77 0.247463 2 Br py 81 0.156458 2 Br pz 80 0.152234 2 Br py 121 0.078601 2 Br fxxz 120 0.076479 2 Br fxxy 72 -0.070449 2 Br pz 71 -0.068548 2 Br py Vector 28 Occ=1.000000D+00 E=-5.744415D-01 MO Center= 2.0D+00, -4.9D-08, -5.1D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.305990 2 Br py 75 -0.297731 2 Br pz 77 0.253605 2 Br py 78 -0.246757 2 Br pz 80 0.162316 2 Br py 81 -0.157933 2 Br pz 120 0.079551 2 Br fxxy 121 -0.077402 2 Br fxxz 71 -0.069368 2 Br py 72 0.067494 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.360336D-01 MO Center= -9.1D-01, 1.1D-07, 1.2D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.431434 1 Pb pz 17 0.419792 1 Pb py 12 -0.336196 1 Pb pz 11 -0.327122 1 Pb py 15 0.235783 1 Pb pz 14 0.229416 1 Pb py 21 0.093715 1 Pb pz 20 0.091183 1 Pb py 75 -0.079439 2 Br pz 74 -0.077294 2 Br py Vector 30 Occ=0.000000D+00 E=-2.893234D-01 MO Center= -9.2D-01, 1.6D-07, 1.6D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.368531 1 Pb py 18 -0.358577 1 Pb pz 11 -0.301696 1 Pb py 12 0.293553 1 Pb pz 20 0.186280 1 Pb py 21 -0.181259 1 Pb pz 14 0.172292 1 Pb py 15 -0.167644 1 Pb pz 74 -0.081211 2 Br py 75 0.079023 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.586194D-01 MO Center= -9.1D-01, 5.0D-07, 5.1D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.540585 1 Pb px 10 -0.422001 1 Pb px 19 0.343915 1 Pb px 73 0.263990 2 Br px 13 0.245008 1 Pb px 6 0.206887 1 Pb s 79 0.161607 2 Br px 64 -0.121475 2 Br s 76 0.106340 2 Br px 53 0.103643 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.174243D-01 MO Center= -4.8D-02, -7.3D-07, -7.6D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.675213 2 Br s 6 2.567270 1 Pb s 5 -1.664442 1 Pb s 19 -0.981792 1 Pb px 34 -0.960040 1 Pb dxx 106 -0.807415 2 Br dyy 108 -0.808252 2 Br dzz 37 -0.788278 1 Pb dyy 39 -0.789271 1 Pb dzz 82 -0.768299 2 Br px Vector 33 Occ=0.000000D+00 E=-8.076806D-02 MO Center= 2.3D+00, -1.3D-05, -1.3D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.696924 1 Pb s 82 -1.212311 2 Br px 5 -1.015698 1 Pb s 19 -0.940131 1 Pb px 34 -0.746499 1 Pb dxx 66 -0.709419 2 Br s 16 0.634623 1 Pb px 37 -0.520237 1 Pb dyy 39 -0.520877 1 Pb dzz 103 0.407248 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.369960D-02 MO Center= 1.7D+00, -2.5D-07, -1.7D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.896849 2 Br py 84 -0.873536 2 Br pz 80 -0.634342 2 Br py 81 0.617879 2 Br pz 17 -0.504483 1 Pb py 74 -0.501808 2 Br py 18 0.491245 1 Pb pz 75 0.488849 2 Br pz 20 0.281021 1 Pb py 21 -0.273600 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.871061D-02 MO Center= 2.0D+00, 1.4D-05, 1.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.994262 2 Br pz 83 0.968282 2 Br py 81 -0.669462 2 Br pz 80 -0.651944 2 Br py 75 -0.567011 2 Br pz 74 -0.552116 2 Br py 126 0.284247 2 Br fyyz 128 0.285530 2 Br fzzz 18 -0.280305 1 Pb pz 125 0.278071 2 Br fyyy Vector 36 Occ=0.000000D+00 E=-5.883246D-02 MO Center= -4.0D-01, -2.6D-06, -2.7D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.624281 1 Pb px 16 -1.109560 1 Pb px 79 0.916819 2 Br px 65 0.710771 2 Br s 82 -0.706281 2 Br px 6 -0.668021 1 Pb s 103 -0.549137 2 Br dxx 73 0.524020 2 Br px 122 -0.403726 2 Br fxyy 124 -0.403752 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.591112D-02 MO Center= -9.5D-01, 3.6D-08, 5.5D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.269015 1 Pb py 21 -1.235232 1 Pb pz 17 -1.116418 1 Pb py 18 1.086726 1 Pb pz 83 -0.588853 2 Br py 84 0.573184 2 Br pz 35 -0.348295 1 Pb dxy 36 0.338984 1 Pb dxz 104 0.293294 2 Br dxy 105 -0.285463 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.179638D-02 MO Center= -1.2D+00, 5.6D-07, 5.7D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.176823 1 Pb pz 20 1.145417 1 Pb py 18 -1.038834 1 Pb pz 17 -1.011076 1 Pb py 36 -0.464112 1 Pb dxz 35 -0.451774 1 Pb dxy 84 -0.368217 2 Br pz 83 -0.358371 2 Br py 105 0.359378 2 Br dxz 104 0.349824 2 Br dxy Vector 39 Occ=0.000000D+00 E=-1.065269D-02 MO Center= 9.3D-01, 2.4D-06, 2.4D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.639844 1 Pb py 18 -0.623695 1 Pb pz 35 -0.623987 1 Pb dxy 104 0.617464 2 Br dxy 36 0.608090 1 Pb dxz 105 -0.601671 2 Br dxz 20 -0.570012 1 Pb py 21 0.555724 1 Pb pz 83 0.370194 2 Br py 84 -0.360821 2 Br pz Vector 40 Occ=0.000000D+00 E=-9.609102D-03 MO Center= 8.2D-01, 8.0D-06, 8.2D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.786070 1 Pb pz 21 -0.780843 1 Pb pz 17 0.765924 1 Pb py 20 -0.760749 1 Pb py 36 -0.573437 1 Pb dxz 35 -0.558875 1 Pb dxy 105 0.550741 2 Br dxz 104 0.536818 2 Br dxy 84 0.416343 2 Br pz 83 0.405702 2 Br py Vector 41 Occ=0.000000D+00 E=-3.958418D-03 MO Center= 2.0D-01, -6.2D-06, -6.4D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.371782 1 Pb dyz 107 0.930053 2 Br dyz 6 0.673732 1 Pb s 26 -0.329238 1 Pb dyz 5 -0.275451 1 Pb s 34 -0.198732 1 Pb dxx 32 -0.160419 1 Pb dyz 123 -0.156545 2 Br fxyz 37 -0.148251 1 Pb dyy 95 0.126314 2 Br dyz Vector 42 Occ=0.000000D+00 E=-3.302119D-03 MO Center= 2.0D-01, -2.4D-06, -2.4D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.681391 1 Pb dyy 39 -0.681663 1 Pb dzz 106 0.464901 2 Br dyy 108 -0.464932 2 Br dzz 25 -0.171034 1 Pb dyy 27 0.171034 1 Pb dzz 122 -0.078901 2 Br fxyy 124 0.078898 2 Br fxzz 31 -0.070335 1 Pb dyy 33 0.070221 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 5.295542D-02 MO Center= 1.4D-01, 1.8D-07, 1.8D-07, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.340620 1 Pb s 65 -2.492358 2 Br s 37 -1.840306 1 Pb dyy 39 -1.836624 1 Pb dzz 5 -1.537211 1 Pb s 106 0.946914 2 Br dyy 108 0.945692 2 Br dzz 66 -0.795466 2 Br s 16 0.737890 1 Pb px 100 0.665741 2 Br dyy Vector 44 Occ=0.000000D+00 E= 6.213567D-02 MO Center= 7.8D-01, 3.5D-07, 3.6D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.328820 2 Br dyz 38 1.318464 1 Pb dyz 26 -0.280226 1 Pb dyz 66 -0.229698 2 Br s 95 -0.174231 2 Br dyz 79 -0.163337 2 Br px 54 -0.161335 1 Pb fxyz 89 0.146056 2 Br dyz 32 -0.143631 1 Pb dyz 103 0.135033 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.215189D-02 MO Center= 7.8D-01, 2.4D-07, 2.4D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 -0.664265 2 Br dyy 108 0.665839 2 Br dzz 37 0.656919 1 Pb dyy 39 -0.654802 1 Pb dzz 25 -0.146809 1 Pb dyy 27 0.146689 1 Pb dzz 94 -0.087195 2 Br dyy 96 0.087292 2 Br dzz 53 -0.083743 1 Pb fxyy 55 0.083753 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 9.942496D-02 MO Center= 1.1D+00, -6.2D-08, -6.3D-08, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.406568 2 Br s 79 1.291270 2 Br px 16 -1.172196 1 Pb px 73 1.090596 2 Br px 82 -1.063535 2 Br px 19 0.859289 1 Pb px 106 -0.861222 2 Br dyy 108 -0.861457 2 Br dzz 119 -0.625993 2 Br fxxx 122 -0.623107 2 Br fxyy Vector 47 Occ=0.000000D+00 E= 1.056263D-01 MO Center= 5.3D-01, 3.0D-07, 3.1D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.764054 1 Pb s 66 5.444580 2 Br s 5 -4.521957 1 Pb s 34 -3.719161 1 Pb dxx 37 -3.661186 1 Pb dyy 39 -3.659647 1 Pb dzz 65 3.264458 2 Br s 106 -2.128957 2 Br dyy 108 -2.130365 2 Br dzz 103 -2.103160 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.389402D-01 MO Center= 7.2D-01, -1.3D-06, -1.3D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.368281 1 Pb dxz 35 1.326014 1 Pb dxy 105 1.121501 2 Br dxz 104 1.086980 2 Br dxy 75 0.721814 2 Br pz 74 0.699885 2 Br py 81 0.662781 2 Br pz 80 0.642739 2 Br py 84 -0.635133 2 Br pz 83 -0.615717 2 Br py Vector 49 Occ=0.000000D+00 E= 1.393125D-01 MO Center= 6.0D-01, -4.5D-09, -4.4D-09, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.423617 1 Pb dxy 36 -1.380052 1 Pb dxz 104 1.132506 2 Br dxy 105 -1.097732 2 Br dxz 74 0.641525 2 Br py 75 -0.621532 2 Br pz 83 -0.605048 2 Br py 84 0.586334 2 Br pz 80 0.562750 2 Br py 81 -0.545107 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.579194D-01 MO Center= 1.9D+00, -1.2D-06, -1.2D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.474804 1 Pb s 34 -3.194071 1 Pb dxx 65 -2.713014 2 Br s 5 -2.598695 1 Pb s 73 2.242685 2 Br px 103 1.825875 2 Br dxx 37 -1.787799 1 Pb dyy 39 -1.787738 1 Pb dzz 66 -1.793446 2 Br s 79 1.746118 2 Br px Vector 51 Occ=0.000000D+00 E= 1.835276D-01 MO Center= 1.6D+00, -1.8D-07, -1.8D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.874514 2 Br py 81 -2.798285 2 Br pz 74 2.253936 2 Br py 75 -2.194173 2 Br pz 125 -1.558254 2 Br fyyy 127 -1.552730 2 Br fyzz 120 -1.515992 2 Br fxxy 126 1.511092 2 Br fyyz 128 1.517088 2 Br fzzz 121 1.475795 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.875997D-01 MO Center= 1.5D+00, 1.8D-06, 1.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.835020 2 Br pz 80 2.759895 2 Br py 75 2.204530 2 Br pz 74 2.146102 2 Br py 126 -1.531866 2 Br fyyz 128 -1.526807 2 Br fzzz 121 -1.490321 2 Br fxxz 125 -1.486204 2 Br fyyy 127 -1.491692 2 Br fyzz 120 -1.450823 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.850969D-01 MO Center= 4.7D-02, -5.5D-07, -5.6D-07, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.993664 1 Pb s 79 -5.715388 2 Br px 34 -5.151563 1 Pb dxx 5 -4.135664 1 Pb s 103 3.026822 2 Br dxx 37 -2.812723 1 Pb dyy 39 -2.812805 1 Pb dzz 122 1.882200 2 Br fxyy 124 1.882731 2 Br fxzz 119 1.804687 2 Br fxxx Vector 54 Occ=0.000000D+00 E= 3.458760D-01 MO Center= 2.3D-01, -5.2D-07, -5.4D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.969181 1 Pb px 79 3.521794 2 Br px 65 -3.000477 2 Br s 34 2.369828 1 Pb dxx 6 -1.709210 1 Pb s 50 -1.565430 1 Pb fxxx 5 1.338868 1 Pb s 122 -1.162108 2 Br fxyy 124 -1.162763 2 Br fxzz 73 1.143258 2 Br px Vector 55 Occ=0.000000D+00 E= 3.713873D-01 MO Center= -1.0D+00, 1.4D-08, 1.5D-08, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.086025 1 Pb pz 17 2.998139 1 Pb py 52 -1.669757 1 Pb fxxz 51 -1.622089 1 Pb fxxy 57 -1.233744 1 Pb fyyz 58 -1.201074 1 Pb fyzz 59 -1.203760 1 Pb fzzz 56 -1.168534 1 Pb fyyy 21 -1.029783 1 Pb pz 20 -1.000492 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.771978D-01 MO Center= -9.9D-01, 9.0D-09, 1.2D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.069300 1 Pb py 18 -2.981885 1 Pb pz 51 -1.749241 1 Pb fxxy 52 1.699551 1 Pb fxxz 58 -1.280610 1 Pb fyzz 57 1.248123 1 Pb fyyz 56 -1.234596 1 Pb fyyy 59 1.198224 1 Pb fzzz 20 -1.013441 1 Pb py 21 0.984543 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.098875D-01 MO Center= 1.1D+00, 2.6D-07, 2.6D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.307247 2 Br dxy 105 -1.272047 2 Br dxz 120 1.067503 2 Br fxxy 121 -1.038764 2 Br fxxz 98 -1.000349 2 Br dxy 99 0.973415 2 Br dxz 17 0.773643 1 Pb py 18 -0.752743 1 Pb pz 51 0.617121 1 Pb fxxy 52 -0.600542 1 Pb fxxz Vector 58 Occ=0.000000D+00 E= 4.170772D-01 MO Center= 1.2D+00, 5.5D-07, 5.7D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.329980 2 Br dxz 104 1.294170 2 Br dxy 121 1.047071 2 Br fxxz 99 -1.033170 2 Br dxz 120 1.018878 2 Br fxxy 98 -1.005352 2 Br dxy 52 0.665168 1 Pb fxxz 51 0.647242 1 Pb fxxy 18 0.632055 1 Pb pz 17 0.615067 1 Pb py Vector 59 Occ=0.000000D+00 E= 4.258503D-01 MO Center= -2.3D-01, -1.2D-07, -1.3D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.033575 1 Pb fxyz 123 -1.147501 2 Br fxyz 101 -0.899785 2 Br dyz 107 0.527112 2 Br dyz 44 0.473590 1 Pb fxyz 113 0.224868 2 Br fxyz 6 -0.218412 1 Pb s 79 -0.154979 2 Br px 16 -0.153147 1 Pb px 89 0.150780 2 Br dyz Vector 60 Occ=0.000000D+00 E= 4.309788D-01 MO Center= -7.2D-02, -2.1D-07, -2.1D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.454932 1 Pb fxyy 55 -1.454967 1 Pb fxzz 122 -0.561123 2 Br fxyy 124 0.561112 2 Br fxzz 100 -0.528002 2 Br dyy 102 0.527999 2 Br dzz 106 0.330253 2 Br dyy 108 -0.330235 2 Br dzz 43 0.231653 1 Pb fxyy 45 -0.231657 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.482019D-01 MO Center= -9.8D-01, 2.2D-07, 2.3D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.620478 1 Pb fyyz 58 -1.494178 1 Pb fyzz 59 -0.522597 1 Pb fzzz 56 0.480073 1 Pb fyyy 47 0.265801 1 Pb fyyz 48 -0.245374 1 Pb fyzz 126 0.125379 2 Br fyyz 127 -0.115923 2 Br fyzz 49 -0.082049 1 Pb fzzz 46 0.075072 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.614770D-01 MO Center= 1.2D+00, 6.3D-07, 6.5D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.514654 1 Pb px 65 -2.908910 2 Br s 79 2.776971 2 Br px 103 -2.514889 2 Br dxx 6 2.162035 1 Pb s 97 1.587064 2 Br dxx 55 -1.557867 1 Pb fxzz 53 -1.545928 1 Pb fxyy 34 1.530659 1 Pb dxx 73 -1.344334 2 Br px Vector 63 Occ=0.000000D+00 E= 4.631524D-01 MO Center= 1.6D+00, -3.3D-06, -3.4D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.133706 1 Pb px 101 1.962538 2 Br dyz 107 -1.662879 2 Br dyz 65 -1.528257 2 Br s 54 1.235884 1 Pb fxyz 79 1.011152 2 Br px 103 -0.887249 2 Br dxx 123 -0.825560 2 Br fxyz 34 0.756515 1 Pb dxx 97 0.728265 2 Br dxx Vector 64 Occ=0.000000D+00 E= 4.636742D-01 MO Center= -9.1D-01, 2.9D-06, 3.0D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.525979 1 Pb fyzz 57 1.399644 1 Pb fyyz 56 -0.585328 1 Pb fyyy 59 -0.545339 1 Pb fzzz 99 0.259802 2 Br dxz 48 0.252337 1 Pb fyzz 98 0.252781 2 Br dxy 105 -0.242274 2 Br dxz 104 -0.235726 2 Br dxy 47 0.231148 1 Pb fyyz Vector 65 Occ=0.000000D+00 E= 4.646619D-01 MO Center= 1.6D+00, -5.0D-07, -5.2D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.019451 2 Br dyy 102 -1.019572 2 Br dzz 106 -0.871482 2 Br dyy 108 0.871253 2 Br dzz 53 0.759823 1 Pb fxyy 55 -0.759495 1 Pb fxzz 122 -0.488432 2 Br fxyy 124 0.488418 2 Br fxzz 88 -0.140337 2 Br dyy 90 0.140326 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.877742D-01 MO Center= 1.2D+00, -7.9D-08, -8.1D-08, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.357930 2 Br dxy 99 -1.321418 2 Br dxz 104 -1.181024 2 Br dxy 105 1.149269 2 Br dxz 74 -0.758211 2 Br py 120 0.744298 2 Br fxxy 75 0.737836 2 Br pz 121 -0.724294 2 Br fxxz 51 0.615601 1 Pb fxxy 52 -0.599076 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.933737D-01 MO Center= 1.1D+00, -7.8D-07, -8.0D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.305284 2 Br dxz 98 1.270197 2 Br dxy 105 -1.136057 2 Br dxz 104 -1.105518 2 Br dxy 75 -0.814998 2 Br pz 121 0.813556 2 Br fxxz 74 -0.793079 2 Br py 120 0.791678 2 Br fxxy 52 0.665140 1 Pb fxxz 51 0.647233 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.114219D-01 MO Center= 8.2D-01, 9.7D-08, 1.0D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 8.807968 2 Br s 6 6.064722 1 Pb s 73 3.291873 2 Br px 16 2.973221 1 Pb px 97 -2.882588 2 Br dxx 64 -2.814407 2 Br s 79 2.713389 2 Br px 66 2.535511 2 Br s 106 -2.245647 2 Br dyy 108 -2.246086 2 Br dzz Vector 69 Occ=0.000000D+00 E= 6.298226D-01 MO Center= 2.0D+00, 3.9D-07, 4.0D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.922542 2 Br fyyz 127 -1.780948 2 Br fyzz 128 -0.630872 2 Br fzzz 125 0.583470 2 Br fyyy 116 -0.252823 2 Br fyyz 117 0.233749 2 Br fyzz 57 -0.112124 1 Pb fyyz 58 0.104236 1 Pb fyzz 118 0.089232 2 Br fzzz 115 -0.082988 2 Br fyyy Vector 70 Occ=0.000000D+00 E= 6.299171D-01 MO Center= 2.0D+00, 4.1D-07, 4.2D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.906761 2 Br fyzz 126 1.764923 2 Br fyyz 125 -0.645385 2 Br fyyy 128 -0.598332 2 Br fzzz 117 -0.259298 2 Br fyzz 116 -0.240385 2 Br fyyz 58 -0.118371 1 Pb fyzz 57 -0.109460 1 Pb fyyz 115 0.082451 2 Br fyyy 118 0.076071 2 Br fzzz Vector 71 Occ=0.000000D+00 E= 6.424528D-01 MO Center= 1.6D+00, 1.1D-07, 1.1D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.978012 2 Br fxyz 54 1.369671 1 Pb fxyz 113 -0.455573 2 Br fxyz 44 0.345627 1 Pb fxyz 32 0.284849 1 Pb dyz 107 -0.222326 2 Br dyz 101 0.194773 2 Br dyz 26 -0.189161 1 Pb dyz 65 0.137962 2 Br s 16 0.098686 1 Pb px Vector 72 Occ=0.000000D+00 E= 6.433564D-01 MO Center= 1.6D+00, 9.1D-08, 9.4D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.979295 2 Br fxyy 124 -1.979247 2 Br fxzz 53 0.704321 1 Pb fxyy 55 -0.704225 1 Pb fxzz 112 -0.225876 2 Br fxyy 114 0.225909 2 Br fxzz 43 0.178524 1 Pb fxyy 45 -0.178501 1 Pb fxzz 31 0.144953 1 Pb dyy 33 -0.144987 1 Pb dzz Vector 73 Occ=0.000000D+00 E= 7.210830D-01 MO Center= 2.8D+00, -6.5D-06, -6.7D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 22.653770 2 Br s 6 13.384497 1 Pb s 64 -6.992947 2 Br s 97 -5.692698 2 Br dxx 100 -5.713556 2 Br dyy 102 -5.713166 2 Br dzz 5 -5.512416 1 Pb s 73 -5.465705 2 Br px 66 4.969497 2 Br s 103 -4.811760 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.769828D-01 MO Center= -9.7D-01, 7.3D-07, 7.5D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 42.083094 1 Pb s 5 -19.166857 1 Pb s 34 -13.375879 1 Pb dxx 37 -10.639292 1 Pb dyy 39 -10.619198 1 Pb dzz 16 -3.456951 1 Pb px 65 3.003698 2 Br s 73 2.797456 2 Br px 33 -2.663155 1 Pb dzz 31 -2.630436 1 Pb dyy Vector 75 Occ=0.000000D+00 E= 7.808661D-01 MO Center= 1.2D+00, 5.9D-08, 6.6D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.717438 2 Br py 75 -5.564271 2 Br pz 120 -3.841964 2 Br fxxy 121 3.739043 2 Br fxxz 71 3.009168 2 Br py 72 -2.928554 2 Br pz 125 -2.524923 2 Br fyyy 127 -2.521921 2 Br fyzz 126 2.454120 2 Br fyyz 128 2.457363 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.856508D-01 MO Center= 1.3D+00, 4.8D-06, 4.9D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.012842 2 Br pz 74 5.851822 2 Br py 121 -3.926670 2 Br fxxz 120 -3.821511 2 Br fxxy 72 3.164253 2 Br pz 71 3.079517 2 Br py 126 -2.704682 2 Br fyyz 128 -2.703491 2 Br fzzz 125 -2.631056 2 Br fyyy 127 -2.632368 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.876425D-01 MO Center= -1.1D+00, 2.3D-07, 2.4D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 14.995104 1 Pb s 5 -7.020698 1 Pb s 65 -4.385072 2 Br s 37 -4.117390 1 Pb dyy 39 -4.082576 1 Pb dzz 16 2.257329 1 Pb px 32 -2.059350 1 Pb dyz 34 -1.669271 1 Pb dxx 28 -1.600953 1 Pb dxx 79 1.604898 2 Br px Vector 78 Occ=0.000000D+00 E= 8.008584D-01 MO Center= -1.0D+00, 2.5D-07, 2.5D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.500229 1 Pb dyy 33 -1.500031 1 Pb dzz 37 -0.933684 1 Pb dyy 39 0.935739 1 Pb dzz 25 -0.702983 1 Pb dyy 27 0.703040 1 Pb dzz 122 -0.293668 2 Br fxyy 124 0.293757 2 Br fxzz 106 0.141266 2 Br dyy 108 -0.141387 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.053437D-01 MO Center= 1.6D+00, -4.6D-07, -4.7D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.236570 2 Br py 75 -5.095670 2 Br pz 125 -3.075244 2 Br fyyy 127 -3.072459 2 Br fyzz 126 2.989550 2 Br fyyz 128 2.992566 2 Br fzzz 71 2.778645 2 Br py 72 -2.703879 2 Br pz 80 2.582329 2 Br py 81 -2.512840 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.108979D-01 MO Center= 1.6D+00, 2.2D-06, 2.3D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.799707 2 Br pz 74 4.670443 2 Br py 126 -2.883173 2 Br fyyz 128 -2.878988 2 Br fzzz 125 -2.801341 2 Br fyyy 127 -2.805891 2 Br fyzz 72 2.548730 2 Br pz 71 2.480089 2 Br py 81 2.421184 2 Br pz 80 2.355983 2 Br py Vector 81 Occ=0.000000D+00 E= 8.180645D-01 MO Center= -9.7D-01, -6.6D-07, -6.8D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.719469 1 Pb s 5 -20.506808 1 Pb s 37 -11.621503 1 Pb dyy 39 -11.652229 1 Pb dzz 34 -10.555300 1 Pb dxx 28 -2.948796 1 Pb dxx 31 -2.032490 1 Pb dyy 33 -1.983026 1 Pb dzz 65 -1.943046 2 Br s 32 1.816893 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.433584D-01 MO Center= -6.9D-01, -1.1D-07, -1.1D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.138564 1 Pb dxy 30 -2.082939 1 Pb dxz 74 1.701628 2 Br py 75 -1.657447 2 Br pz 35 -1.482552 1 Pb dxy 36 1.444044 1 Pb dxz 120 -1.256133 2 Br fxxy 121 1.223407 2 Br fxxz 23 -0.973711 1 Pb dxy 24 0.948384 1 Pb dxz Vector 83 Occ=0.000000D+00 E= 8.448859D-01 MO Center= -7.9D-01, 2.5D-07, 2.6D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.169668 1 Pb dxz 29 2.113193 1 Pb dxy 75 1.801912 2 Br pz 74 1.754929 2 Br py 36 -1.580342 1 Pb dxz 35 -1.539154 1 Pb dxy 121 -1.179299 2 Br fxxz 120 -1.148654 2 Br fxxy 24 -0.984768 1 Pb dxz 81 0.975647 2 Br pz Vector 84 Occ=0.000000D+00 E= 8.788188D-01 MO Center= 1.5D+00, -1.0D-06, -1.0D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.468935 1 Pb s 79 -8.136701 2 Br px 73 -7.145585 2 Br px 122 6.160014 2 Br fxyy 124 6.159711 2 Br fxzz 34 -5.318084 1 Pb dxx 5 -5.231323 1 Pb s 103 4.360590 2 Br dxx 16 -3.899511 1 Pb px 70 -3.787031 2 Br px Vector 85 Occ=0.000000D+00 E= 1.095356D+00 MO Center= 4.6D-01, -1.7D-07, -1.7D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.426051 1 Pb s 5 -8.639707 1 Pb s 37 -4.647554 1 Pb dyy 39 -4.647943 1 Pb dzz 34 -4.097332 1 Pb dxx 16 3.525839 1 Pb px 73 -2.659027 2 Br px 53 -2.049444 1 Pb fxyy 55 -2.049674 1 Pb fxzz 119 1.984732 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.366954D+00 MO Center= -1.0D+00, -2.2D-08, -2.1D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.992248 1 Pb py 15 -3.884977 1 Pb pz 51 -3.402235 1 Pb fxxy 56 -3.398056 1 Pb fyyy 58 -3.410415 1 Pb fyzz 52 3.310809 1 Pb fxxz 57 3.319810 1 Pb fyyz 59 3.306394 1 Pb fzzz 17 2.929837 1 Pb py 18 -2.851086 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.389202D+00 MO Center= -1.0D+00, -1.5D-07, -1.5D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.006038 1 Pb pz 14 3.898397 1 Pb py 52 -3.430902 1 Pb fxxz 57 -3.429260 1 Pb fyyz 59 -3.434215 1 Pb fzzz 51 -3.338724 1 Pb fxxy 56 -3.342088 1 Pb fyyy 58 -3.336711 1 Pb fyzz 18 2.966380 1 Pb pz 17 2.886701 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.413348D+00 MO Center= 1.2D+00, -7.9D-08, -8.2D-08, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.573826 2 Br s 64 -15.728859 2 Br s 97 -15.508454 2 Br dxx 100 -15.313648 2 Br dyy 102 -15.313770 2 Br dzz 6 14.641366 1 Pb s 103 -6.947061 2 Br dxx 106 -6.737698 2 Br dyy 108 -6.737686 2 Br dzz 66 5.319735 2 Br s Vector 89 Occ=0.000000D+00 E= 1.451344D+00 MO Center= 3.9D-01, -1.2D-07, -1.2D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 30.220372 2 Br s 6 12.831810 1 Pb s 64 -9.158343 2 Br s 97 -8.992174 2 Br dxx 100 -8.566655 2 Br dyy 102 -8.566623 2 Br dzz 103 -4.441509 2 Br dxx 106 -4.308641 2 Br dyy 108 -4.308694 2 Br dzz 13 4.139604 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.762670D+00 MO Center= 1.5D+00, 8.8D-07, 9.0D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.651947 2 Br dxy 98 -1.630808 2 Br dxy 93 -1.607522 2 Br dxz 99 1.586951 2 Br dxz 110 -1.230960 2 Br fxxy 111 1.197859 2 Br fxxz 74 0.953101 2 Br py 75 -0.927504 2 Br pz 104 0.808726 2 Br dxy 105 -0.786975 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.767636D+00 MO Center= 1.6D+00, 1.6D-06, 1.6D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.698865 2 Br dxz 99 -1.680686 2 Br dxz 92 1.653166 2 Br dxy 98 -1.635476 2 Br dxy 111 -1.200607 2 Br fxxz 110 -1.168309 2 Br fxxy 75 0.944364 2 Br pz 74 0.918924 2 Br py 105 0.824128 2 Br dxz 104 0.801961 2 Br dxy Vector 92 Occ=0.000000D+00 E= 1.792502D+00 MO Center= 1.3D+00, -2.0D-06, -2.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 4.210934 2 Br fxyz 6 -3.383069 1 Pb s 123 -2.663419 2 Br fxyz 44 -1.943046 1 Pb fxyz 65 1.818644 2 Br s 95 -1.245196 2 Br dyz 5 1.210308 1 Pb s 101 1.210770 2 Br dyz 34 0.932084 1 Pb dxx 54 0.913899 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.793482D+00 MO Center= 1.3D+00, -1.0D-06, -1.1D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.103683 2 Br fxyy 114 -2.104205 2 Br fxzz 122 -1.333558 2 Br fxyy 124 1.333093 2 Br fxzz 43 -0.923588 1 Pb fxyy 45 0.923429 1 Pb fxzz 94 -0.669395 2 Br dyy 96 0.669484 2 Br dzz 100 0.650880 2 Br dyy 102 -0.649629 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.805934D+00 MO Center= 1.8D+00, -1.7D-07, -1.7D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.762019 1 Pb s 95 -2.435035 2 Br dyz 101 2.341901 2 Br dyz 113 -1.881025 2 Br fxyz 65 -1.295654 2 Br s 44 1.280638 1 Pb fxyz 123 1.230411 2 Br fxyz 5 -1.003530 1 Pb s 107 -0.933156 2 Br dyz 34 -0.765386 1 Pb dxx Vector 95 Occ=0.000000D+00 E= 1.806444D+00 MO Center= 1.8D+00, -8.0D-07, -8.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.193773 2 Br dyy 96 -1.193790 2 Br dzz 100 -1.148356 2 Br dyy 102 1.148069 2 Br dzz 112 1.064461 2 Br fxyy 114 -1.064319 2 Br fxzz 122 -0.696463 2 Br fxyy 124 0.696580 2 Br fxzz 43 -0.662781 1 Pb fxyy 45 0.662820 1 Pb fxzz Vector 96 Occ=0.000000D+00 E= 1.840645D+00 MO Center= 1.7D+00, -3.6D-06, -3.7D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.387081 2 Br fyzz 116 2.198209 2 Br fyyz 127 -1.564156 2 Br fyzz 126 -1.440513 2 Br fyyz 115 -0.811438 2 Br fyyy 118 -0.749084 2 Br fzzz 48 0.590326 1 Pb fyzz 47 0.542315 1 Pb fyyz 125 0.532276 2 Br fyyy 128 0.491257 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.840899D+00 MO Center= 1.8D+00, 1.4D-06, 1.5D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.442706 2 Br fyyz 117 -2.253913 2 Br fyzz 126 -1.585817 2 Br fyyz 127 1.461736 2 Br fyzz 118 -0.773741 2 Br fzzz 115 0.709843 2 Br fyyy 47 0.590268 1 Pb fyyz 48 -0.546426 1 Pb fyzz 128 0.523114 2 Br fzzz 125 -0.481512 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.841012D+00 MO Center= 1.0D+00, 3.1D-06, 3.2D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 31.846781 1 Pb s 65 -15.619278 2 Br s 5 -11.689376 1 Pb s 34 -8.621482 1 Pb dxx 73 8.518824 2 Br px 37 -7.889597 1 Pb dyy 39 -7.890694 1 Pb dzz 100 5.229172 2 Br dyy 102 5.225988 2 Br dzz 64 4.881934 2 Br s Vector 99 Occ=0.000000D+00 E= 1.859740D+00 MO Center= 1.5D+00, -8.1D-07, -8.3D-07, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.682870 2 Br fxxy 111 -1.637400 2 Br fxxz 120 -1.404342 2 Br fxxy 121 1.366388 2 Br fxxz 98 -1.154633 2 Br dxy 99 1.123437 2 Br dxz 92 1.069010 2 Br dxy 93 -1.040127 2 Br dxz 41 0.849870 1 Pb fxxy 42 -0.826907 1 Pb fxxz Vector 100 Occ=0.000000D+00 E= 1.865338D+00 MO Center= 1.6D+00, 7.5D-07, 7.7D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.819120 2 Br fxxz 110 1.769958 2 Br fxxy 121 -1.488985 2 Br fxxz 120 -1.448758 2 Br fxxy 99 -1.079613 2 Br dxz 98 -1.050436 2 Br dxy 93 0.988181 2 Br dxz 92 0.961475 2 Br dxy 116 -0.830337 2 Br fyyz 117 -0.831847 2 Br fyzz Vector 101 Occ=0.000000D+00 E= 1.873821D+00 MO Center= -6.0D-01, 1.9D-07, 1.9D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.799774 1 Pb fyzz 47 1.657406 1 Pb fyyz 58 -1.089342 1 Pb fyzz 57 -1.009491 1 Pb fyyz 117 -0.655794 2 Br fyzz 46 -0.595198 1 Pb fyyy 116 -0.590719 2 Br fyyz 49 -0.547623 1 Pb fzzz 127 0.451059 2 Br fyzz 111 -0.439486 2 Br fxxz Vector 102 Occ=0.000000D+00 E= 1.876115D+00 MO Center= -6.6D-01, 9.0D-08, 9.2D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.828552 1 Pb fyyz 48 -1.684744 1 Pb fyzz 57 -0.938166 1 Pb fyyz 58 0.853488 1 Pb fyzz 116 -0.825891 2 Br fyyz 117 0.771416 2 Br fyzz 49 -0.594678 1 Pb fzzz 126 0.585036 2 Br fyyz 46 0.546331 1 Pb fyyy 127 -0.548095 2 Br fyzz Vector 103 Occ=0.000000D+00 E= 1.910400D+00 MO Center= -6.1D-02, 2.1D-07, 2.2D-07, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.621057 1 Pb s 44 -3.585712 1 Pb fxyz 113 -3.118119 2 Br fxyz 123 2.389338 2 Br fxyz 54 2.253855 1 Pb fxyz 65 -2.087107 2 Br s 5 -1.378498 1 Pb s 73 1.326754 2 Br px 34 -0.935914 1 Pb dxx 37 -0.902307 1 Pb dyy Vector 104 Occ=0.000000D+00 E= 1.911588D+00 MO Center= -9.6D-02, 3.7D-07, 3.8D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.813472 1 Pb fxyy 45 -1.813485 1 Pb fxzz 112 1.565864 2 Br fxyy 114 -1.565845 2 Br fxzz 122 -1.201682 2 Br fxyy 124 1.201696 2 Br fxzz 53 -1.143269 1 Pb fxyy 55 1.143226 1 Pb fxzz 100 -0.126839 2 Br dyy 102 0.126664 2 Br dzz Vector 105 Occ=0.000000D+00 E= 2.013716D+00 MO Center= 5.9D-02, -5.2D-08, -5.4D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.122640 2 Br fxxy 111 -2.065424 2 Br fxxz 41 -1.610032 1 Pb fxxy 42 1.566623 1 Pb fxxz 74 -1.476807 2 Br py 75 1.437052 2 Br pz 51 1.223200 1 Pb fxxy 52 -1.190224 1 Pb fxxz 120 -1.132863 2 Br fxxy 121 1.102297 2 Br fxxz Vector 106 Occ=0.000000D+00 E= 2.018437D+00 MO Center= 8.9D-01, -3.3D-07, -3.4D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 75.155835 1 Pb s 5 -24.744111 1 Pb s 37 -18.006563 1 Pb dyy 39 -18.006676 1 Pb dzz 34 -16.976543 1 Pb dxx 65 -8.602160 2 Br s 31 -7.482801 1 Pb dyy 33 -7.482775 1 Pb dzz 28 -7.277900 1 Pb dxx 4 -7.121161 1 Pb s Vector 107 Occ=0.000000D+00 E= 2.032481D+00 MO Center= -1.0D-01, 4.2D-06, 4.3D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.002465 2 Br fxxz 110 1.948456 2 Br fxxy 42 -1.684865 1 Pb fxxz 41 -1.639437 1 Pb fxxy 75 -1.509378 2 Br pz 74 -1.468609 2 Br py 52 1.228498 1 Pb fxxz 51 1.195372 1 Pb fxxy 121 -1.034869 2 Br fxxz 120 -1.006991 2 Br fxxy Vector 108 Occ=0.000000D+00 E= 2.033040D+00 MO Center= 4.1D-01, -4.1D-06, -4.2D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.715247 1 Pb s 5 -27.476571 1 Pb s 34 -20.721257 1 Pb dxx 37 -20.274703 1 Pb dyy 39 -20.274893 1 Pb dzz 65 -9.942880 2 Br s 28 -8.823804 1 Pb dxx 4 -8.677051 1 Pb s 31 -8.420987 1 Pb dyy 33 -8.420922 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.130762D+00 MO Center= 2.0D+00, 4.6D-08, 4.7D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.218939 2 Br py 75 -18.702552 2 Br pz 71 11.004789 2 Br py 72 -10.709104 2 Br pz 77 -6.408851 2 Br py 78 6.236652 2 Br pz 120 -6.193208 2 Br fxxy 125 -6.071082 2 Br fyyy 127 -6.069765 2 Br fyzz 121 6.026810 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.133182D+00 MO Center= 2.0D+00, 5.2D-07, 5.4D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.198724 2 Br pz 74 18.682866 2 Br py 72 10.993732 2 Br pz 71 10.698338 2 Br py 78 -6.404425 2 Br pz 77 -6.232343 2 Br py 121 -6.186608 2 Br fxxz 126 -6.072275 2 Br fyyz 128 -6.069910 2 Br fzzz 120 -6.020374 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.203237D+00 MO Center= 1.3D-01, 9.4D-08, 9.7D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 15.641078 2 Br px 6 14.857893 1 Pb s 70 8.972528 2 Br px 122 -6.182758 2 Br fxyy 124 -6.183631 2 Br fxzz 76 -5.398174 2 Br px 79 5.387342 2 Br px 109 -4.801180 2 Br fxxx 5 -4.774158 1 Pb s 119 -4.599653 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255113D+00 MO Center= 1.6D+00, -2.6D-07, -2.6D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -22.146552 2 Br px 6 20.539595 1 Pb s 65 -14.404515 2 Br s 70 -12.637554 2 Br px 119 8.390116 2 Br fxxx 5 -8.177088 1 Pb s 76 7.319051 2 Br px 112 6.673328 2 Br fxyy 114 6.673677 2 Br fxzz 122 6.434132 2 Br fxyy Vector 113 Occ=0.000000D+00 E= 3.894609D+00 MO Center= -9.9D-01, -7.1D-10, 1.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.053508 1 Pb py 15 -5.889646 1 Pb pz 58 -3.278263 1 Pb fyzz 51 -3.255660 1 Pb fxxy 56 -3.269848 1 Pb fyyy 57 3.190236 1 Pb fyyz 52 3.167532 1 Pb fxxz 59 3.181098 1 Pb fzzz 41 -2.500987 1 Pb fxxy 46 -2.500871 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.928225D+00 MO Center= -9.9D-01, -1.6D-07, -1.6D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.036096 1 Pb pz 14 5.872699 1 Pb py 52 -3.250727 1 Pb fxxz 57 -3.251442 1 Pb fyyz 59 -3.260925 1 Pb fzzz 51 -3.162731 1 Pb fxxy 56 -3.172919 1 Pb fyyy 58 -3.162626 1 Pb fyzz 47 -2.507476 1 Pb fyyz 42 -2.490061 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.949771D+00 MO Center= -8.3D-01, 4.9D-08, 5.0D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.706149 1 Pb px 73 -8.725163 2 Br px 50 -5.000847 1 Pb fxxx 53 -4.951997 1 Pb fxyy 55 -4.951766 1 Pb fxzz 70 -4.666050 2 Br px 6 -4.316890 1 Pb s 43 -3.572947 1 Pb fxyy 45 -3.573597 1 Pb fxzz 40 -3.517732 1 Pb fxxx Vector 116 Occ=0.000000D+00 E= 4.254328D+00 MO Center= 1.6D+00, 5.7D-06, 5.8D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 26.655823 2 Br px 70 14.251649 2 Br px 109 -9.677213 2 Br fxxx 112 -9.599154 2 Br fxyy 114 -9.599150 2 Br fxzz 122 -6.821844 2 Br fxyy 124 -6.821850 2 Br fxzz 119 -6.623462 2 Br fxxx 76 -6.183887 2 Br px 65 6.083875 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289130D+00 MO Center= 2.0D+00, 6.1D-09, -9.8D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.496722 2 Br py 75 -26.789853 2 Br pz 71 14.692128 2 Br py 72 -14.314432 2 Br pz 110 -9.948793 2 Br fxxy 115 -9.954284 2 Br fyyy 117 -9.953808 2 Br fyzz 111 9.693034 2 Br fxxz 116 9.697885 2 Br fyyz 118 9.698395 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.290265D+00 MO Center= 2.0D+00, -8.8D-06, -9.0D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.520302 2 Br pz 74 26.812789 2 Br py 72 14.705705 2 Br pz 71 14.327639 2 Br py 111 -9.955599 2 Br fxxz 116 -9.960980 2 Br fyyz 118 -9.960694 2 Br fzzz 110 -9.699655 2 Br fxxy 115 -9.704610 2 Br fyyy 117 -9.704925 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.356589D+00 MO Center= 2.3D+00, 3.1D-06, 3.2D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.194605 2 Br px 70 16.220630 2 Br px 109 -10.689504 2 Br fxxx 112 -10.707321 2 Br fxyy 114 -10.707366 2 Br fxzz 119 -8.114647 2 Br fxxx 122 -7.965564 2 Br fxyy 124 -7.965527 2 Br fxzz 76 -7.257668 2 Br px 62 -4.892491 2 Br s Vector 120 Occ=0.000000D+00 E= 4.964650D+00 MO Center= -9.1D-01, 8.9D-09, 8.9D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 84.326666 1 Pb s 4 -29.506304 1 Pb s 37 -20.205551 1 Pb dyy 39 -20.205524 1 Pb dzz 34 -19.731135 1 Pb dxx 5 -17.681619 1 Pb s 3 13.339651 1 Pb s 28 -11.528280 1 Pb dxx 31 -11.461799 1 Pb dyy 33 -11.461925 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.079984D+00 MO Center= 2.0D+00, -1.0D-08, -1.1D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.528880 2 Br s 65 41.022879 2 Br s 62 36.116500 2 Br s 64 -20.656275 2 Br s 97 -18.511297 2 Br dxx 100 -18.299633 2 Br dyy 102 -18.299632 2 Br dzz 94 -13.327248 2 Br dyy 96 -13.327252 2 Br dzz 91 -13.216356 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.516838D+01 MO Center= -9.8D-01, 1.1D-08, 1.1D-08, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.646995 1 Pb s 6 -38.221039 1 Pb s 5 29.649410 1 Pb s 3 -19.140115 1 Pb s 22 -16.225332 1 Pb dxx 25 -16.213382 1 Pb dyy 27 -16.213372 1 Pb dzz 37 9.126344 1 Pb dyy 39 9.126338 1 Pb dzz 34 8.900853 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901614D+01 MO Center= -9.9D-01, 1.4D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.177912 1 Pb py 15 -1.146067 1 Pb pz 8 -1.031066 1 Pb py 9 1.003191 1 Pb pz 41 -0.705516 1 Pb fxxy 46 -0.704875 1 Pb fyyy 48 -0.704645 1 Pb fyzz 42 0.686442 1 Pb fxxz 47 0.685576 1 Pb fyyz 49 0.685825 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902377D+01 MO Center= -9.9D-01, 1.0D-08, 1.0D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.179261 1 Pb pz 14 1.147380 1 Pb py 9 -1.031169 1 Pb pz 8 -1.003291 1 Pb py 42 -0.706148 1 Pb fxxz 47 -0.705652 1 Pb fyyz 49 -0.705487 1 Pb fzzz 41 -0.687057 1 Pb fxxy 46 -0.686410 1 Pb fyyy 48 -0.686589 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904705D+01 MO Center= -9.9D-01, 2.7D-10, 2.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.733323 1 Pb px 6 -1.527606 1 Pb s 7 -1.439907 1 Pb px 40 -1.017235 1 Pb fxxx 43 -1.017616 1 Pb fxyy 45 -1.017625 1 Pb fxzz 50 -0.945839 1 Pb fxxx 53 -0.945037 1 Pb fxyy 55 -0.945032 1 Pb fxzz 10 0.925088 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.678712D+01 MO Center= -9.9D-01, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.007658 1 Pb s 5 25.764031 1 Pb s 6 -14.956484 1 Pb s 22 -14.770130 1 Pb dxx 25 -14.765936 1 Pb dyy 27 -14.765934 1 Pb dzz 2 -14.161438 1 Pb s 3 -10.673554 1 Pb s 1 6.414070 1 Pb s 37 3.567779 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849321D+01 MO Center= 2.0D+00, 1.5D-11, 1.6D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.615155 2 Br s 85 -15.975832 2 Br dxx 88 -15.974435 2 Br dyy 90 -15.974435 2 Br dzz 61 15.321823 2 Br s 64 13.072674 2 Br s 63 5.304171 2 Br s 91 -4.108335 2 Br dxx 94 -4.116984 2 Br dyy 96 -4.116984 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323974D+02 MO Center= -9.9D-01, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.242232 1 Pb s 5 11.072375 1 Pb s 2 -7.504231 1 Pb s 22 -6.381534 1 Pb dxx 25 -6.380137 1 Pb dyy 27 -6.380137 1 Pb dzz 6 -5.243030 1 Pb s 1 4.918653 1 Pb s 3 -4.050299 1 Pb s 37 1.250117 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856448D+02 MO Center= 2.0D+00, -8.4D-13, -8.6D-13, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001032 2 Br s 62 0.025589 2 Br s Vector 2 Occ=1.000000D+00 E=-6.360129D+01 MO Center= 2.0D+00, -8.6D-10, -8.8D-10, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097160 2 Br s 65 -0.050482 2 Br s 85 0.049078 2 Br dxx 88 0.049002 2 Br dyy 90 0.049002 2 Br dzz 63 -0.047394 2 Br s 64 -0.031419 2 Br s 91 0.025909 2 Br dxx 94 0.025894 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742408D+01 MO Center= 2.0D+00, -2.2D-11, -2.3D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000526 2 Br px Vector 4 Occ=1.000000D+00 E=-5.742316D+01 MO Center= 2.0D+00, -2.7D-11, -2.8D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717003 2 Br py 69 -0.697652 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.742294D+01 MO Center= 2.0D+00, 7.9D-10, 8.1D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717003 2 Br pz 68 0.697652 2 Br py Vector 6 Occ=1.000000D+00 E=-9.255435D+00 MO Center= 2.0D+00, -1.4D-08, -1.5D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943808 2 Br s 64 0.059329 2 Br s 65 0.034755 2 Br s Vector 7 Occ=1.000000D+00 E=-7.078504D+00 MO Center= 2.0D+00, -5.1D-09, -5.3D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023876 2 Br px 73 0.093518 2 Br px 112 -0.035001 2 Br fxyy 114 -0.035003 2 Br fxzz 109 -0.033865 2 Br fxxx 76 0.027151 2 Br px 119 -0.025552 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.069382D+00 MO Center= 2.0D+00, -4.9D-09, -5.0D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726544 2 Br py 72 -0.706934 2 Br pz 74 0.051618 2 Br py 75 -0.050225 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.068723D+00 MO Center= 2.0D+00, 7.2D-09, 7.4D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726474 2 Br pz 71 0.706866 2 Br py 75 0.051442 2 Br pz 74 0.050054 2 Br py Vector 10 Occ=1.000000D+00 E=-5.966893D+00 MO Center= -9.9D-01, 9.2D-09, 9.2D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000309 1 Pb s 2 0.961954 1 Pb s 4 -0.415231 1 Pb s 1 -0.295764 1 Pb s 6 -0.192117 1 Pb s 37 0.046403 1 Pb dyy 39 0.046409 1 Pb dzz 34 0.045316 1 Pb dxx 5 -0.041758 1 Pb s 28 0.041035 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.769510D+00 MO Center= -9.9D-01, -2.0D-09, -1.6D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802483 1 Pb py 12 -0.780826 1 Pb pz 8 -0.201290 1 Pb py 9 0.195857 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.768829D+00 MO Center= -9.9D-01, -1.3D-09, -1.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119544 1 Pb px 7 -0.280867 1 Pb px 13 0.025721 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.752538D+00 MO Center= -9.9D-01, -1.7D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804003 1 Pb pz 11 0.782305 1 Pb py 9 -0.201619 1 Pb pz 8 -0.196178 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.115934D+00 MO Center= 2.0D+00, 1.8D-09, 1.8D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971255 2 Br dxx 88 -0.486037 2 Br dyy 90 -0.485247 2 Br dzz 91 0.064396 2 Br dxx 94 -0.045357 2 Br dyy 96 -0.045296 2 Br dzz 65 0.038796 2 Br s 89 0.028874 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.110805D+00 MO Center= 2.0D+00, 7.1D-10, 7.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206126 2 Br dxy 87 -1.173574 2 Br dxz 92 0.089156 2 Br dxy 93 -0.086750 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.110278D+00 MO Center= 2.0D+00, 3.6D-09, 3.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206158 2 Br dxz 86 1.173605 2 Br dxy 93 0.089075 2 Br dxz 92 0.086671 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.098691D+00 MO Center= 2.0D+00, 3.6D-09, 3.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840699 2 Br dyy 90 -0.840699 2 Br dzz 94 0.063317 2 Br dyy 96 -0.063317 2 Br dzz 89 0.045981 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.098685D+00 MO Center= 2.0D+00, 3.8D-09, 3.9D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681149 2 Br dyz 95 0.126614 2 Br dyz 90 0.031339 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.215048D+00 MO Center= -9.8D-01, 1.3D-09, 1.2D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.794325 1 Pb dxx 26 0.774971 1 Pb dyz 25 -0.407511 1 Pb dyy 27 -0.386306 1 Pb dzz 28 0.129644 1 Pb dxx 32 0.121034 1 Pb dyz 31 -0.062119 1 Pb dyy 33 -0.058807 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.214296D+00 MO Center= -9.9D-01, 3.9D-09, 4.0D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134043 1 Pb dxy 24 -1.103437 1 Pb dxz 29 0.177660 1 Pb dxy 30 -0.172865 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.197587D+00 MO Center= -9.9D-01, 9.3D-09, 8.7D-09, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794468 1 Pb dyy 27 -0.794468 1 Pb dzz 31 0.118040 1 Pb dyy 33 -0.118040 1 Pb dzz 26 0.043477 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.197213D+00 MO Center= -9.9D-01, 3.1D-08, 3.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138811 1 Pb dxz 23 1.108076 1 Pb dxy 30 0.170220 1 Pb dxz 29 0.165626 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.192593D+00 MO Center= -9.9D-01, 5.2D-09, 5.4D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.384944 1 Pb dyz 22 -0.449777 1 Pb dxx 27 0.240728 1 Pb dzz 32 0.204343 1 Pb dyz 25 0.202833 1 Pb dyy 6 -0.088552 1 Pb s 28 -0.058304 1 Pb dxx 33 0.045231 1 Pb dzz 31 0.039640 1 Pb dyy 3 0.027123 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.013868D+00 MO Center= 1.9D+00, -7.0D-08, -7.2D-08, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600182 2 Br s 65 0.297505 2 Br s 64 0.266356 2 Br s 22 -0.058709 1 Pb dxx 5 0.052265 1 Pb s 3 -0.048554 1 Pb s 73 -0.040325 2 Br px 62 -0.034573 2 Br s 2 0.029691 1 Pb s 27 0.029630 1 Pb dzz Vector 25 Occ=1.000000D+00 E=-7.375554D-01 MO Center= -8.8D-01, 3.8D-07, 3.9D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.394451 1 Pb s 3 -0.712983 1 Pb s 5 0.493050 1 Pb s 2 0.444702 1 Pb s 4 -0.319729 1 Pb s 37 -0.237165 1 Pb dyy 39 -0.237141 1 Pb dzz 34 -0.225562 1 Pb dxx 1 -0.122012 1 Pb s 33 -0.094697 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.568906D-01 MO Center= 2.0D+00, -4.6D-08, -4.7D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.284721 2 Br py 75 -0.277038 2 Br pz 77 0.251394 2 Br py 78 -0.244610 2 Br pz 80 0.174233 2 Br py 81 -0.169532 2 Br pz 71 -0.077062 2 Br py 120 0.077061 2 Br fxxy 72 0.074982 2 Br pz 121 -0.074982 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.548447D-01 MO Center= 2.0D+00, 4.1D-07, 4.2D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295648 2 Br pz 74 0.287670 2 Br py 78 0.249316 2 Br pz 77 0.242588 2 Br py 81 0.175510 2 Br pz 80 0.170774 2 Br py 72 -0.071684 2 Br pz 121 0.071763 2 Br fxxz 71 -0.069750 2 Br py 120 0.069826 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.866863D-01 MO Center= 1.2D+00, -2.8D-07, -2.9D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.307211 1 Pb px 6 0.297965 1 Pb s 76 0.292665 2 Br px 73 0.214340 2 Br px 79 0.208913 2 Br px 10 0.203134 1 Pb px 70 -0.143084 2 Br px 3 -0.120828 1 Pb s 13 -0.116532 1 Pb px 119 0.116238 2 Br fxxx Vector 29 Occ=0.000000D+00 E=-2.892086D-01 MO Center= -9.5D-01, 1.3D-07, 1.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.484908 1 Pb py 18 -0.471821 1 Pb pz 11 -0.286321 1 Pb py 12 0.278594 1 Pb pz 20 0.184494 1 Pb py 21 -0.179517 1 Pb pz 14 0.162954 1 Pb py 15 -0.158556 1 Pb pz 74 -0.069718 2 Br py 75 0.067836 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.703638D-01 MO Center= -9.9D-01, 2.7D-07, 2.8D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.646941 1 Pb pz 17 0.629484 1 Pb py 12 -0.267788 1 Pb pz 11 -0.260561 1 Pb py 21 0.201950 1 Pb pz 20 0.196499 1 Pb py 15 0.182852 1 Pb pz 14 0.177918 1 Pb py 57 -0.164088 1 Pb fyyz 58 -0.162497 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.378920D-01 MO Center= -5.6D-01, -1.4D-06, -1.5D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.014084 1 Pb s 16 0.688356 1 Pb px 19 0.368019 1 Pb px 10 -0.353411 1 Pb px 79 0.309949 2 Br px 65 -0.283030 2 Br s 34 -0.273582 1 Pb dxx 37 -0.222007 1 Pb dyy 39 -0.222713 1 Pb dzz 5 -0.198677 1 Pb s Vector 32 Occ=0.000000D+00 E=-1.364938D-01 MO Center= -4.7D-02, 4.4D-06, 4.5D-06, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.766779 1 Pb s 66 -3.069568 2 Br s 5 -1.053956 1 Pb s 39 -1.042827 1 Pb dzz 37 -1.034327 1 Pb dyy 82 0.791496 2 Br px 34 -0.754900 1 Pb dxx 106 0.719140 2 Br dyy 108 0.718535 2 Br dzz 103 0.594855 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.873434D-02 MO Center= 3.1D+00, 4.8D-06, 4.9D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.674619 1 Pb s 66 1.388163 2 Br s 82 0.960266 2 Br px 5 -0.681003 1 Pb s 73 -0.675590 2 Br px 79 -0.653669 2 Br px 39 -0.596607 1 Pb dzz 37 -0.588645 1 Pb dyy 119 0.334223 2 Br fxxx 70 -0.294326 2 Br px Vector 34 Occ=0.000000D+00 E=-7.366065D-02 MO Center= 1.8D+00, 6.6D-07, 6.9D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.938088 2 Br py 84 -0.912793 2 Br pz 80 -0.641513 2 Br py 81 0.624214 2 Br pz 74 -0.493120 2 Br py 75 0.479819 2 Br pz 17 -0.316171 1 Pb py 18 0.307645 1 Pb pz 125 0.255016 2 Br fyyy 127 0.255364 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.266457D-02 MO Center= 1.7D+00, -6.1D-06, -6.3D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.950416 2 Br pz 83 0.924790 2 Br py 81 -0.592851 2 Br pz 80 -0.576867 2 Br py 36 0.396214 1 Pb dxz 35 0.385526 1 Pb dxy 75 -0.376126 2 Br pz 74 -0.365988 2 Br py 126 0.202393 2 Br fyyz 128 0.203255 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.226182D-02 MO Center= -1.6D+00, -4.9D-06, -5.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.675080 1 Pb px 6 0.924863 1 Pb s 16 -0.782882 1 Pb px 103 -0.733703 2 Br dxx 79 0.621972 2 Br px 10 0.261821 1 Pb px 39 -0.243598 1 Pb dzz 37 -0.241261 1 Pb dyy 66 0.240415 2 Br s 122 -0.230079 2 Br fxyy Vector 37 Occ=0.000000D+00 E=-4.610251D-02 MO Center= -1.2D+00, -3.5D-06, -3.6D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.027229 1 Pb py 21 -0.999549 1 Pb pz 17 -0.796228 1 Pb py 18 0.774772 1 Pb pz 35 -0.611624 1 Pb dxy 36 0.595149 1 Pb dxz 104 0.349141 2 Br dxy 105 -0.339737 2 Br dxz 83 -0.321087 2 Br py 84 0.312427 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.883585D-02 MO Center= -7.5D-01, -7.8D-07, -8.2D-07, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.791284 1 Pb dxz 35 0.769962 1 Pb dxy 21 -0.691730 1 Pb pz 20 -0.673103 1 Pb py 18 0.477771 1 Pb pz 17 0.464907 1 Pb py 105 -0.426081 2 Br dxz 104 -0.414601 2 Br dxy 75 0.222812 2 Br pz 74 0.216805 2 Br py Vector 39 Occ=0.000000D+00 E=-3.861910D-02 MO Center= -5.3D-01, 3.7D-06, 3.8D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.900206 1 Pb dyy 39 -0.900165 1 Pb dzz 106 0.264911 2 Br dyy 108 -0.264906 2 Br dzz 31 -0.195125 1 Pb dyy 33 0.195123 1 Pb dzz 25 -0.142810 1 Pb dyy 27 0.142812 1 Pb dzz 38 0.049319 1 Pb dyz 94 0.036765 2 Br dyy Vector 40 Occ=0.000000D+00 E=-3.643943D-02 MO Center= -3.4D-01, 4.0D-06, 4.2D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.690450 1 Pb dyz 6 -1.337476 1 Pb s 5 0.855787 1 Pb s 66 -0.631149 2 Br s 39 0.604382 1 Pb dzz 37 0.558069 1 Pb dyy 82 0.518961 2 Br px 107 0.516123 2 Br dyz 19 0.372802 1 Pb px 34 0.360420 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.031400D-02 MO Center= 7.9D-01, -1.8D-06, -1.9D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.825693 1 Pb py 21 0.803441 1 Pb pz 17 0.777995 1 Pb py 18 -0.757029 1 Pb pz 35 -0.653519 1 Pb dxy 36 0.635908 1 Pb dxz 83 0.516468 2 Br py 104 0.518177 2 Br dxy 84 -0.502550 2 Br pz 105 -0.504208 2 Br dxz Vector 42 Occ=0.000000D+00 E=-2.768136D-03 MO Center= 3.4D-01, 3.0D-06, 3.1D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.032545 1 Pb pz 20 1.004715 1 Pb py 18 -0.868562 1 Pb pz 17 -0.845153 1 Pb py 84 -0.560372 2 Br pz 83 -0.545267 2 Br py 36 0.536525 1 Pb dxz 35 0.522061 1 Pb dxy 105 -0.379155 2 Br dxz 104 -0.368940 2 Br dxy Vector 43 Occ=0.000000D+00 E= 2.251978D-02 MO Center= 2.8D-01, -9.6D-07, -9.9D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.830882 1 Pb s 65 -2.346383 2 Br s 37 -2.035102 1 Pb dyy 39 -2.031225 1 Pb dzz 5 -2.005155 1 Pb s 16 0.902261 1 Pb px 82 -0.743903 2 Br px 100 0.520111 2 Br dyy 102 0.520297 2 Br dzz 107 0.505078 2 Br dyz Vector 44 Occ=0.000000D+00 E= 4.754205D-02 MO Center= 1.5D+00, 4.4D-07, 4.5D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.781542 2 Br dyy 108 -0.781540 2 Br dzz 37 -0.481353 1 Pb dyy 39 0.481352 1 Pb dzz 94 0.097449 2 Br dyy 96 -0.097448 2 Br dzz 31 0.094505 1 Pb dyy 33 -0.094504 1 Pb dzz 53 0.093365 1 Pb fxyy 55 -0.093364 1 Pb fxzz Vector 45 Occ=0.000000D+00 E= 4.982793D-02 MO Center= 1.3D+00, 5.1D-07, 5.2D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.479914 2 Br dyz 38 -1.013611 1 Pb dyz 6 -0.784530 1 Pb s 65 0.787476 2 Br s 66 0.373920 2 Br s 37 0.343929 1 Pb dyy 39 0.316195 1 Pb dzz 106 -0.300869 2 Br dyy 108 -0.260378 2 Br dzz 64 -0.214626 2 Br s Vector 46 Occ=0.000000D+00 E= 8.885258D-02 MO Center= 1.9D+00, -1.0D-05, -1.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.373979 1 Pb s 65 2.010351 2 Br s 103 -1.923924 2 Br dxx 66 1.831447 2 Br s 16 1.400924 1 Pb px 34 -1.196053 1 Pb dxx 19 -1.026474 1 Pb px 79 -0.988117 2 Br px 5 -0.945413 1 Pb s 82 0.884148 2 Br px Vector 47 Occ=0.000000D+00 E= 1.089680D-01 MO Center= 9.7D-01, -2.6D-06, -2.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.822434 1 Pb s 66 5.698171 2 Br s 5 -3.708550 1 Pb s 65 3.215825 2 Br s 37 -2.989007 1 Pb dyy 39 -2.986248 1 Pb dzz 34 -2.741862 1 Pb dxx 106 -2.438977 2 Br dyy 108 -2.440935 2 Br dzz 103 -1.710662 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.172257D-01 MO Center= 8.6D-01, -1.9D-06, -1.9D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.489831 1 Pb dxz 35 1.449611 1 Pb dxy 105 1.397422 2 Br dxz 104 1.359697 2 Br dxy 84 -0.545752 2 Br pz 83 -0.531019 2 Br py 21 0.461829 1 Pb pz 20 0.449361 1 Pb py 75 0.388378 2 Br pz 74 0.377893 2 Br py Vector 49 Occ=0.000000D+00 E= 1.235343D-01 MO Center= 8.0D-01, -4.4D-07, -4.6D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.441376 1 Pb dxy 36 -1.402464 1 Pb dxz 104 1.332425 2 Br dxy 105 -1.296453 2 Br dxz 83 -0.586252 2 Br py 84 0.570425 2 Br pz 20 0.519046 1 Pb py 21 -0.505034 1 Pb pz 74 0.464201 2 Br py 75 -0.451669 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.461223D-01 MO Center= 9.6D-01, 6.4D-06, 6.6D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.230447 1 Pb s 34 -4.434915 1 Pb dxx 5 -3.856458 1 Pb s 37 -2.621394 1 Pb dyy 39 -2.619619 1 Pb dzz 103 1.793757 2 Br dxx 73 1.661732 2 Br px 65 -1.600006 2 Br s 66 -1.202749 2 Br s 119 -1.181482 2 Br fxxx Vector 51 Occ=0.000000D+00 E= 1.801225D-01 MO Center= 1.8D+00, 2.5D-07, 2.6D-07, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.894307 2 Br py 81 -2.815949 2 Br pz 74 2.228437 2 Br py 75 -2.168103 2 Br pz 125 -1.565390 2 Br fyyy 127 -1.563180 2 Br fyzz 126 1.520670 2 Br fyyz 128 1.523072 2 Br fzzz 120 -1.503686 2 Br fxxy 121 1.462976 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.807241D-01 MO Center= 1.9D+00, 4.1D-06, 4.3D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.937030 2 Br pz 80 2.857523 2 Br py 75 2.281725 2 Br pz 74 2.219961 2 Br py 126 -1.597504 2 Br fyyz 128 -1.594837 2 Br fzzz 125 -1.551591 2 Br fyyy 127 -1.554484 2 Br fyzz 121 -1.532312 2 Br fxxz 120 -1.490833 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.706305D-01 MO Center= 1.6D-01, -1.4D-06, -1.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.701428 1 Pb s 79 -5.963044 2 Br px 34 -4.874759 1 Pb dxx 5 -4.173107 1 Pb s 103 2.776961 2 Br dxx 37 -2.724904 1 Pb dyy 39 -2.723594 1 Pb dzz 73 -2.517397 2 Br px 119 2.218588 2 Br fxxx 122 2.206645 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.191211D-01 MO Center= -1.0D+00, 8.7D-07, 8.9D-07, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.393304 1 Pb pz 17 3.301717 1 Pb py 52 -1.764901 1 Pb fxxz 51 -1.717263 1 Pb fxxy 59 -1.570760 1 Pb fzzz 56 -1.531783 1 Pb fyyy 57 -1.449286 1 Pb fyyz 58 -1.399910 1 Pb fyzz 21 -1.235124 1 Pb pz 20 -1.201789 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.317878D-01 MO Center= -6.5D-03, -1.9D-07, -1.9D-07, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.962719 1 Pb px 79 4.872603 2 Br px 65 -3.797152 2 Br s 34 3.501963 1 Pb dxx 6 -2.971862 1 Pb s 5 2.027940 1 Pb s 50 -1.944528 1 Pb fxxx 103 -1.674701 2 Br dxx 122 -1.392656 2 Br fxyy 124 -1.391595 2 Br fxzz Vector 56 Occ=0.000000D+00 E= 3.502849D-01 MO Center= -1.0D+00, 2.0D-08, 2.4D-08, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.276338 1 Pb py 18 -3.187906 1 Pb pz 51 -1.730415 1 Pb fxxy 52 1.683711 1 Pb fxxz 58 -1.541757 1 Pb fyzz 57 1.513741 1 Pb fyyz 56 -1.380797 1 Pb fyyy 59 1.338996 1 Pb fzzz 20 -1.123825 1 Pb py 21 1.093490 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.101472D-01 MO Center= 9.7D-01, 2.2D-07, 2.2D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.194751 2 Br dxy 120 1.174963 2 Br fxxy 105 -1.162517 2 Br dxz 121 -1.143260 2 Br fxxz 98 -1.000832 2 Br dxy 99 0.973831 2 Br dxz 51 0.819495 1 Pb fxxy 52 -0.797383 1 Pb fxxz 74 -0.710262 2 Br py 75 0.691096 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.159349D-01 MO Center= 1.1D+00, 4.5D-06, 4.6D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.261087 2 Br dxz 104 1.227061 2 Br dxy 121 1.156903 2 Br fxxz 120 1.125690 2 Br fxxy 99 -1.119655 2 Br dxz 98 -1.089444 2 Br dxy 52 0.779614 1 Pb fxxz 51 0.758581 1 Pb fxxy 75 -0.716489 2 Br pz 74 -0.697161 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386652D-01 MO Center= 9.2D-02, -5.1D-07, -5.2D-07, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.729505 1 Pb fxyz 16 2.029044 1 Pb px 79 1.104116 2 Br px 123 -1.097445 2 Br fxyz 65 -1.083743 2 Br s 101 -1.037768 2 Br dyz 34 0.903124 1 Pb dxx 103 -0.870295 2 Br dxx 53 -0.755811 1 Pb fxyy 55 -0.681054 1 Pb fxzz Vector 60 Occ=0.000000D+00 E= 4.416076D-01 MO Center= 9.7D-02, -3.2D-07, -3.3D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.398724 1 Pb fxyy 55 -1.398769 1 Pb fxzz 100 -0.593117 2 Br dyy 102 0.593126 2 Br dzz 122 -0.571787 2 Br fxyy 124 0.571781 2 Br fxzz 106 0.382030 2 Br dyy 108 -0.382013 2 Br dzz 43 0.213404 1 Pb fxyy 45 -0.213412 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.612410D-01 MO Center= 1.2D+00, -1.1D-06, -1.1D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.671305 1 Pb px 6 3.196840 1 Pb s 65 -2.320372 2 Br s 79 2.212330 2 Br px 103 -2.059985 2 Br dxx 55 -1.674625 1 Pb fxzz 53 -1.664946 1 Pb fxyy 97 1.535745 2 Br dxx 5 -1.186247 1 Pb s 50 -1.080207 1 Pb fxxx Vector 62 Occ=0.000000D+00 E= 4.709266D-01 MO Center= 1.4D+00, -5.4D-07, -5.6D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.989746 2 Br dyy 102 -0.989787 2 Br dzz 53 0.834253 1 Pb fxyy 106 -0.838316 2 Br dyy 108 0.838157 2 Br dzz 55 -0.833970 1 Pb fxzz 122 -0.558531 2 Br fxyy 124 0.558518 2 Br fxzz 88 -0.134183 2 Br dyy 90 0.134171 2 Br dzz Vector 63 Occ=0.000000D+00 E= 4.720312D-01 MO Center= 1.3D+00, -1.2D-06, -1.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.819777 2 Br dyz 54 1.735750 1 Pb fxyz 107 -1.553268 2 Br dyz 16 -1.314906 1 Pb px 123 -1.149996 2 Br fxyz 6 -1.062906 1 Pb s 65 0.811096 2 Br s 103 0.585552 2 Br dxx 97 -0.553092 2 Br dxx 79 -0.549994 2 Br px Vector 64 Occ=0.000000D+00 E= 4.741219D-01 MO Center= -8.6D-01, 5.4D-07, 5.5D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.494435 1 Pb fyyz 58 -1.368314 1 Pb fyzz 59 -0.603602 1 Pb fzzz 56 0.564477 1 Pb fyyy 98 0.335692 2 Br dxy 99 -0.326664 2 Br dxz 104 -0.298800 2 Br dxy 105 0.290762 2 Br dxz 47 0.228005 1 Pb fyyz 48 -0.208103 1 Pb fyzz Vector 65 Occ=0.000000D+00 E= 4.742554D-01 MO Center= -9.0D-01, 1.1D-06, 1.1D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.658489 1 Pb fyzz 57 1.535330 1 Pb fyyz 56 -0.459143 1 Pb fyyy 59 -0.415510 1 Pb fzzz 48 0.265406 1 Pb fyzz 99 0.264118 2 Br dxz 98 0.257028 2 Br dxy 47 0.246282 1 Pb fyyz 105 -0.232178 2 Br dxz 104 -0.225946 2 Br dxy Vector 66 Occ=0.000000D+00 E= 4.980590D-01 MO Center= 1.2D+00, -4.4D-09, -4.5D-09, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.361083 2 Br dxy 99 -1.324352 2 Br dxz 104 -1.105235 2 Br dxy 105 1.075408 2 Br dxz 120 0.725969 2 Br fxxy 121 -0.706379 2 Br fxxz 74 -0.678361 2 Br py 75 0.660056 2 Br pz 51 0.579406 1 Pb fxxy 52 -0.563771 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 5.059654D-01 MO Center= 1.1D+00, -7.5D-07, -7.7D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.286278 2 Br dxz 98 1.251567 2 Br dxy 105 -1.039019 2 Br dxz 104 -1.010981 2 Br dxy 121 0.842459 2 Br fxxz 120 0.819724 2 Br fxxy 75 -0.674530 2 Br pz 74 -0.656326 2 Br py 58 -0.644057 1 Pb fyzz 57 -0.638492 1 Pb fyyz Vector 68 Occ=0.000000D+00 E= 6.179110D-01 MO Center= 1.1D+00, -3.4D-06, -3.5D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.950068 2 Br s 73 4.002014 2 Br px 97 -2.570333 2 Br dxx 119 -2.485909 2 Br fxxx 64 -2.193893 2 Br s 70 2.085795 2 Br px 66 2.065297 2 Br s 79 1.961648 2 Br px 16 1.872347 1 Pb px 106 -1.832121 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.292058D-01 MO Center= 2.0D+00, 4.4D-07, 4.5D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.886151 2 Br fyzz 126 1.853193 2 Br fyyz 125 0.603430 2 Br fyyy 128 -0.590630 2 Br fzzz 117 0.249609 2 Br fyzz 116 -0.244221 2 Br fyyz 58 0.116072 1 Pb fyzz 57 -0.113232 1 Pb fyyz 115 -0.094874 2 Br fyyy 118 0.093930 2 Br fzzz Vector 70 Occ=0.000000D+00 E= 6.292065D-01 MO Center= 2.0D+00, 4.3D-07, 4.4D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.849067 2 Br fyyz 127 1.813285 2 Br fyzz 128 -0.640501 2 Br fzzz 125 -0.630523 2 Br fyyy 116 -0.266904 2 Br fyyz 117 -0.262834 2 Br fyzz 57 -0.130392 1 Pb fyyz 58 -0.128662 1 Pb fyzz 118 0.077578 2 Br fzzz 115 0.075317 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.456485D-01 MO Center= 1.6D+00, 2.6D-07, 2.7D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.989015 2 Br fxyy 124 -1.988761 2 Br fxzz 53 0.746688 1 Pb fxyy 55 -0.746381 1 Pb fxzz 112 -0.250750 2 Br fxyy 114 0.251082 2 Br fxzz 43 0.181154 1 Pb fxyy 45 -0.181065 1 Pb fxzz 106 -0.125030 2 Br dyy 108 0.125554 2 Br dzz Vector 72 Occ=0.000000D+00 E= 6.459355D-01 MO Center= 1.6D+00, 3.3D-07, 3.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.944146 2 Br fxyz 54 1.485381 1 Pb fxyz 6 -1.394417 1 Pb s 65 -1.027024 2 Br s 5 0.622316 1 Pb s 113 -0.496686 2 Br fxyz 73 -0.486560 2 Br px 34 0.447123 1 Pb dxx 44 0.358786 1 Pb fxyz 39 0.346320 1 Pb dzz Vector 73 Occ=0.000000D+00 E= 7.218302D-01 MO Center= 1.5D-01, 1.7D-07, 1.7D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 59.773887 1 Pb s 5 -26.531971 1 Pb s 65 15.788727 2 Br s 34 -15.259724 1 Pb dxx 37 -15.262476 1 Pb dyy 39 -15.264241 1 Pb dzz 64 -4.758520 2 Br s 97 -4.061800 2 Br dxx 100 -3.856658 2 Br dyy 102 -3.857179 2 Br dzz Vector 74 Occ=0.000000D+00 E= 7.483096D-01 MO Center= 1.6D+00, -9.7D-06, -1.0D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 32.131861 1 Pb s 65 -15.827390 2 Br s 5 -15.057614 1 Pb s 34 -9.894802 1 Pb dxx 37 -8.224265 1 Pb dyy 39 -8.226765 1 Pb dzz 73 5.401671 2 Br px 64 5.073249 2 Br s 103 4.590974 2 Br dxx 97 4.185529 2 Br dxx Vector 75 Occ=0.000000D+00 E= 7.705223D-01 MO Center= -1.1D+00, 6.3D-06, 6.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.820348 1 Pb s 65 -8.950192 2 Br s 5 -4.725458 1 Pb s 16 3.200422 1 Pb px 37 -2.829236 1 Pb dyy 39 -2.823686 1 Pb dzz 64 2.323234 2 Br s 100 2.166293 2 Br dyy 102 2.166918 2 Br dzz 79 2.119399 2 Br px Vector 76 Occ=0.000000D+00 E= 7.741949D-01 MO Center= 5.3D-01, 1.2D-05, 1.2D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.875446 2 Br pz 74 4.743947 2 Br py 121 -3.405008 2 Br fxxz 120 -3.313166 2 Br fxxy 72 2.575176 2 Br pz 71 2.505720 2 Br py 126 -2.057882 2 Br fyyz 128 -2.054015 2 Br fzzz 125 -1.998506 2 Br fyyy 127 -2.002710 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.784558D-01 MO Center= 7.2D-01, 1.3D-06, 1.4D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.865687 2 Br py 75 -4.734428 2 Br pz 120 -3.510605 2 Br fxxy 121 3.415906 2 Br fxxz 71 2.566956 2 Br py 72 -2.497709 2 Br pz 125 -2.037703 2 Br fyyy 127 -2.033826 2 Br fyzz 126 1.978636 2 Br fyyz 128 1.982839 2 Br fzzz Vector 78 Occ=0.000000D+00 E= 7.848296D-01 MO Center= -1.0D+00, -1.5D-06, -1.6D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.492506 1 Pb dyy 33 -1.492519 1 Pb dzz 37 -0.851409 1 Pb dyy 39 0.851340 1 Pb dzz 25 -0.710600 1 Pb dyy 27 0.710601 1 Pb dzz 122 -0.232146 2 Br fxyy 124 0.232141 2 Br fxzz 106 0.132538 2 Br dyy 108 -0.132537 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.887731D-01 MO Center= -1.0D+00, -4.4D-07, -4.5D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.721284 1 Pb s 32 -2.958721 1 Pb dyz 5 -2.450668 1 Pb s 34 -1.860028 1 Pb dxx 38 1.701871 1 Pb dyz 37 -1.484812 1 Pb dyy 39 -1.438261 1 Pb dzz 26 1.404485 1 Pb dyz 65 0.687699 2 Br s 16 -0.497260 1 Pb px Vector 80 Occ=0.000000D+00 E= 8.109420D-01 MO Center= 1.7D+00, 1.4D-07, 1.4D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.777856 2 Br py 75 -5.619462 2 Br pz 125 -3.329495 2 Br fyyy 127 -3.319039 2 Br fyzz 126 3.227174 2 Br fyyz 128 3.238522 2 Br fzzz 71 3.059902 2 Br py 72 -2.976019 2 Br pz 80 2.784714 2 Br py 81 -2.708375 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.110684D-01 MO Center= 1.7D+00, -4.8D-06, -4.9D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.893478 2 Br pz 74 5.732002 2 Br py 126 -3.382279 2 Br fyyz 128 -3.372692 2 Br fzzz 125 -3.280002 2 Br fyyy 127 -3.290423 2 Br fyzz 72 3.119798 2 Br pz 71 3.034317 2 Br py 81 2.836042 2 Br pz 80 2.758336 2 Br py Vector 82 Occ=0.000000D+00 E= 8.376548D-01 MO Center= -3.4D-01, -1.1D-07, -1.2D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.535446 2 Br py 75 -2.467016 2 Br pz 29 1.999366 1 Pb dxy 30 -1.945398 1 Pb dxz 120 -1.846114 2 Br fxxy 121 1.796284 2 Br fxxz 71 1.327204 2 Br py 72 -1.291384 2 Br pz 35 -1.267637 1 Pb dxy 36 1.233423 1 Pb dxz Vector 83 Occ=0.000000D+00 E= 8.453757D-01 MO Center= -1.5D-01, 1.7D-06, 1.7D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.335128 2 Br pz 74 2.272091 2 Br py 121 -1.930665 2 Br fxxz 30 1.906341 1 Pb dxz 120 -1.878551 2 Br fxxy 29 1.854883 1 Pb dxy 72 1.219731 2 Br pz 71 1.186804 2 Br py 36 -1.068858 1 Pb dxz 35 -1.040005 1 Pb dxy Vector 84 Occ=0.000000D+00 E= 8.864443D-01 MO Center= 1.6D+00, -1.4D-06, -1.5D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 8.219279 2 Br px 73 8.129842 2 Br px 122 -6.565158 2 Br fxyy 124 -6.566061 2 Br fxzz 6 -5.147637 1 Pb s 70 4.316009 2 Br px 34 4.165435 1 Pb dxx 103 -4.043208 2 Br dxx 119 -3.911126 2 Br fxxx 16 3.791836 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.088763D+00 MO Center= 4.2D-01, -8.9D-07, -9.2D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.701053 1 Pb s 5 -8.185694 1 Pb s 37 -4.453608 1 Pb dyy 39 -4.453864 1 Pb dzz 34 -3.979402 1 Pb dxx 16 3.470580 1 Pb px 73 -3.223295 2 Br px 65 -3.125611 2 Br s 119 2.229113 2 Br fxxx 53 -2.153803 1 Pb fxyy Vector 86 Occ=0.000000D+00 E= 1.324321D+00 MO Center= -9.9D-01, -4.7D-07, -4.9D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.098357 1 Pb pz 14 3.987535 1 Pb py 52 -3.393797 1 Pb fxxz 59 -3.371134 1 Pb fzzz 57 -3.346845 1 Pb fyyz 51 -3.302025 1 Pb fxxy 56 -3.280658 1 Pb fyyy 58 -3.254288 1 Pb fyzz 18 2.796328 1 Pb pz 17 2.720708 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.332096D+00 MO Center= -9.9D-01, -8.1D-09, -6.6D-09, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.038791 1 Pb py 15 -3.929575 1 Pb pz 51 -3.391247 1 Pb fxxy 58 -3.401824 1 Pb fyzz 56 -3.380629 1 Pb fyyy 52 3.299544 1 Pb fxxz 57 3.311629 1 Pb fyyz 59 3.288618 1 Pb fzzz 17 2.875509 1 Pb py 18 -2.797756 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.386688D+00 MO Center= 1.2D+00, -1.0D-06, -1.0D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 51.067434 2 Br s 64 -15.300063 2 Br s 97 -15.084487 2 Br dxx 6 14.937308 1 Pb s 100 -14.940738 2 Br dyy 102 -14.940665 2 Br dzz 103 -6.905498 2 Br dxx 106 -6.505469 2 Br dyy 108 -6.505357 2 Br dzz 5 -5.129467 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.432382D+00 MO Center= 4.4D-01, -6.5D-07, -6.7D-07, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 33.101408 2 Br s 6 11.016270 1 Pb s 64 -10.059072 2 Br s 97 -9.747641 2 Br dxx 100 -9.470087 2 Br dyy 102 -9.470146 2 Br dzz 103 -4.833410 2 Br dxx 106 -4.659815 2 Br dyy 108 -4.659871 2 Br dzz 13 4.152494 1 Pb px Vector 90 Occ=0.000000D+00 E= 1.800653D+00 MO Center= 9.0D-01, -1.3D-08, -1.4D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.371256 1 Pb s 113 -4.102494 2 Br fxyz 123 2.528464 2 Br fxyz 44 2.493169 1 Pb fxyz 5 -1.842707 1 Pb s 65 -1.680185 2 Br s 34 -1.403233 1 Pb dxx 37 -1.319159 1 Pb dyy 39 -1.318063 1 Pb dzz 54 -1.228774 1 Pb fxyz Vector 91 Occ=0.000000D+00 E= 1.801114D+00 MO Center= 9.3D-01, 3.0D-07, 3.1D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.061118 2 Br fxyy 114 -2.061404 2 Br fxzz 122 -1.271615 2 Br fxyy 124 1.271386 2 Br fxzz 43 -1.235071 1 Pb fxyy 45 1.234988 1 Pb fxzz 53 0.608281 1 Pb fxyy 55 -0.608073 1 Pb fxzz 94 -0.449070 2 Br dyy 96 0.449122 2 Br dzz Vector 92 Occ=0.000000D+00 E= 1.803645D+00 MO Center= 1.1D+00, 1.5D-06, 1.5D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.379354 2 Br dxy 93 -1.342132 2 Br dxz 98 -1.332471 2 Br dxy 99 1.296514 2 Br dxz 110 -1.231875 2 Br fxxy 111 1.198634 2 Br fxxz 41 -1.040921 1 Pb fxxy 42 1.012831 1 Pb fxxz 104 0.681594 2 Br dxy 105 -0.663201 2 Br dxz Vector 93 Occ=0.000000D+00 E= 1.809025D+00 MO Center= 1.2D+00, 4.2D-06, 4.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.440005 2 Br dxz 92 1.401143 2 Br dxy 99 -1.392612 2 Br dxz 98 -1.355030 2 Br dxy 111 -1.214584 2 Br fxxz 110 -1.181806 2 Br fxxy 42 -0.985941 1 Pb fxxz 41 -0.959334 1 Pb fxxy 105 0.699687 2 Br dxz 104 0.680804 2 Br dxy Vector 94 Occ=0.000000D+00 E= 1.813667D+00 MO Center= 1.9D+00, -4.8D-06, -4.9D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.591133 1 Pb s 95 -2.596928 2 Br dyz 101 2.485959 2 Br dyz 5 -1.214488 1 Pb s 65 -1.162520 2 Br s 44 1.108633 1 Pb fxyz 113 -1.011601 2 Br fxyz 107 -0.990484 2 Br dyz 34 -0.923730 1 Pb dxx 37 -0.881236 1 Pb dyy Vector 95 Occ=0.000000D+00 E= 1.813755D+00 MO Center= 1.9D+00, -3.1D-06, -3.2D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.292043 2 Br dyy 96 -1.291749 2 Br dzz 100 -1.235071 2 Br dyy 102 1.238060 2 Br dzz 43 -0.576241 1 Pb fxyy 45 0.575854 1 Pb fxzz 112 0.558152 2 Br fxyy 114 -0.559570 2 Br fxzz 106 0.493081 2 Br dyy 108 -0.491743 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.844706D+00 MO Center= 6.3D-01, 5.0D-07, 5.2D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 1.853617 2 Br fyzz 116 1.702583 2 Br fyyz 48 1.298071 1 Pb fyzz 127 -1.210229 2 Br fyzz 47 1.190621 1 Pb fyyz 126 -1.112839 2 Br fyyz 58 -0.762972 1 Pb fyzz 57 -0.705562 1 Pb fyyz 115 -0.612347 2 Br fyyy 118 -0.561944 2 Br fzzz Vector 97 Occ=0.000000D+00 E= 1.844715D+00 MO Center= 6.3D-01, 5.2D-07, 5.3D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.848671 2 Br fyyz 117 -1.697392 2 Br fyzz 47 1.324147 1 Pb fyyz 48 -1.217533 1 Pb fyzz 126 -1.184522 2 Br fyyz 127 1.086271 2 Br fyzz 57 -0.672445 1 Pb fyyz 118 -0.618461 2 Br fzzz 58 0.612268 1 Pb fyzz 115 0.568213 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.855178D+00 MO Center= 5.8D-01, -2.9D-07, -3.0D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 58.208284 1 Pb s 5 -20.097767 1 Pb s 65 -16.502265 2 Br s 34 -15.010503 1 Pb dxx 37 -14.281921 1 Pb dyy 39 -14.283003 1 Pb dzz 73 8.242820 2 Br px 4 -5.777532 1 Pb s 31 -5.780092 1 Pb dyy 33 -5.779626 1 Pb dzz Vector 99 Occ=0.000000D+00 E= 1.863595D+00 MO Center= 4.1D-01, 4.6D-07, 4.7D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 1.729334 2 Br fyzz 116 1.618941 2 Br fyyz 48 -1.380628 1 Pb fyzz 47 -1.290416 1 Pb fyyz 127 -1.125462 2 Br fyzz 126 -1.051869 2 Br fyyz 58 0.838316 1 Pb fyzz 57 0.787224 1 Pb fyyz 115 -0.561717 2 Br fyyy 118 -0.524873 2 Br fzzz Vector 100 Occ=0.000000D+00 E= 1.863605D+00 MO Center= 4.1D-01, 4.0D-07, 4.2D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.705916 2 Br fyyz 117 -1.595346 2 Br fyzz 47 -1.422673 1 Pb fyyz 48 1.332912 1 Pb fyzz 126 -1.161446 2 Br fyyz 127 1.088331 2 Br fyzz 57 0.760233 1 Pb fyyz 58 -0.708215 1 Pb fyzz 118 -0.584027 2 Br fzzz 115 0.547470 2 Br fyyy Vector 101 Occ=0.000000D+00 E= 1.885844D+00 MO Center= 1.8D+00, -2.2D-07, -2.3D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.576860 2 Br fxxy 74 1.546482 2 Br py 121 1.534333 2 Br fxxz 75 -1.504780 2 Br pz 98 -1.445752 2 Br dxy 99 1.406756 2 Br dxz 92 1.388978 2 Br dxy 93 -1.351513 2 Br dxz 110 1.183356 2 Br fxxy 111 -1.151437 2 Br fxxz Vector 102 Occ=0.000000D+00 E= 1.889328D+00 MO Center= 1.8D+00, 9.4D-08, 9.7D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.617868 2 Br fxxz 120 1.574225 2 Br fxxy 75 -1.431211 2 Br pz 74 -1.392598 2 Br py 99 1.384438 2 Br dxz 98 1.347096 2 Br dxy 93 -1.323606 2 Br dxz 111 -1.318707 2 Br fxxz 92 -1.287905 2 Br dxy 110 -1.283139 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.905043D+00 MO Center= 2.8D-01, 8.6D-07, 8.8D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.852891 2 Br fxyy 114 -1.853141 2 Br fxzz 43 1.652280 1 Pb fxyy 45 -1.652277 1 Pb fxzz 122 -1.368903 2 Br fxyy 124 1.368650 2 Br fxzz 53 -1.057751 1 Pb fxyy 55 1.058002 1 Pb fxzz 100 -0.143967 2 Br dyy 102 0.144626 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.905410D+00 MO Center= 2.7D-01, 9.2D-07, 9.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.785349 1 Pb s 113 -3.667198 2 Br fxyz 44 -3.299757 1 Pb fxyz 5 -2.995814 1 Pb s 123 2.710366 2 Br fxyz 34 -2.157884 1 Pb dxx 37 -2.148817 1 Pb dyy 39 -2.144549 1 Pb dzz 54 2.109500 1 Pb fxyz 65 -1.926033 2 Br s Vector 105 Occ=0.000000D+00 E= 1.976381D+00 MO Center= -2.8D-01, -5.3D-07, -5.5D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 99.764533 1 Pb s 5 -32.505717 1 Pb s 37 -24.104133 1 Pb dyy 39 -24.104979 1 Pb dzz 34 -23.134523 1 Pb dxx 65 -10.445493 2 Br s 28 -10.320969 1 Pb dxx 4 -10.242364 1 Pb s 31 -10.143717 1 Pb dyy 33 -10.143283 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.018010D+00 MO Center= 2.3D-01, -1.7D-07, -1.8D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.954877 2 Br fxxy 121 -1.902116 2 Br fxxz 110 -1.552082 2 Br fxxy 41 1.522038 1 Pb fxxy 111 1.510198 2 Br fxxz 42 -1.480962 1 Pb fxxz 51 -1.254471 1 Pb fxxy 52 1.220616 1 Pb fxxz 74 -0.966517 2 Br py 75 0.940423 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.025209D+00 MO Center= 1.3D-01, 2.0D-07, 2.1D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.953769 2 Br fxxz 120 1.901044 2 Br fxxy 42 1.570287 1 Pb fxxz 41 1.527908 1 Pb fxxy 111 -1.421404 2 Br fxxz 110 -1.383041 2 Br fxxy 52 -1.271975 1 Pb fxxz 51 -1.237647 1 Pb fxxy 75 -1.140368 2 Br pz 74 -1.109601 2 Br py Vector 108 Occ=0.000000D+00 E= 2.052628D+00 MO Center= 1.7D+00, 4.3D-07, 4.4D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 15.525008 1 Pb s 5 -5.219264 1 Pb s 34 -4.769172 1 Pb dxx 37 -4.037456 1 Pb dyy 39 -4.037534 1 Pb dzz 122 3.433148 2 Br fxyy 124 3.433305 2 Br fxzz 79 -2.998379 2 Br px 109 2.213606 2 Br fxxx 103 2.170781 2 Br dxx Vector 109 Occ=0.000000D+00 E= 2.132816D+00 MO Center= 2.1D+00, 1.1D-08, 1.3D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.429823 2 Br py 75 -18.908921 2 Br pz 71 11.116944 2 Br py 72 -10.818905 2 Br pz 77 -6.457670 2 Br py 78 6.284544 2 Br pz 125 -6.207276 2 Br fyyy 127 -6.205339 2 Br fyzz 126 6.038792 2 Br fyyz 128 6.040924 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.133532D+00 MO Center= 2.1D+00, 1.1D-06, 1.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.421296 2 Br pz 74 18.900616 2 Br py 72 11.112287 2 Br pz 71 10.814369 2 Br py 78 -6.455092 2 Br pz 77 -6.282033 2 Br py 126 -6.206138 2 Br fyyz 128 -6.203733 2 Br fzzz 125 -6.037353 2 Br fyyy 127 -6.039933 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.209467D+00 MO Center= 8.5D-01, -1.5D-08, -1.5D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 21.628558 2 Br px 70 12.382265 2 Br px 122 -8.007576 2 Br fxyy 124 -8.008136 2 Br fxzz 76 -7.338508 2 Br px 119 -6.658103 2 Br fxxx 109 -6.539187 2 Br fxxx 79 6.138755 2 Br px 112 -5.796348 2 Br fxyy 114 -5.795673 2 Br fxzz Vector 112 Occ=0.000000D+00 E= 2.246975D+00 MO Center= 1.2D+00, -6.6D-07, -6.8D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -17.715356 2 Br px 6 16.690104 1 Pb s 65 -14.535370 2 Br s 70 -10.076583 2 Br px 119 6.924997 2 Br fxxx 5 -6.842525 1 Pb s 76 5.744227 2 Br px 112 5.511906 2 Br fxyy 114 5.512269 2 Br fxzz 122 4.784628 2 Br fxyy Vector 113 Occ=0.000000D+00 E= 3.874302D+00 MO Center= -9.9D-01, -4.5D-08, -4.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.993310 1 Pb pz 14 5.831159 1 Pb py 52 -3.210113 1 Pb fxxz 57 -3.205881 1 Pb fyyz 59 -3.216389 1 Pb fzzz 51 -3.123262 1 Pb fxxy 56 -3.129664 1 Pb fyyy 58 -3.118256 1 Pb fyzz 42 -2.483113 1 Pb fxxz 47 -2.493359 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.876851D+00 MO Center= -9.9D-01, 1.2D-09, 3.4D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.032832 1 Pb py 15 -5.869617 1 Pb pz 58 -3.256669 1 Pb fyzz 51 -3.236255 1 Pb fxxy 56 -3.245506 1 Pb fyyy 57 3.169507 1 Pb fyyz 52 3.148699 1 Pb fxxz 59 3.157386 1 Pb fzzz 41 -2.496202 1 Pb fxxy 46 -2.494224 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.931717D+00 MO Center= -8.2D-01, -6.8D-08, -7.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -8.977603 2 Br px 13 8.660583 1 Pb px 50 -4.957087 1 Pb fxxx 6 -4.928366 1 Pb s 53 -4.899637 1 Pb fxyy 55 -4.899263 1 Pb fxzz 70 -4.792251 2 Br px 43 -3.557161 1 Pb fxyy 45 -3.557515 1 Pb fxzz 40 -3.502228 1 Pb fxxx Vector 116 Occ=0.000000D+00 E= 4.253818D+00 MO Center= 1.6D+00, 1.3D-05, 1.3D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.388951 2 Br px 70 16.240674 2 Br px 109 -11.031349 2 Br fxxx 112 -10.935873 2 Br fxyy 114 -10.935901 2 Br fxzz 122 -7.804995 2 Br fxyy 124 -7.804951 2 Br fxzz 119 -7.612195 2 Br fxxx 76 -7.042926 2 Br px 65 6.094440 2 Br s Vector 117 Occ=0.000000D+00 E= 4.283188D+00 MO Center= 2.0D+00, 2.5D-08, 9.2D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.358339 2 Br py 75 -26.627917 2 Br pz 71 14.611053 2 Br py 72 -14.220962 2 Br pz 110 -9.893246 2 Br fxxy 115 -9.920110 2 Br fyyy 117 -9.919798 2 Br fyzz 111 9.629113 2 Br fxxz 116 9.654934 2 Br fyyz 118 9.655268 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.284383D+00 MO Center= 2.0D+00, -2.5D-05, -2.6D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.352820 2 Br pz 74 26.622553 2 Br py 72 14.607983 2 Br pz 71 14.217979 2 Br py 111 -9.892139 2 Br fxxz 116 -9.918618 2 Br fyyz 118 -9.918402 2 Br fzzz 110 -9.628038 2 Br fxxy 115 -9.653593 2 Br fyyy 117 -9.653832 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.323549D+00 MO Center= 2.3D+00, 1.3D-05, 1.3D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.414307 2 Br px 70 13.641833 2 Br px 109 -8.995733 2 Br fxxx 112 -9.018374 2 Br fxyy 114 -9.018380 2 Br fxzz 119 -6.899945 2 Br fxxx 122 -6.710284 2 Br fxyy 124 -6.710274 2 Br fxzz 76 -6.090227 2 Br px 62 -5.508223 2 Br s Vector 120 Occ=0.000000D+00 E= 4.948734D+00 MO Center= -9.1D-01, 1.3D-08, 1.3D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.047356 1 Pb s 4 -29.470988 1 Pb s 37 -19.899537 1 Pb dyy 39 -19.899841 1 Pb dzz 34 -19.423920 1 Pb dxx 5 -17.257529 1 Pb s 3 13.352413 1 Pb s 28 -11.409920 1 Pb dxx 31 -11.330263 1 Pb dyy 33 -11.329923 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.076696D+00 MO Center= 2.0D+00, -1.4D-08, -1.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.519241 2 Br s 65 41.047512 2 Br s 62 36.107131 2 Br s 64 -20.656865 2 Br s 97 -18.505434 2 Br dxx 100 -18.307531 2 Br dyy 102 -18.307514 2 Br dzz 94 -13.325101 2 Br dyy 96 -13.325110 2 Br dzz 91 -13.227532 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.515437D+01 MO Center= -9.8D-01, 1.2D-08, 1.2D-08, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.605442 1 Pb s 6 -38.026556 1 Pb s 5 29.601744 1 Pb s 3 -19.120900 1 Pb s 22 -16.223588 1 Pb dxx 25 -16.211450 1 Pb dyy 27 -16.211437 1 Pb dzz 37 9.080361 1 Pb dyy 39 9.080394 1 Pb dzz 34 8.855273 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901499D+01 MO Center= -9.9D-01, 1.4D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176866 1 Pb py 15 -1.145106 1 Pb pz 8 -1.031014 1 Pb py 9 1.003190 1 Pb pz 41 -0.705137 1 Pb fxxy 46 -0.704439 1 Pb fyyy 48 -0.704345 1 Pb fyzz 42 0.686108 1 Pb fxxz 47 0.685329 1 Pb fyyz 49 0.685430 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902021D+01 MO Center= -9.9D-01, 1.0D-08, 1.0D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.175788 1 Pb pz 14 1.144057 1 Pb py 9 -1.031027 1 Pb pz 8 -1.003202 1 Pb py 42 -0.704826 1 Pb fxxz 47 -0.704227 1 Pb fyyz 49 -0.704137 1 Pb fzzz 41 -0.685804 1 Pb fxxy 46 -0.685132 1 Pb fyyy 48 -0.685230 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904592D+01 MO Center= -9.9D-01, 1.5D-10, 1.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.731754 1 Pb px 6 -1.525715 1 Pb s 7 -1.439867 1 Pb px 40 -1.016685 1 Pb fxxx 43 -1.016974 1 Pb fxyy 45 -1.016977 1 Pb fxzz 50 -0.944710 1 Pb fxxx 53 -0.943948 1 Pb fxyy 55 -0.943945 1 Pb fxzz 10 0.925136 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.677981D+01 MO Center= -9.9D-01, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.992748 1 Pb s 5 25.750577 1 Pb s 6 -14.925145 1 Pb s 22 -14.765930 1 Pb dxx 25 -14.761725 1 Pb dyy 27 -14.761723 1 Pb dzz 2 -14.159560 1 Pb s 3 -10.667163 1 Pb s 1 6.413319 1 Pb s 37 3.560323 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849520D+01 MO Center= 2.0D+00, 1.6D-11, 1.6D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.614188 2 Br s 85 -15.975832 2 Br dxx 88 -15.974394 2 Br dyy 90 -15.974394 2 Br dzz 61 15.321555 2 Br s 64 13.073215 2 Br s 63 5.302990 2 Br s 91 -4.107900 2 Br dxx 94 -4.116714 2 Br dyy 96 -4.116714 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323993D+02 MO Center= -9.9D-01, 2.6D-10, 2.6D-10, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.240227 1 Pb s 5 11.070450 1 Pb s 2 -7.504093 1 Pb s 22 -6.381019 1 Pb dxx 25 -6.379621 1 Pb dyy 27 -6.379621 1 Pb dzz 6 -5.238153 1 Pb s 1 4.918614 1 Pb s 3 -4.049412 1 Pb s 37 1.248955 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -1.874834 0.000000 0.000000 0.003459 0.000000 0.000000 2 Br 3.828545 0.000000 0.000000 -0.003459 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.25 | 4.65 | ---------------------------------------- | WALL | 0.28 | 5.23 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -2766.67522486 -6.0D-03 0.00346 0.00346 0.16669 0.28871 258.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.01810 -0.00346 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6754197986 4.87D-02 3.30D-02 242.6 2 -2766.6755339413 2.81D-03 9.43D-04 248.6 3 -2766.6755376777 8.04D-04 1.99D-04 257.7 4 -2766.6755377945 1.59D-04 4.33D-05 265.5 Total DFT energy = -2766.675537794501 One electron energy = -4169.096404722863 Coulomb energy = 1377.380273611975 Exchange-Corr. energy = -107.043938744448 Nuclear repulsion energy = 132.084532060834 Numeric. integr. density = 55.999999717671 Total iterative time = 25.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856440D+02 MO Center= 2.1D+00, -1.8D-12, -1.8D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025649 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359897D+01 MO Center= 2.1D+00, -2.1D-09, -2.2D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097351 2 Br s 65 -0.050568 2 Br s 85 0.049175 2 Br dxx 88 0.049058 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047545 2 Br s 64 -0.031455 2 Br s 91 0.025928 2 Br dxx 94 0.025960 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742715D+01 MO Center= 2.1D+00, 3.8D-10, 3.9D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000515 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741991D+01 MO Center= 2.1D+00, -6.2D-11, -6.3D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716995 2 Br py 69 -0.697657 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741987D+01 MO Center= 2.1D+00, 1.6D-09, 1.6D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716995 2 Br pz 68 0.697657 2 Br py Vector 6 Occ=1.000000D+00 E=-9.255370D+00 MO Center= 2.1D+00, -3.6D-08, -3.7D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941016 2 Br s 64 0.063718 2 Br s Vector 7 Occ=1.000000D+00 E=-7.088116D+00 MO Center= 2.1D+00, -5.4D-09, -5.5D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024984 2 Br px 73 0.095320 2 Br px 112 -0.036046 2 Br fxyy 114 -0.036047 2 Br fxzz 109 -0.033465 2 Br fxxx 119 -0.026865 2 Br fxxx 76 0.026267 2 Br px Vector 8 Occ=1.000000D+00 E=-7.066287D+00 MO Center= 2.1D+00, -1.2D-08, -1.2D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727015 2 Br py 72 -0.707409 2 Br pz 74 0.052946 2 Br py 75 -0.051518 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.066014D+00 MO Center= 2.1D+00, 1.4D-08, 1.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727172 2 Br pz 71 0.707562 2 Br py 75 0.053207 2 Br pz 74 0.051772 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968808D+00 MO Center= -1.0D+00, 7.8D-09, 7.7D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004243 1 Pb s 2 0.962099 1 Pb s 4 -0.408788 1 Pb s 1 -0.295708 1 Pb s 6 -0.181683 1 Pb s 5 -0.048135 1 Pb s 37 0.043942 1 Pb dyy 39 0.043955 1 Pb dzz 34 0.042910 1 Pb dxx 28 0.040902 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.769571D+00 MO Center= -1.0D+00, -3.7D-09, -3.1D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801671 1 Pb py 12 -0.780053 1 Pb pz 8 -0.201253 1 Pb py 9 0.195826 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.769405D+00 MO Center= -1.0D+00, -1.4D-09, -1.6D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118276 1 Pb px 7 -0.280827 1 Pb px 13 0.034719 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.757426D+00 MO Center= -1.0D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802667 1 Pb pz 11 0.781022 1 Pb py 9 -0.201686 1 Pb pz 8 -0.196247 1 Pb py 15 0.030657 1 Pb pz 14 0.029830 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.117431D+00 MO Center= 2.1D+00, 1.7D-09, 1.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969109 2 Br dxx 88 -0.484732 2 Br dyy 90 -0.484352 2 Br dzz 91 0.078087 2 Br dxx 94 -0.039787 2 Br dyy 96 -0.039759 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.111920D+00 MO Center= 2.1D+00, -9.6D-10, -9.9D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203634 2 Br dxy 87 -1.171174 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093296 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.111603D+00 MO Center= 2.1D+00, 7.4D-09, 7.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203632 2 Br dxz 86 1.171172 2 Br dxy 93 0.095902 2 Br dxz 92 0.093315 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.095002D+00 MO Center= 2.1D+00, 7.1D-09, 7.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840261 2 Br dzz 94 0.064472 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045368 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.095000D+00 MO Center= 2.1D+00, 7.1D-09, 7.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680462 2 Br dyz 95 0.128940 2 Br dyz 90 0.026670 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217237D+00 MO Center= -1.0D+00, 7.8D-09, 8.0D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.803178 1 Pb dxx 26 0.736074 1 Pb dyz 25 -0.410589 1 Pb dyy 27 -0.390465 1 Pb dzz 28 0.131008 1 Pb dxx 32 0.119509 1 Pb dyz 31 -0.070675 1 Pb dyy 33 -0.067408 1 Pb dzz 6 0.038058 1 Pb s 63 0.033793 2 Br s Vector 20 Occ=1.000000D+00 E=-1.216375D+00 MO Center= -1.0D+00, 3.6D-09, 3.7D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.129947 1 Pb dxy 24 -1.099477 1 Pb dxz 29 0.185349 1 Pb dxy 30 -0.180351 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.208525D+00 MO Center= -1.0D+00, 3.9D-08, 4.2D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120787 1 Pb dxz 23 1.090565 1 Pb dxy 30 0.198360 1 Pb dxz 29 0.193011 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.208421D+00 MO Center= -1.0D+00, 9.1D-09, 6.8D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782432 1 Pb dyy 27 -0.782431 1 Pb dzz 31 0.136790 1 Pb dyy 33 -0.136793 1 Pb dzz 26 0.042783 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.205363D+00 MO Center= -1.0D+00, 4.6D-09, 4.8D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.383941 1 Pb dyz 22 -0.411168 1 Pb dxx 32 0.241621 1 Pb dyz 27 0.237425 1 Pb dzz 25 0.199588 1 Pb dyy 6 -0.086610 1 Pb s 28 -0.066320 1 Pb dxx 33 0.049826 1 Pb dzz 5 0.046878 1 Pb s 31 0.043220 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.073341D+00 MO Center= 2.0D+00, -3.2D-07, -3.3D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583451 2 Br s 64 0.357313 2 Br s 6 0.130216 1 Pb s 97 0.103713 2 Br dxx 100 0.073552 2 Br dyy 102 0.073525 2 Br dzz 22 -0.063922 1 Pb dxx 91 0.048499 2 Br dxx 62 -0.047034 2 Br s 3 -0.038241 1 Pb s Vector 25 Occ=1.000000D+00 E=-8.020186D-01 MO Center= -8.7D-01, 3.9D-07, 4.0D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027371 1 Pb s 3 -0.682297 1 Pb s 5 0.606162 1 Pb s 2 0.440640 1 Pb s 4 -0.336343 1 Pb s 37 -0.163775 1 Pb dyy 39 -0.163203 1 Pb dzz 34 -0.159339 1 Pb dxx 1 -0.121569 1 Pb s 63 -0.064257 2 Br s Vector 26 Occ=1.000000D+00 E=-6.205313D-01 MO Center= 1.7D+00, -9.0D-07, -9.3D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.440387 2 Br px 76 0.337209 2 Br px 5 0.239415 1 Pb s 79 0.181921 2 Br px 3 -0.173135 1 Pb s 6 0.148473 1 Pb s 2 0.112778 1 Pb s 10 0.101601 1 Pb px 4 -0.094598 1 Pb s 119 0.084540 2 Br fxxx Vector 27 Occ=1.000000D+00 E=-5.706162D-01 MO Center= 2.0D+00, 8.1D-07, 8.4D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.303581 2 Br pz 74 0.295385 2 Br py 78 0.254255 2 Br pz 77 0.247393 2 Br py 81 0.158636 2 Br pz 80 0.154353 2 Br py 121 0.078108 2 Br fxxz 120 0.076000 2 Br fxxy 72 -0.070273 2 Br pz 71 -0.068378 2 Br py Vector 28 Occ=1.000000D+00 E=-5.701229D-01 MO Center= 2.0D+00, -1.0D-07, -1.0D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.306807 2 Br py 75 -0.298528 2 Br pz 77 0.253462 2 Br py 78 -0.246620 2 Br pz 80 0.164113 2 Br py 81 -0.159684 2 Br pz 120 0.078974 2 Br fxxy 121 -0.076841 2 Br fxxz 71 -0.069046 2 Br py 72 0.067181 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.369402D-01 MO Center= -9.5D-01, 3.0D-07, 3.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.431790 1 Pb pz 17 0.420150 1 Pb py 12 -0.336554 1 Pb pz 11 -0.327478 1 Pb py 15 0.236063 1 Pb pz 14 0.229694 1 Pb py 21 0.093206 1 Pb pz 20 0.090691 1 Pb py 75 -0.074829 2 Br pz 74 -0.072815 2 Br py Vector 30 Occ=0.000000D+00 E=-2.900989D-01 MO Center= -9.6D-01, 3.4D-07, 3.5D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369143 1 Pb py 18 -0.359181 1 Pb pz 11 -0.301931 1 Pb py 12 0.293789 1 Pb pz 20 0.185376 1 Pb py 21 -0.180381 1 Pb pz 14 0.172663 1 Pb py 15 -0.168009 1 Pb pz 74 -0.077768 2 Br py 75 0.075667 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.629923D-01 MO Center= -9.4D-01, 9.9D-07, 1.0D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.542559 1 Pb px 10 -0.423756 1 Pb px 19 0.332246 1 Pb px 73 0.253756 2 Br px 13 0.247001 1 Pb px 6 0.213465 1 Pb s 79 0.150466 2 Br px 64 -0.117415 2 Br s 76 0.103549 2 Br px 53 0.100753 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.165234D-01 MO Center= -1.3D-01, -1.0D-05, -6.7D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.672471 2 Br s 6 2.525133 1 Pb s 5 -1.636004 1 Pb s 19 -1.017775 1 Pb px 34 -0.939637 1 Pb dxx 106 -0.819910 2 Br dyy 108 -0.820696 2 Br dzz 82 -0.787224 2 Br px 37 -0.765779 1 Pb dyy 39 -0.766774 1 Pb dzz Vector 33 Occ=0.000000D+00 E=-8.025392D-02 MO Center= 2.2D+00, -1.5D-04, -9.3D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.627881 1 Pb s 82 -1.177495 2 Br px 19 -0.979516 1 Pb px 5 -0.971872 1 Pb s 66 -0.778632 2 Br s 34 -0.704604 1 Pb dxx 16 0.680931 1 Pb px 37 -0.492280 1 Pb dyy 39 -0.492934 1 Pb dzz 103 0.417535 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.293326D-02 MO Center= 1.6D+00, 2.9D-05, -2.9D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.890707 2 Br py 84 -0.866287 2 Br pz 80 -0.637878 2 Br py 81 0.620397 2 Br pz 17 -0.518930 1 Pb py 74 -0.509896 2 Br py 18 0.504869 1 Pb pz 75 0.495900 2 Br pz 20 0.297657 1 Pb py 21 -0.289648 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.796606D-02 MO Center= 2.0D+00, 1.3D-04, 1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.987616 2 Br pz 83 0.960684 2 Br py 81 -0.671809 2 Br pz 80 -0.653479 2 Br py 75 -0.573481 2 Br pz 74 -0.557855 2 Br py 18 -0.288226 1 Pb pz 126 0.285948 2 Br fyyz 128 0.287184 2 Br fzzz 17 -0.280202 1 Pb py Vector 36 Occ=0.000000D+00 E=-5.826367D-02 MO Center= -2.7D-01, -3.2D-05, -2.8D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.564747 1 Pb px 16 -1.125375 1 Pb px 79 0.913440 2 Br px 82 -0.752238 2 Br px 65 0.726633 2 Br s 6 -0.564062 1 Pb s 73 0.530661 2 Br px 103 -0.528643 2 Br dxx 122 -0.400760 2 Br fxyy 124 -0.400813 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.628275D-02 MO Center= -9.8D-01, 3.0D-06, -2.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.253576 1 Pb py 21 -1.220037 1 Pb pz 17 -1.114717 1 Pb py 18 1.084909 1 Pb pz 83 -0.572897 2 Br py 84 0.557580 2 Br pz 35 -0.363284 1 Pb dxy 36 0.353536 1 Pb dxz 104 0.293798 2 Br dxy 105 -0.285921 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.202124D-02 MO Center= -1.3D+00, 5.0D-06, 5.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.169105 1 Pb pz 20 1.137763 1 Pb py 18 -1.048591 1 Pb pz 17 -1.020456 1 Pb py 36 -0.475113 1 Pb dxz 35 -0.462423 1 Pb dxy 105 0.356638 2 Br dxz 104 0.347107 2 Br dxy 84 -0.345209 2 Br pz 83 -0.335952 2 Br py Vector 39 Occ=0.000000D+00 E=-1.164149D-02 MO Center= 9.7D-01, 4.5D-06, 1.7D-06, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.630782 1 Pb dxy 17 0.620504 1 Pb py 36 0.614364 1 Pb dxz 104 0.610218 2 Br dxy 18 -0.604428 1 Pb pz 105 -0.594302 2 Br dxz 20 -0.565558 1 Pb py 21 0.550962 1 Pb pz 83 0.396810 2 Br py 84 -0.386519 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.056737D-02 MO Center= 8.5D-01, 1.9D-05, 2.0D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.770410 1 Pb pz 18 0.763896 1 Pb pz 20 -0.750241 1 Pb py 17 0.743946 1 Pb py 36 -0.579360 1 Pb dxz 35 -0.564310 1 Pb dxy 105 0.546366 2 Br dxz 104 0.532206 2 Br dxy 84 0.439057 2 Br pz 83 0.427607 2 Br py Vector 41 Occ=0.000000D+00 E=-1.941868D-03 MO Center= 1.0D-01, -7.8D-06, -7.9D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.419036 1 Pb dyz 107 0.898494 2 Br dyz 6 0.686046 1 Pb s 26 -0.336623 1 Pb dyz 5 -0.280088 1 Pb s 34 -0.202760 1 Pb dxx 32 -0.166842 1 Pb dyz 123 -0.154320 2 Br fxyz 37 -0.149069 1 Pb dyy 95 0.121096 2 Br dyz Vector 42 Occ=0.000000D+00 E=-1.277748D-03 MO Center= 1.0D-01, -3.1D-06, -3.1D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.704521 1 Pb dyy 39 -0.704727 1 Pb dzz 106 0.449388 2 Br dyy 108 -0.449409 2 Br dzz 25 -0.175032 1 Pb dyy 27 0.175033 1 Pb dzz 122 -0.077924 2 Br fxyy 124 0.077922 2 Br fxzz 31 -0.072894 1 Pb dyy 33 0.072809 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 5.090628D-02 MO Center= 9.9D-02, -2.1D-06, -1.2D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.182310 1 Pb s 65 -2.333825 2 Br s 37 -1.822915 1 Pb dyy 39 -1.819440 1 Pb dzz 5 -1.495089 1 Pb s 106 0.866455 2 Br dyy 108 0.865561 2 Br dzz 66 -0.652114 2 Br s 16 0.639690 1 Pb px 100 0.616806 2 Br dyy Vector 44 Occ=0.000000D+00 E= 6.184921D-02 MO Center= 8.9D-01, 1.2D-06, 1.2D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.353923 2 Br dyz 38 1.263794 1 Pb dyz 26 -0.271138 1 Pb dyz 66 -0.219888 2 Br s 95 -0.177911 2 Br dyz 54 -0.158151 1 Pb fxyz 89 0.148612 2 Br dyz 79 -0.144873 2 Br px 32 -0.135794 1 Pb dyz 103 0.127008 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.190574D-02 MO Center= 8.8D-01, 9.5D-07, 5.7D-07, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 -0.677086 2 Br dyy 108 0.677176 2 Br dzz 37 0.628253 1 Pb dyy 39 -0.628354 1 Pb dzz 25 -0.141959 1 Pb dyy 27 0.141960 1 Pb dzz 94 -0.089020 2 Br dyy 96 0.089028 2 Br dzz 53 -0.081566 1 Pb fxyy 55 0.081568 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 9.510626D-02 MO Center= 8.1D-01, -7.2D-07, -9.5D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.941602 1 Pb s 34 -1.737482 1 Pb dxx 16 1.192115 1 Pb px 5 -1.164017 1 Pb s 19 -1.068486 1 Pb px 79 -0.947841 2 Br px 73 -0.928309 2 Br px 103 -0.915958 2 Br dxx 37 -0.843283 1 Pb dyy 39 -0.843887 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.068362D-01 MO Center= 7.7D-01, -2.2D-06, -7.6D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.943230 1 Pb s 66 5.603234 2 Br s 5 -4.342711 1 Pb s 37 -3.549660 1 Pb dyy 39 -3.547965 1 Pb dzz 34 -3.304218 1 Pb dxx 65 3.179721 2 Br s 106 -2.333568 2 Br dyy 108 -2.334780 2 Br dzz 103 -1.843786 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.369793D-01 MO Center= 6.5D-01, -1.4D-05, -1.4D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.353173 1 Pb dxz 35 1.317701 1 Pb dxy 105 1.113220 2 Br dxz 104 1.084017 2 Br dxy 75 0.621502 2 Br pz 74 0.605156 2 Br py 84 -0.585285 2 Br pz 83 -0.569911 2 Br py 81 0.553016 2 Br pz 80 0.538455 2 Br py Vector 49 Occ=0.000000D+00 E= 1.371165D-01 MO Center= 5.3D-01, -2.7D-06, 2.2D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.407734 1 Pb dxy 36 -1.370766 1 Pb dxz 104 1.122507 2 Br dxy 105 -1.093049 2 Br dxz 83 -0.551782 2 Br py 84 0.537323 2 Br pz 74 0.530140 2 Br py 75 -0.516274 2 Br pz 20 0.484554 1 Pb py 21 -0.471850 1 Pb pz Vector 50 Occ=0.000000D+00 E= 1.577805D-01 MO Center= 2.1D+00, -5.0D-06, -2.4D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.461964 1 Pb s 34 -3.092498 1 Pb dxx 65 -2.865303 2 Br s 5 -2.601816 1 Pb s 73 2.262242 2 Br px 103 1.855996 2 Br dxx 79 1.831392 2 Br px 66 -1.809638 2 Br s 37 -1.792120 1 Pb dyy 39 -1.792045 1 Pb dzz Vector 51 Occ=0.000000D+00 E= 1.841654D-01 MO Center= 1.7D+00, 5.8D-06, -6.1D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880486 2 Br py 81 -2.802031 2 Br pz 74 2.284006 2 Br py 75 -2.221796 2 Br pz 125 -1.572516 2 Br fyyy 127 -1.567482 2 Br fyzz 120 -1.533614 2 Br fxxy 126 1.524362 2 Br fyyz 128 1.529827 2 Br fzzz 121 1.491843 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.879114D-01 MO Center= 1.7D+00, 2.4D-05, 2.5D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.845492 2 Br pz 80 2.767963 2 Br py 75 2.237861 2 Br pz 74 2.176890 2 Br py 126 -1.548417 2 Br fyyz 128 -1.543810 2 Br fzzz 121 -1.510177 2 Br fxxz 125 -1.501617 2 Br fyyy 127 -1.506621 2 Br fyzz 120 -1.469031 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.843840D-01 MO Center= -7.1D-03, -1.1D-06, -1.2D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.398506 1 Pb s 79 -5.581034 2 Br px 34 -5.137643 1 Pb dxx 5 -4.190798 1 Pb s 37 -2.818024 1 Pb dyy 39 -2.818122 1 Pb dzz 103 2.750875 2 Br dxx 122 1.929186 2 Br fxyy 124 1.929668 2 Br fxzz 73 -1.916294 2 Br px Vector 54 Occ=0.000000D+00 E= 3.421502D-01 MO Center= 1.4D-01, -8.7D-07, -9.3D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.675392 1 Pb px 65 -2.822684 2 Br s 79 2.814498 2 Br px 34 1.981197 1 Pb dxx 50 -1.625632 1 Pb fxxx 6 -1.527489 1 Pb s 5 1.181362 1 Pb s 122 -0.977226 2 Br fxyy 124 -0.977884 2 Br fxzz 73 0.873623 2 Br px Vector 55 Occ=0.000000D+00 E= 3.717153D-01 MO Center= -1.0D+00, 4.0D-07, 4.0D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.106480 1 Pb pz 17 3.019958 1 Pb py 52 -1.629649 1 Pb fxxz 51 -1.584193 1 Pb fxxy 57 -1.250516 1 Pb fyyz 59 -1.225272 1 Pb fzzz 58 -1.217804 1 Pb fyzz 56 -1.190355 1 Pb fyyy 21 -1.020750 1 Pb pz 20 -0.992344 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.774509D-01 MO Center= -1.0D+00, 8.2D-08, -1.7D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.111597 1 Pb py 18 -3.024978 1 Pb pz 51 -1.702216 1 Pb fxxy 52 1.654903 1 Pb fxxz 58 -1.314648 1 Pb fyzz 57 1.281939 1 Pb fyyz 56 -1.269427 1 Pb fyyy 59 1.232877 1 Pb fzzz 20 -1.006538 1 Pb py 21 0.978495 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.152192D-01 MO Center= 9.3D-01, 4.6D-07, 5.0D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.180050 2 Br dxy 120 1.170355 2 Br fxxy 105 -1.148256 2 Br dxz 121 -1.138827 2 Br fxxz 98 -0.903850 2 Br dxy 99 0.879495 2 Br dxz 51 0.847840 1 Pb fxxy 52 -0.825000 1 Pb fxxz 74 -0.613744 2 Br py 75 0.597208 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.233512D-01 MO Center= 1.0D+00, 1.4D-06, 1.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.214488 2 Br dxz 104 1.181770 2 Br dxy 121 1.135496 2 Br fxxz 120 1.104904 2 Br fxxy 99 -0.949901 2 Br dxz 98 -0.924313 2 Br dxy 52 0.846541 1 Pb fxxz 51 0.823742 1 Pb fxxy 75 -0.519068 2 Br pz 81 -0.508544 2 Br pz Vector 59 Occ=0.000000D+00 E= 4.267943D-01 MO Center= -2.6D-01, -6.9D-07, -7.1D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.048880 1 Pb fxyz 123 -1.051103 2 Br fxyz 101 -0.932986 2 Br dyz 107 0.562352 2 Br dyz 44 0.476056 1 Pb fxyz 113 0.213525 2 Br fxyz 6 -0.198963 1 Pb s 16 -0.154905 1 Pb px 89 0.153506 2 Br dyz 79 -0.147473 2 Br px Vector 60 Occ=0.000000D+00 E= 4.319114D-01 MO Center= -1.0D-01, -4.9D-07, -5.1D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.464082 1 Pb fxyy 55 -1.464143 1 Pb fxzz 100 -0.539534 2 Br dyy 102 0.539534 2 Br dzz 122 -0.516116 2 Br fxyy 124 0.516108 2 Br fxzz 106 0.343210 2 Br dyy 108 -0.343183 2 Br dzz 43 0.232863 1 Pb fxyy 45 -0.232872 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.477928D-01 MO Center= -1.0D+00, 4.1D-07, 4.3D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.622416 1 Pb fyyz 58 -1.496179 1 Pb fyzz 59 -0.521381 1 Pb fzzz 56 0.478818 1 Pb fyyy 47 0.266359 1 Pb fyyz 48 -0.245907 1 Pb fyzz 126 0.104262 2 Br fyyz 127 -0.096214 2 Br fyzz 49 -0.082155 1 Pb fzzz 46 0.075164 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.585281D-01 MO Center= 1.2D+00, 2.1D-06, 2.1D-06, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.612504 1 Pb px 79 2.815993 2 Br px 65 -2.780580 2 Br s 103 -2.599554 2 Br dxx 97 1.677880 2 Br dxx 34 1.662340 1 Pb dxx 6 1.634880 1 Pb s 53 -1.629172 1 Pb fxyy 55 -1.630769 1 Pb fxzz 50 -1.328109 1 Pb fxxx Vector 63 Occ=0.000000D+00 E= 4.633010D-01 MO Center= -9.1D-01, -1.7D-06, -1.8D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.517554 1 Pb fyzz 57 1.391896 1 Pb fyyz 56 -0.583134 1 Pb fyyy 59 -0.543384 1 Pb fzzz 99 0.314936 2 Br dxz 98 0.306422 2 Br dxy 105 -0.298147 2 Br dxz 104 -0.290084 2 Br dxy 48 0.250824 1 Pb fyzz 47 0.229705 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.673361D-01 MO Center= 1.7D+00, 5.7D-07, 6.1D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.092279 2 Br dyz 107 -1.763510 2 Br dyz 54 1.385795 1 Pb fxyz 123 -0.834832 2 Br fxyz 65 -0.569722 2 Br s 6 -0.484183 1 Pb s 16 0.398941 1 Pb px 89 -0.290484 2 Br dyz 34 0.266249 1 Pb dxx 97 0.228822 2 Br dxx Vector 65 Occ=0.000000D+00 E= 4.690687D-01 MO Center= 1.5D+00, -1.1D-06, -1.2D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.014016 2 Br dyy 102 -1.014043 2 Br dzz 106 -0.862560 2 Br dyy 108 0.862481 2 Br dzz 53 0.792144 1 Pb fxyy 55 -0.792018 1 Pb fxzz 122 -0.466426 2 Br fxyy 124 0.466449 2 Br fxzz 88 -0.140052 2 Br dyy 90 0.140047 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.815691D-01 MO Center= 1.3D+00, 8.8D-08, 1.1D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.420779 2 Br dxy 99 -1.382530 2 Br dxz 104 -1.249192 2 Br dxy 105 1.215564 2 Br dxz 74 -0.666695 2 Br py 75 0.648746 2 Br pz 120 0.606679 2 Br fxxy 121 -0.590346 2 Br fxxz 51 0.559689 1 Pb fxxy 52 -0.544642 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.869852D-01 MO Center= 1.2D+00, -2.0D-06, -2.0D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.351595 2 Br dxz 98 1.315214 2 Br dxy 105 -1.184634 2 Br dxz 104 -1.152746 2 Br dxy 75 -0.735337 2 Br pz 74 -0.715546 2 Br py 121 0.695707 2 Br fxxz 120 0.676981 2 Br fxxy 52 0.631777 1 Pb fxxz 51 0.614751 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.990648D-01 MO Center= 8.8D-01, 1.7D-07, 1.8D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 8.028326 2 Br s 6 6.387704 1 Pb s 73 3.456342 2 Br px 16 2.745155 1 Pb px 97 -2.740164 2 Br dxx 79 2.615468 2 Br px 64 -2.554228 2 Br s 5 -2.384160 1 Pb s 66 2.388545 2 Br s 119 -2.237893 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.330703D-01 MO Center= 2.1D+00, 7.7D-07, 7.9D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.921199 2 Br fyyz 127 -1.784451 2 Br fyzz 128 -0.631009 2 Br fzzz 125 0.585284 2 Br fyyy 116 -0.253641 2 Br fyyz 117 0.235195 2 Br fyzz 57 -0.093897 1 Pb fyyz 118 0.089244 2 Br fzzz 58 0.087557 1 Pb fyzz 115 -0.083175 2 Br fyyy Vector 70 Occ=0.000000D+00 E= 6.331391D-01 MO Center= 2.0D+00, 8.5D-07, 8.7D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.907013 2 Br fyzz 126 1.770060 2 Br fyyz 125 -0.644305 2 Br fyyy 128 -0.598861 2 Br fzzz 117 -0.259496 2 Br fyzz 116 -0.241178 2 Br fyyz 58 -0.098571 1 Pb fyzz 57 -0.091363 1 Pb fyyz 115 0.083164 2 Br fyyy 118 0.076985 2 Br fzzz Vector 71 Occ=0.000000D+00 E= 6.389395D-01 MO Center= 1.7D+00, 2.2D-07, 2.3D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.004330 2 Br fxyz 54 1.250285 1 Pb fxyz 113 -0.469500 2 Br fxyz 44 0.320530 1 Pb fxyz 32 0.306269 1 Pb dyz 26 -0.197023 1 Pb dyz 107 -0.192927 2 Br dyz 101 0.180588 2 Br dyz 6 -0.166393 1 Pb s 65 0.102304 2 Br s Vector 72 Occ=0.000000D+00 E= 6.397764D-01 MO Center= 1.7D+00, 2.2D-07, 2.2D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.993116 2 Br fxyy 124 -1.993079 2 Br fxzz 53 0.644918 1 Pb fxyy 55 -0.644836 1 Pb fxzz 112 -0.232836 2 Br fxyy 114 0.232864 2 Br fxzz 43 0.165883 1 Pb fxyy 45 -0.165863 1 Pb fxzz 31 0.155021 1 Pb dyy 33 -0.155033 1 Pb dzz Vector 73 Occ=0.000000D+00 E= 7.236793D-01 MO Center= 2.8D+00, -1.8D-05, -1.7D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.269766 2 Br s 6 14.263012 1 Pb s 64 -7.150153 2 Br s 5 -5.866297 1 Pb s 100 -5.845983 2 Br dyy 102 -5.845598 2 Br dzz 97 -5.782625 2 Br dxx 73 -5.171663 2 Br px 66 5.068439 2 Br s 103 -4.785059 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.755778D-01 MO Center= 1.3D+00, 1.1D-06, -1.1D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.269117 2 Br py 75 -4.154261 2 Br pz 120 -3.505723 2 Br fxxy 121 3.411423 2 Br fxxz 71 2.239470 2 Br py 72 -2.179220 2 Br pz 125 -1.691725 2 Br fyyy 127 -1.690019 2 Br fyzz 126 1.644420 2 Br fyyz 128 1.646251 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.766082D-01 MO Center= -9.1D-01, -1.2D-07, 1.2D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.193144 1 Pb s 5 -19.630528 1 Pb s 34 -13.363193 1 Pb dxx 37 -10.919983 1 Pb dyy 39 -10.898386 1 Pb dzz 16 -3.104643 1 Pb px 73 3.078948 2 Br px 33 -2.679255 1 Pb dzz 31 -2.643987 1 Pb dyy 28 -1.747296 1 Pb dxx Vector 76 Occ=0.000000D+00 E= 7.798929D-01 MO Center= 1.3D+00, 1.1D-05, 1.1D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.491811 2 Br pz 74 4.371061 2 Br py 121 -3.587644 2 Br fxxz 120 -3.491176 2 Br fxxy 72 2.356062 2 Br pz 71 2.292727 2 Br py 126 -1.819331 2 Br fyyz 128 -1.819990 2 Br fzzz 125 -1.771083 2 Br fyyy 127 -1.770389 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.882626D-01 MO Center= -1.1D+00, 1.0D-07, 3.2D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.312383 1 Pb s 5 -4.973529 1 Pb s 65 -3.995784 2 Br s 37 -2.946166 1 Pb dyy 39 -2.911458 1 Pb dzz 16 2.175285 1 Pb px 32 -2.060699 1 Pb dyz 73 -1.412762 2 Br px 28 -1.372011 1 Pb dxx 53 -1.294427 1 Pb fxyy Vector 78 Occ=0.000000D+00 E= 8.003359D-01 MO Center= -1.0D+00, 3.8D-07, 3.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.498421 1 Pb dyy 33 -1.498343 1 Pb dzz 37 -0.930240 1 Pb dyy 39 0.931867 1 Pb dzz 25 -0.702384 1 Pb dyy 27 0.702458 1 Pb dzz 122 -0.307766 2 Br fxyy 124 0.307736 2 Br fxzz 106 0.135707 2 Br dyy 108 -0.135847 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.022703D-01 MO Center= 1.8D+00, 4.6D-08, -1.5D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.412926 2 Br py 75 -6.239366 2 Br pz 125 -3.532484 2 Br fyyy 127 -3.528964 2 Br fyzz 126 3.433168 2 Br fyyz 128 3.436974 2 Br fzzz 71 3.398226 2 Br py 72 -3.306256 2 Br pz 80 2.910635 2 Br py 81 -2.831862 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.063550D-01 MO Center= 1.7D+00, 7.9D-06, 8.2D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.188231 2 Br pz 74 6.020725 2 Br py 126 -3.434715 2 Br fyyz 128 -3.430429 2 Br fzzz 125 -3.337448 2 Br fyyy 127 -3.342116 2 Br fyzz 72 3.279316 2 Br pz 71 3.190551 2 Br py 81 2.827750 2 Br pz 80 2.751205 2 Br py Vector 81 Occ=0.000000D+00 E= 8.187793D-01 MO Center= -1.0D+00, -4.5D-07, -5.3D-07, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.493390 1 Pb s 5 -20.487741 1 Pb s 37 -11.601626 1 Pb dyy 39 -11.630964 1 Pb dzz 34 -10.508642 1 Pb dxx 28 -2.984664 1 Pb dxx 65 -2.337486 2 Br s 31 -1.978324 1 Pb dyy 33 -1.931001 1 Pb dzz 32 1.741964 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.376754D-01 MO Center= -9.2D-01, -1.7D-07, -1.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.181284 1 Pb dxy 30 -2.123383 1 Pb dxz 74 1.990739 2 Br py 75 -1.938046 2 Br pz 35 -1.655260 1 Pb dxy 36 1.611350 1 Pb dxz 80 1.091553 2 Br py 125 -1.080075 2 Br fyyy 127 -1.081617 2 Br fyzz 81 -1.062656 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.411217D-01 MO Center= -9.6D-01, 1.6D-06, 1.6D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.180562 1 Pb dxz 29 2.122697 1 Pb dxy 75 2.074124 2 Br pz 74 2.018950 2 Br py 36 -1.729829 1 Pb dxz 35 -1.683899 1 Pb dxy 81 1.161013 2 Br pz 126 -1.159432 2 Br fyyz 128 -1.159926 2 Br fzzz 80 1.130134 2 Br py Vector 84 Occ=0.000000D+00 E= 8.810621D-01 MO Center= 1.5D+00, -2.7D-06, -2.6D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.008181 1 Pb s 79 -7.882780 2 Br px 73 -7.210798 2 Br px 122 6.128065 2 Br fxyy 124 6.127811 2 Br fxzz 34 -5.142801 1 Pb dxx 5 -4.857085 1 Pb s 103 4.194155 2 Br dxx 65 -3.865145 2 Br s 70 -3.816933 2 Br px Vector 85 Occ=0.000000D+00 E= 1.065093D+00 MO Center= 4.6D-01, -4.4D-07, -4.4D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.433050 1 Pb s 5 -8.694690 1 Pb s 37 -4.675699 1 Pb dyy 39 -4.676128 1 Pb dzz 34 -4.180575 1 Pb dxx 16 3.348817 1 Pb px 73 -2.182941 2 Br px 53 -1.940609 1 Pb fxyy 55 -1.940846 1 Pb fxzz 119 1.755763 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.365785D+00 MO Center= -1.0D+00, -4.1D-08, -4.3D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.990033 1 Pb py 15 -3.883397 1 Pb pz 51 -3.394885 1 Pb fxxy 56 -3.397353 1 Pb fyyy 58 -3.409535 1 Pb fyzz 52 3.304147 1 Pb fxxz 57 3.319429 1 Pb fyyz 59 3.306207 1 Pb fzzz 17 2.928115 1 Pb py 18 -2.849838 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.387994D+00 MO Center= -1.0D+00, -3.0D-07, -3.1D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.004268 1 Pb pz 14 3.897235 1 Pb py 52 -3.424919 1 Pb fxxz 57 -3.429127 1 Pb fyyz 59 -3.434000 1 Pb fzzz 51 -3.333379 1 Pb fxxy 56 -3.342354 1 Pb fyyy 58 -3.337067 1 Pb fyzz 18 2.965585 1 Pb pz 17 2.886337 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.417341D+00 MO Center= 7.9D-01, -1.1D-07, -1.1D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 45.893162 2 Br s 64 -13.703739 2 Br s 97 -13.455545 2 Br dxx 100 -13.411836 2 Br dyy 102 -13.411955 2 Br dzz 6 11.952219 1 Pb s 103 -5.951361 2 Br dxx 106 -5.812626 2 Br dyy 108 -5.812610 2 Br dzz 66 4.578333 2 Br s Vector 89 Occ=0.000000D+00 E= 1.440561D+00 MO Center= 7.8D-01, -3.6D-07, -3.6D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 39.712160 2 Br s 6 16.071789 1 Pb s 64 -11.989881 2 Br s 97 -11.828918 2 Br dxx 100 -11.328885 2 Br dyy 102 -11.328883 2 Br dzz 103 -5.667581 2 Br dxx 106 -5.482803 2 Br dyy 108 -5.482848 2 Br dzz 66 4.495476 2 Br s Vector 90 Occ=0.000000D+00 E= 1.761221D+00 MO Center= 1.4D+00, 1.3D-06, 1.3D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.583706 2 Br dxy 98 -1.561100 2 Br dxy 93 -1.541134 2 Br dxz 99 1.519135 2 Br dxz 110 -1.296848 2 Br fxxy 111 1.261989 2 Br fxxz 41 -0.795696 1 Pb fxxy 42 0.774297 1 Pb fxxz 104 0.767668 2 Br dxy 74 0.763681 2 Br py Vector 91 Occ=0.000000D+00 E= 1.766462D+00 MO Center= 1.5D+00, 2.7D-06, 2.7D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.639998 2 Br dxz 99 -1.619447 2 Br dxz 92 1.595902 2 Br dxy 98 -1.575904 2 Br dxy 111 -1.270988 2 Br fxxz 110 -1.236812 2 Br fxxy 105 0.786323 2 Br dxz 75 0.771046 2 Br pz 104 0.765182 2 Br dxy 74 0.750293 2 Br py Vector 92 Occ=0.000000D+00 E= 1.796200D+00 MO Center= 1.2D+00, -3.4D-06, -3.5D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.578817 1 Pb s 113 -4.346855 2 Br fxyz 123 2.756617 2 Br fxyz 65 -2.574998 2 Br s 44 2.089558 1 Pb fxyz 5 -1.652368 1 Pb s 34 -1.251371 1 Pb dxx 73 1.142634 2 Br px 37 -1.132996 1 Pb dyy 39 -1.131509 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.797488D+00 MO Center= 1.3D+00, -1.6D-06, -1.7D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.193795 2 Br fxyy 114 -2.194641 2 Br fxzz 122 -1.395072 2 Br fxyy 124 1.394235 2 Br fxzz 43 -0.991004 1 Pb fxyy 45 0.990744 1 Pb fxzz 94 -0.549938 2 Br dyy 96 0.550069 2 Br dzz 100 0.537617 2 Br dyy 102 -0.535424 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.808127D+00 MO Center= 1.9D+00, 5.5D-07, 5.6D-07, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.362470 1 Pb s 95 -2.548816 2 Br dyz 101 2.449125 2 Br dyz 65 -1.716883 2 Br s 113 -1.284638 2 Br fxyz 5 -1.228762 1 Pb s 44 1.125403 1 Pb fxyz 107 -0.975623 2 Br dyz 34 -0.921975 1 Pb dxx 73 0.893395 2 Br px Vector 95 Occ=0.000000D+00 E= 1.808642D+00 MO Center= 1.9D+00, -9.6D-07, -9.8D-07, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.250928 2 Br dyy 96 -1.250961 2 Br dzz 100 -1.202278 2 Br dyy 102 1.201566 2 Br dzz 112 0.820365 2 Br fxyy 114 -0.820050 2 Br fxzz 43 -0.606881 1 Pb fxyy 45 0.606966 1 Pb fxzz 122 -0.537707 2 Br fxyy 124 0.538004 2 Br fxzz Vector 96 Occ=0.000000D+00 E= 1.831209D+00 MO Center= 1.1D+00, -4.5D-06, -4.6D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 28.701230 1 Pb s 65 -15.429570 2 Br s 5 -10.560239 1 Pb s 73 7.902431 2 Br px 34 -7.747601 1 Pb dxx 37 -7.113931 1 Pb dyy 39 -7.115114 1 Pb dzz 100 5.159451 2 Br dyy 102 5.154579 2 Br dzz 64 4.770336 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844760D+00 MO Center= 1.7D+00, 2.7D-06, 2.7D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.353486 2 Br fyzz 116 2.158965 2 Br fyyz 127 -1.552428 2 Br fyzz 126 -1.425469 2 Br fyyz 115 -0.824898 2 Br fyyy 118 -0.761715 2 Br fzzz 48 0.618074 1 Pb fyzz 47 0.565543 1 Pb fyyz 125 0.531072 2 Br fyyy 128 0.489100 2 Br fzzz Vector 98 Occ=0.000000D+00 E= 1.844932D+00 MO Center= 1.7D+00, 3.1D-06, 3.2D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.462041 2 Br fyyz 117 -2.272004 2 Br fyzz 126 -1.568475 2 Br fyyz 127 1.442690 2 Br fyzz 118 -0.701086 2 Br fzzz 47 0.647155 1 Pb fyyz 115 0.634461 2 Br fyyy 48 -0.599498 1 Pb fyzz 128 0.505534 2 Br fzzz 125 -0.463029 2 Br fyyy Vector 99 Occ=0.000000D+00 E= 1.852233D+00 MO Center= 1.5D+00, -2.6D-06, -2.7D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.490878 2 Br fxxy 111 -1.450594 2 Br fxxz 120 -1.318922 2 Br fxxy 121 1.283266 2 Br fxxz 98 -1.236724 2 Br dxy 99 1.203316 2 Br dxz 92 1.166153 2 Br dxy 93 -1.134651 2 Br dxz 41 0.880428 1 Pb fxxy 42 -0.856635 1 Pb fxxz Vector 100 Occ=0.000000D+00 E= 1.858047D+00 MO Center= 1.6D+00, 1.5D-06, 1.6D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.666052 2 Br fxxz 110 1.621058 2 Br fxxy 121 -1.431457 2 Br fxxz 120 -1.392813 2 Br fxxy 99 -1.179287 2 Br dxz 98 -1.147435 2 Br dxy 93 1.100499 2 Br dxz 92 1.070774 2 Br dxy 116 -0.854073 2 Br fyyz 117 -0.856655 2 Br fyzz Vector 101 Occ=0.000000D+00 E= 1.872575D+00 MO Center= -6.6D-01, 2.9D-07, 3.0D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.799101 1 Pb fyzz 47 1.655643 1 Pb fyyz 58 -1.094240 1 Pb fyzz 57 -1.013973 1 Pb fyyz 117 -0.748714 2 Br fyzz 116 -0.681080 2 Br fyyz 46 -0.611528 1 Pb fyyy 49 -0.564047 1 Pb fzzz 127 0.510158 2 Br fyzz 126 0.464215 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.874925D+00 MO Center= -7.0D-01, 1.7D-07, 1.8D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.839872 1 Pb fyyz 48 -1.696015 1 Pb fyzz 57 -0.940065 1 Pb fyyz 58 0.855283 1 Pb fyzz 116 -0.833922 2 Br fyyz 117 0.776568 2 Br fyzz 49 -0.590090 1 Pb fzzz 126 0.581498 2 Br fyyz 46 0.541485 1 Pb fyyy 127 -0.542751 2 Br fyzz Vector 103 Occ=0.000000D+00 E= 1.906269D+00 MO Center= -3.5D-02, 6.1D-07, 6.2D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.557452 1 Pb fxyz 113 3.158470 2 Br fxyz 123 -2.377588 2 Br fxyz 6 -2.236904 1 Pb s 54 -2.214689 1 Pb fxyz 65 1.737961 2 Br s 73 -1.116416 2 Br px 5 0.888080 1 Pb s 70 -0.641480 2 Br px 102 -0.597114 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.907544D+00 MO Center= -7.0D-02, 8.9D-07, 9.1D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.797049 1 Pb fxyy 45 -1.797051 1 Pb fxzz 112 1.582472 2 Br fxyy 114 -1.582537 2 Br fxzz 122 -1.193098 2 Br fxyy 124 1.193042 2 Br fxzz 53 -1.122018 1 Pb fxyy 55 1.122038 1 Pb fxzz 100 -0.150625 2 Br dyy 102 0.150590 2 Br dzz Vector 105 Occ=0.000000D+00 E= 2.000994D+00 MO Center= 6.2D-01, -3.0D-07, -3.0D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.147332 1 Pb s 5 -27.137077 1 Pb s 37 -19.764911 1 Pb dyy 39 -19.765010 1 Pb dzz 34 -18.928263 1 Pb dxx 65 -9.490138 2 Br s 31 -8.221109 1 Pb dyy 33 -8.221111 1 Pb dzz 28 -8.051799 1 Pb dxx 4 -7.937810 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.009754D+00 MO Center= 1.6D-01, -1.2D-07, -1.3D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.223126 2 Br fxxy 111 -2.163229 2 Br fxxz 74 -1.589749 2 Br py 41 -1.569611 1 Pb fxxy 75 1.546940 2 Br pz 42 1.527319 1 Pb fxxz 51 1.156437 1 Pb fxxy 52 -1.125282 1 Pb fxxz 120 -1.091923 2 Br fxxy 121 1.062492 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.027560D+00 MO Center= -1.1D-02, 4.0D-08, 4.2D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.114805 2 Br fxxz 110 2.057816 2 Br fxxy 42 -1.648511 1 Pb fxxz 75 -1.655759 2 Br pz 41 -1.604091 1 Pb fxxy 74 -1.611117 2 Br py 52 1.164446 1 Pb fxxz 51 1.133066 1 Pb fxxy 126 1.009958 2 Br fyyz 128 1.003438 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.030021D+00 MO Center= 6.4D-01, -5.7D-07, -5.9D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.923797 1 Pb s 5 -25.588185 1 Pb s 34 -19.261843 1 Pb dxx 37 -18.879410 1 Pb dyy 39 -18.879589 1 Pb dzz 65 -10.383676 2 Br s 28 -8.188902 1 Pb dxx 4 -8.075272 1 Pb s 31 -7.805466 1 Pb dyy 33 -7.805407 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.133149D+00 MO Center= 2.1D+00, 9.6D-08, 8.2D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.211857 2 Br py 75 -18.686629 2 Br pz 71 11.000680 2 Br py 72 -10.699935 2 Br pz 77 -6.405579 2 Br py 78 6.230458 2 Br pz 120 -6.178309 2 Br fxxy 125 -6.066159 2 Br fyyy 127 -6.064982 2 Br fyzz 121 6.009405 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.135453D+00 MO Center= 2.1D+00, 1.2D-06, 1.3D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.190032 2 Br pz 74 18.665375 2 Br py 72 10.988667 2 Br pz 71 10.688237 2 Br py 78 -6.400428 2 Br pz 77 -6.225441 2 Br py 121 -6.172646 2 Br fxxz 126 -6.065641 2 Br fyyz 128 -6.063757 2 Br fzzz 120 -6.003882 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.191822D+00 MO Center= 1.3D-01, 1.9D-07, 1.9D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 16.668078 1 Pb s 73 14.698523 2 Br px 70 8.438704 2 Br px 122 -6.169803 2 Br fxyy 124 -6.170639 2 Br fxzz 5 -5.329202 1 Pb s 79 5.295794 2 Br px 76 -5.115745 2 Br px 109 -4.686506 2 Br fxxx 119 -4.263706 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.254932D+00 MO Center= 1.7D+00, -6.0D-07, -5.9D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.048844 2 Br px 6 -16.949318 1 Pb s 65 13.166964 2 Br s 70 13.155540 2 Br px 119 -8.530150 2 Br fxxx 76 -7.616759 2 Br px 112 -6.979426 2 Br fxyy 114 -6.979794 2 Br fxzz 5 6.852644 1 Pb s 122 -6.688928 2 Br fxyy Vector 113 Occ=0.000000D+00 E= 3.893360D+00 MO Center= -1.0D+00, -7.3D-10, 1.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.052071 1 Pb py 15 -5.888654 1 Pb pz 58 -3.276743 1 Pb fyzz 51 -3.252472 1 Pb fxxy 56 -3.268209 1 Pb fyyy 57 3.188984 1 Pb fyyz 52 3.164647 1 Pb fxxz 59 3.179719 1 Pb fzzz 41 -2.501325 1 Pb fxxy 46 -2.500273 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.926799D+00 MO Center= -1.0D+00, -2.4D-07, -2.4D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.034261 1 Pb pz 14 5.871328 1 Pb py 52 -3.247104 1 Pb fxxz 57 -3.249621 1 Pb fyyz 59 -3.259108 1 Pb fzzz 51 -3.159429 1 Pb fxxy 56 -3.171377 1 Pb fyyy 58 -3.161078 1 Pb fyzz 47 -2.506811 1 Pb fyyz 42 -2.490486 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.954370D+00 MO Center= -9.5D-01, 7.8D-08, 8.0D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.789059 1 Pb px 73 -5.410768 2 Br px 50 -5.019403 1 Pb fxxx 53 -5.005253 1 Pb fxyy 55 -5.005012 1 Pb fxzz 6 -4.446609 1 Pb s 43 -3.605812 1 Pb fxyy 45 -3.606478 1 Pb fxzz 40 -3.569405 1 Pb fxxx 16 3.414278 1 Pb px Vector 116 Occ=0.000000D+00 E= 4.249428D+00 MO Center= 1.7D+00, 1.0D-05, 1.0D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.642115 2 Br px 70 14.782196 2 Br px 109 -9.999433 2 Br fxxx 112 -9.967897 2 Br fxyy 114 -9.967891 2 Br fxzz 122 -7.023151 2 Br fxyy 124 -7.023159 2 Br fxzz 119 -6.894009 2 Br fxxx 76 -6.417723 2 Br px 65 6.104547 2 Br s Vector 117 Occ=0.000000D+00 E= 4.292518D+00 MO Center= 2.1D+00, -4.6D-08, 3.6D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.477670 2 Br py 75 -26.760155 2 Br pz 71 14.681214 2 Br py 72 -14.297850 2 Br pz 110 -9.945230 2 Br fxxy 115 -9.949016 2 Br fyyy 117 -9.948563 2 Br fyzz 111 9.685531 2 Br fxxz 116 9.688746 2 Br fyyz 118 9.689230 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.293580D+00 MO Center= 2.1D+00, -1.7D-05, -1.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.499947 2 Br pz 74 26.781810 2 Br py 72 14.694025 2 Br pz 71 14.310303 2 Br py 111 -9.951684 2 Br fxxz 116 -9.955334 2 Br fyyz 118 -9.955086 2 Br fzzz 110 -9.691806 2 Br fxxy 115 -9.695111 2 Br fyyy 117 -9.695386 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.352387D+00 MO Center= 2.3D+00, 7.5D-06, 7.7D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.068818 2 Br px 70 16.150965 2 Br px 109 -10.650022 2 Br fxxx 112 -10.673850 2 Br fxyy 114 -10.673892 2 Br fxzz 119 -8.024144 2 Br fxxx 122 -7.912513 2 Br fxyy 124 -7.912477 2 Br fxzz 76 -7.218191 2 Br px 62 -4.953912 2 Br s Vector 120 Occ=0.000000D+00 E= 4.946664D+00 MO Center= -9.3D-01, 5.0D-09, 4.8D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.222677 1 Pb s 4 -29.382654 1 Pb s 37 -19.957081 1 Pb dyy 39 -19.957051 1 Pb dzz 34 -19.476879 1 Pb dxx 5 -17.364627 1 Pb s 3 13.306069 1 Pb s 28 -11.424834 1 Pb dxx 31 -11.340190 1 Pb dyy 33 -11.340319 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.054865D+00 MO Center= 2.0D+00, 1.3D-08, 7.5D-10, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.398931 2 Br s 65 41.117879 2 Br s 62 36.001254 2 Br s 64 -20.632329 2 Br s 97 -18.472128 2 Br dxx 100 -18.308229 2 Br dyy 102 -18.308226 2 Br dzz 94 -13.306088 2 Br dyy 96 -13.306092 2 Br dzz 91 -13.217428 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.515526D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.529618 1 Pb s 6 -37.711811 1 Pb s 5 29.509301 1 Pb s 3 -19.093935 1 Pb s 22 -16.210472 1 Pb dxx 25 -16.197360 1 Pb dyy 27 -16.197350 1 Pb dzz 37 9.012913 1 Pb dyy 39 9.012906 1 Pb dzz 34 8.784628 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901493D+01 MO Center= -1.0D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.177354 1 Pb py 15 -1.145553 1 Pb pz 8 -1.031045 1 Pb py 9 1.003196 1 Pb pz 41 -0.705390 1 Pb fxxy 46 -0.704659 1 Pb fyyy 48 -0.704430 1 Pb fyzz 42 0.686337 1 Pb fxxz 47 0.685383 1 Pb fyyz 49 0.685633 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902257D+01 MO Center= -1.0D+00, 9.6D-09, 9.9D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178696 1 Pb pz 14 1.146858 1 Pb py 9 -1.031148 1 Pb pz 8 -1.003296 1 Pb py 42 -0.706020 1 Pb fxxz 47 -0.705435 1 Pb fyyz 49 -0.705269 1 Pb fzzz 41 -0.686950 1 Pb fxxy 46 -0.686215 1 Pb fyyy 48 -0.686395 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904361D+01 MO Center= -1.0D+00, 6.6D-10, 6.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.726956 1 Pb px 6 -1.461773 1 Pb s 7 -1.439802 1 Pb px 40 -1.014403 1 Pb fxxx 43 -1.014809 1 Pb fxyy 45 -1.014818 1 Pb fxzz 50 -0.935667 1 Pb fxxx 53 -0.935699 1 Pb fxyy 55 -0.935694 1 Pb fxzz 10 0.926117 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.677942D+01 MO Center= -1.0D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.956221 1 Pb s 5 25.708481 1 Pb s 6 -14.783384 1 Pb s 22 -14.759609 1 Pb dxx 25 -14.755055 1 Pb dyy 27 -14.755053 1 Pb dzz 2 -14.156908 1 Pb s 3 -10.653310 1 Pb s 1 6.412213 1 Pb s 37 3.529425 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849585D+01 MO Center= 2.1D+00, 6.2D-11, 5.2D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.600815 2 Br s 85 -15.975054 2 Br dxx 88 -15.973900 2 Br dyy 90 -15.973900 2 Br dzz 61 15.317765 2 Br s 64 13.077900 2 Br s 63 5.286942 2 Br s 91 -4.105760 2 Br dxx 94 -4.112820 2 Br dyy 96 -4.112819 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323946D+02 MO Center= -1.0D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.224041 1 Pb s 5 11.052744 1 Pb s 2 -7.502006 1 Pb s 22 -6.377463 1 Pb dxx 25 -6.375945 1 Pb dyy 27 -6.375944 1 Pb dzz 6 -5.184818 1 Pb s 1 4.917671 1 Pb s 3 -4.043308 1 Pb s 37 1.237231 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856405D+02 MO Center= 2.1D+00, -1.7D-12, -1.8D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001031 2 Br s 62 0.025570 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359702D+01 MO Center= 2.1D+00, -1.8D-09, -1.8D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949824 2 Br s 62 -0.097158 2 Br s 65 -0.050512 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047392 2 Br s 64 -0.031413 2 Br s 91 0.025908 2 Br dxx 94 0.025895 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741980D+01 MO Center= 2.1D+00, -4.4D-11, -4.5D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000523 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741889D+01 MO Center= 2.1D+00, -5.6D-11, -5.8D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716994 2 Br py 69 -0.697659 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741869D+01 MO Center= 2.1D+00, 1.6D-09, 1.7D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716994 2 Br pz 68 0.697659 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251134D+00 MO Center= 2.1D+00, -2.9D-08, -3.0D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943894 2 Br s 64 0.059309 2 Br s 65 0.034749 2 Br s Vector 7 Occ=1.000000D+00 E=-7.074173D+00 MO Center= 2.1D+00, -1.0D-08, -1.1D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023821 2 Br px 73 0.093429 2 Br px 112 -0.034976 2 Br fxyy 114 -0.034978 2 Br fxzz 109 -0.033865 2 Br fxxx 76 0.027199 2 Br px 119 -0.025428 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.065061D+00 MO Center= 2.1D+00, -1.0D-08, -1.0D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726512 2 Br py 72 -0.706919 2 Br pz 74 0.051572 2 Br py 75 -0.050181 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.064476D+00 MO Center= 2.1D+00, 1.5D-08, 1.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726449 2 Br pz 71 0.706859 2 Br py 75 0.051415 2 Br pz 74 0.050028 2 Br py Vector 10 Occ=1.000000D+00 E=-5.967854D+00 MO Center= -1.0D+00, 8.2D-09, 8.1D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000276 1 Pb s 2 0.961969 1 Pb s 4 -0.415358 1 Pb s 1 -0.295769 1 Pb s 6 -0.191499 1 Pb s 37 0.046298 1 Pb dyy 39 0.046304 1 Pb dzz 34 0.045184 1 Pb dxx 5 -0.041913 1 Pb s 28 0.040992 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770446D+00 MO Center= -1.0D+00, -2.3D-09, -1.9D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802463 1 Pb py 12 -0.780823 1 Pb pz 8 -0.201285 1 Pb py 9 0.195857 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.769822D+00 MO Center= -1.0D+00, -2.1D-10, -1.8D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119547 1 Pb px 7 -0.280863 1 Pb px 13 0.025611 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.753449D+00 MO Center= -1.0D+00, -1.6D-08, -1.7D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803983 1 Pb pz 11 0.782302 1 Pb py 9 -0.201615 1 Pb pz 8 -0.196178 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.111626D+00 MO Center= 2.1D+00, 3.5D-09, 3.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971297 2 Br dxx 88 -0.486004 2 Br dyy 90 -0.485302 2 Br dzz 91 0.064441 2 Br dxx 94 -0.045304 2 Br dyy 96 -0.045249 2 Br dzz 65 0.038794 2 Br s 89 0.025685 2 Br dyz Vector 15 Occ=1.000000D+00 E=-3.106477D+00 MO Center= 2.1D+00, 1.5D-09, 1.6D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206121 2 Br dxy 87 -1.173595 2 Br dxz 92 0.089146 2 Br dxy 93 -0.086742 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.106009D+00 MO Center= 2.1D+00, 7.6D-09, 7.8D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206149 2 Br dxz 86 1.173622 2 Br dxy 93 0.089074 2 Br dxz 92 0.086671 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.094406D+00 MO Center= 2.1D+00, 7.5D-09, 7.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840696 2 Br dyy 90 -0.840697 2 Br dzz 94 0.063322 2 Br dyy 96 -0.063322 2 Br dzz 89 0.045957 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.094402D+00 MO Center= 2.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681197 2 Br dyz 95 0.126629 2 Br dyz 90 0.030405 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.215840D+00 MO Center= -1.0D+00, 4.2D-09, 4.2D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.792723 1 Pb dxx 26 0.781453 1 Pb dyz 25 -0.406868 1 Pb dyy 27 -0.385503 1 Pb dzz 28 0.128692 1 Pb dxx 32 0.122043 1 Pb dyz 31 -0.062227 1 Pb dyy 33 -0.058890 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.215254D+00 MO Center= -1.0D+00, 8.6D-09, 9.0D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134084 1 Pb dxy 24 -1.103501 1 Pb dxz 29 0.177618 1 Pb dxy 30 -0.172828 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.198516D+00 MO Center= -1.0D+00, 2.0D-08, 1.9D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794468 1 Pb dyy 27 -0.794468 1 Pb dzz 31 0.118050 1 Pb dyy 33 -0.118050 1 Pb dzz 26 0.043443 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.198146D+00 MO Center= -1.0D+00, 6.2D-08, 6.4D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138863 1 Pb dxz 23 1.108151 1 Pb dxy 30 0.170168 1 Pb dxz 29 0.165579 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.193445D+00 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.381308 1 Pb dyz 22 -0.453910 1 Pb dxx 27 0.242795 1 Pb dzz 25 0.205029 1 Pb dyy 32 0.203776 1 Pb dyz 6 -0.091384 1 Pb s 28 -0.058533 1 Pb dxx 33 0.045694 1 Pb dzz 31 0.040122 1 Pb dyy 3 0.026985 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.008860D+00 MO Center= 2.0D+00, -1.2D-07, -1.2D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600366 2 Br s 65 0.301031 2 Br s 64 0.266106 2 Br s 22 -0.050147 1 Pb dxx 5 0.048073 1 Pb s 3 -0.044590 1 Pb s 62 -0.035269 2 Br s 73 -0.034764 2 Br px 2 0.026497 1 Pb s Vector 25 Occ=1.000000D+00 E=-7.385689D-01 MO Center= -9.4D-01, 6.9D-07, 7.1D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.403197 1 Pb s 3 -0.714885 1 Pb s 5 0.491310 1 Pb s 2 0.445720 1 Pb s 4 -0.320207 1 Pb s 37 -0.239890 1 Pb dyy 39 -0.239861 1 Pb dzz 34 -0.227845 1 Pb dxx 1 -0.122283 1 Pb s 33 -0.095184 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.525198D-01 MO Center= 2.0D+00, -9.1D-08, -9.4D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.284762 2 Br py 75 -0.277082 2 Br pz 77 0.251443 2 Br py 78 -0.244661 2 Br pz 80 0.175985 2 Br py 81 -0.171239 2 Br pz 71 -0.077159 2 Br py 120 0.076245 2 Br fxxy 72 0.075078 2 Br pz 121 -0.074189 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.506843D-01 MO Center= 2.0D+00, 6.1D-07, 6.3D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295527 2 Br pz 74 0.287556 2 Br py 78 0.249301 2 Br pz 77 0.242578 2 Br py 81 0.177203 2 Br pz 80 0.172424 2 Br py 72 -0.071799 2 Br pz 121 0.071017 2 Br fxxz 71 -0.069863 2 Br py 120 0.069102 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.824430D-01 MO Center= 1.3D+00, -1.2D-07, -1.2D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.311125 1 Pb px 76 0.292327 2 Br px 6 0.285007 1 Pb s 79 0.212387 2 Br px 73 0.205511 2 Br px 10 0.201888 1 Pb px 70 -0.146063 2 Br px 119 0.117001 2 Br fxxx 13 -0.115168 1 Pb px 3 -0.111838 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.902787D-01 MO Center= -9.9D-01, 3.6D-07, 4.0D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485104 1 Pb py 18 -0.472021 1 Pb pz 11 -0.286687 1 Pb py 12 0.278956 1 Pb pz 20 0.183552 1 Pb py 21 -0.178602 1 Pb pz 14 0.163968 1 Pb py 15 -0.159546 1 Pb pz 74 -0.064678 2 Br py 75 0.062934 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.715109D-01 MO Center= -1.0D+00, 1.3D-06, 1.3D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.646939 1 Pb pz 17 0.629493 1 Pb py 12 -0.267995 1 Pb pz 11 -0.260768 1 Pb py 21 0.200754 1 Pb pz 20 0.195340 1 Pb py 15 0.183772 1 Pb pz 14 0.178817 1 Pb py 57 -0.164580 1 Pb fyyz 58 -0.162969 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.422716D-01 MO Center= -5.4D-01, -2.9D-06, -3.0D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.976436 1 Pb s 16 0.683025 1 Pb px 10 -0.355883 1 Pb px 19 0.354010 1 Pb px 79 0.306660 2 Br px 65 -0.272603 2 Br s 34 -0.261126 1 Pb dxx 37 -0.215785 1 Pb dyy 39 -0.216428 1 Pb dzz 13 0.197945 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.361185D-01 MO Center= -8.3D-02, 9.3D-06, 9.9D-06, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.826528 1 Pb s 66 -3.059438 2 Br s 5 -1.089183 1 Pb s 39 -1.071403 1 Pb dzz 37 -1.062712 1 Pb dyy 82 0.799806 2 Br px 34 -0.775288 1 Pb dxx 106 0.727029 2 Br dyy 108 0.726396 2 Br dzz 103 0.594554 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.822646D-02 MO Center= 3.1D+00, 2.1D-05, 2.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.720602 1 Pb s 66 1.425169 2 Br s 82 0.942613 2 Br px 5 -0.695432 1 Pb s 73 -0.673813 2 Br px 79 -0.646827 2 Br px 39 -0.614508 1 Pb dzz 37 -0.606297 1 Pb dyy 119 0.332058 2 Br fxxx 38 -0.300410 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.329375D-02 MO Center= 1.8D+00, 1.9D-06, 1.8D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.930027 2 Br py 84 -0.904879 2 Br pz 80 -0.641569 2 Br py 81 0.624224 2 Br pz 74 -0.498025 2 Br py 75 0.484567 2 Br pz 17 -0.322922 1 Pb py 18 0.314201 1 Pb pz 125 0.255938 2 Br fyyy 127 0.256323 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.271363D-02 MO Center= 1.7D+00, -2.4D-05, -2.5D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.935645 2 Br pz 83 0.910344 2 Br py 81 -0.588702 2 Br pz 80 -0.572779 2 Br py 36 0.425324 1 Pb dxz 35 0.413838 1 Pb dxy 75 -0.377950 2 Br pz 74 -0.367721 2 Br py 126 0.202063 2 Br fyyz 128 0.202924 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.369820D-02 MO Center= -1.6D+00, -1.1D-05, -6.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.676450 1 Pb px 16 -0.841792 1 Pb px 6 0.743336 1 Pb s 103 -0.703266 2 Br dxx 79 0.612309 2 Br px 10 0.257386 1 Pb px 66 0.240872 2 Br s 73 0.236670 2 Br px 122 -0.234163 2 Br fxyy 124 -0.234299 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.652240D-02 MO Center= -1.2D+00, -4.8D-06, -9.1D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.021748 1 Pb py 21 -0.994195 1 Pb pz 17 -0.807889 1 Pb py 18 0.786102 1 Pb pz 35 -0.617236 1 Pb dxy 36 0.600594 1 Pb dxz 104 0.347525 2 Br dxy 105 -0.338154 2 Br dxz 83 -0.293493 2 Br py 84 0.285576 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.902637D-02 MO Center= -7.5D-01, -2.9D-06, -2.8D-06, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.792425 1 Pb dxz 35 0.771056 1 Pb dxy 21 -0.685353 1 Pb pz 20 -0.666875 1 Pb py 18 0.492788 1 Pb pz 17 0.479502 1 Pb py 105 -0.420883 2 Br dxz 104 -0.409534 2 Br dxy 81 0.242384 2 Br pz 75 0.239120 2 Br pz Vector 39 Occ=0.000000D+00 E=-3.827769D-02 MO Center= -6.1D-01, 7.3D-06, 7.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.913612 1 Pb dyy 39 -0.913553 1 Pb dzz 106 0.250480 2 Br dyy 108 -0.250471 2 Br dzz 31 -0.198204 1 Pb dyy 33 0.198203 1 Pb dzz 25 -0.143940 1 Pb dyy 27 0.143942 1 Pb dzz 38 0.050029 1 Pb dyz 94 0.034339 2 Br dyy Vector 40 Occ=0.000000D+00 E=-3.602993D-02 MO Center= -3.6D-01, 8.6D-06, 8.3D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.710712 1 Pb dyz 6 -1.319598 1 Pb s 5 0.846498 1 Pb s 66 -0.663708 2 Br s 39 0.606948 1 Pb dzz 37 0.560098 1 Pb dyy 82 0.547800 2 Br px 107 0.485196 2 Br dyz 32 -0.362064 1 Pb dyz 34 0.353220 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.156114D-02 MO Center= 8.4D-01, -3.8D-06, -4.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.814275 1 Pb py 21 0.792304 1 Pb pz 17 0.755213 1 Pb py 18 -0.734837 1 Pb pz 35 -0.652435 1 Pb dxy 36 0.634832 1 Pb dxz 83 0.541751 2 Br py 84 -0.527133 2 Br pz 104 0.510986 2 Br dxy 105 -0.497201 2 Br dxz Vector 42 Occ=0.000000D+00 E=-4.243105D-03 MO Center= 3.7D-01, 6.6D-06, 6.8D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.024244 1 Pb pz 20 0.996611 1 Pb py 18 -0.854005 1 Pb pz 17 -0.830964 1 Pb py 84 -0.577765 2 Br pz 83 -0.562178 2 Br py 36 0.525137 1 Pb dxz 35 0.510968 1 Pb dxy 105 -0.371752 2 Br dxz 104 -0.361720 2 Br dxy Vector 43 Occ=0.000000D+00 E= 2.081295D-02 MO Center= 2.7D-01, -2.0D-06, -2.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.600878 1 Pb s 65 -2.254224 2 Br s 37 -1.985746 1 Pb dyy 39 -1.979797 1 Pb dzz 5 -1.921064 1 Pb s 16 0.793291 1 Pb px 82 -0.772986 2 Br px 100 0.501803 2 Br dyy 102 0.501881 2 Br dzz 64 0.479369 2 Br s Vector 44 Occ=0.000000D+00 E= 4.864045D-02 MO Center= 1.6D+00, 1.0D-06, 1.0D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.786914 2 Br dyy 108 -0.786923 2 Br dzz 37 -0.450276 1 Pb dyy 39 0.450290 1 Pb dzz 94 0.098310 2 Br dyy 96 -0.098312 2 Br dzz 53 0.090000 1 Pb fxyy 55 -0.089999 1 Pb fxzz 31 0.087300 1 Pb dyy 33 -0.087298 1 Pb dzz Vector 45 Occ=0.000000D+00 E= 5.054397D-02 MO Center= 1.4D+00, 1.1D-06, 1.2D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.508259 2 Br dyz 38 -0.953026 1 Pb dyz 65 0.656785 2 Br s 6 -0.594717 1 Pb s 66 0.343072 2 Br s 37 0.275818 1 Pb dyy 106 -0.262974 2 Br dyy 39 0.249743 1 Pb dzz 108 -0.221705 2 Br dzz 95 0.188242 2 Br dyz Vector 46 Occ=0.000000D+00 E= 8.576744D-02 MO Center= 1.7D+00, -1.9D-05, -2.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.796969 1 Pb s 66 1.982925 2 Br s 65 1.963567 2 Br s 103 -1.855053 2 Br dxx 34 -1.399197 1 Pb dxx 16 1.317640 1 Pb px 5 -1.152090 1 Pb s 19 -1.063453 1 Pb px 79 -0.946175 2 Br px 37 -0.822891 1 Pb dyy Vector 47 Occ=0.000000D+00 E= 1.112730D-01 MO Center= 1.0D+00, -5.8D-06, -6.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.755967 1 Pb s 66 5.636290 2 Br s 5 -3.682529 1 Pb s 65 3.248167 2 Br s 37 -2.954254 1 Pb dyy 39 -2.951668 1 Pb dzz 34 -2.726631 1 Pb dxx 106 -2.451577 2 Br dyy 108 -2.453353 2 Br dzz 103 -1.641590 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.155677D-01 MO Center= 8.5D-01, -5.6D-06, -5.7D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.448688 1 Pb dxz 35 1.409632 1 Pb dxy 105 1.373945 2 Br dxz 104 1.336904 2 Br dxy 84 -0.508599 2 Br pz 83 -0.494887 2 Br py 21 0.451099 1 Pb pz 20 0.438937 1 Pb py 75 0.325162 2 Br pz 74 0.316396 2 Br py Vector 49 Occ=0.000000D+00 E= 1.218912D-01 MO Center= 7.8D-01, -1.3D-06, -7.1D-07, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.409375 1 Pb dxy 36 -1.371379 1 Pb dxz 104 1.314309 2 Br dxy 105 -1.278876 2 Br dxz 83 -0.544976 2 Br py 84 0.530284 2 Br pz 20 0.505280 1 Pb py 21 -0.491659 1 Pb pz 74 0.395697 2 Br py 75 -0.385028 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.445956D-01 MO Center= 1.2D+00, 1.3D-05, 1.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.190194 1 Pb s 34 -4.308284 1 Pb dxx 5 -3.829631 1 Pb s 37 -2.605309 1 Pb dyy 39 -2.603509 1 Pb dzz 103 1.845951 2 Br dxx 65 -1.828342 2 Br s 73 1.667153 2 Br px 66 -1.273400 2 Br s 119 -1.171429 2 Br fxxx Vector 51 Occ=0.000000D+00 E= 1.807460D-01 MO Center= 1.8D+00, 5.3D-07, 5.5D-07, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.887334 2 Br py 81 -2.809194 2 Br pz 74 2.244622 2 Br py 75 -2.183872 2 Br pz 125 -1.571774 2 Br fyyy 127 -1.569641 2 Br fyzz 126 1.526979 2 Br fyyz 128 1.529296 2 Br fzzz 120 -1.510103 2 Br fxxy 121 1.469234 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.814946D-01 MO Center= 2.0D+00, 9.4D-06, 9.6D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.924322 2 Br pz 80 2.845190 2 Br py 75 2.294115 2 Br pz 74 2.232040 2 Br py 126 -1.600335 2 Br fyyz 128 -1.597835 2 Br fzzz 125 -1.554528 2 Br fyyy 127 -1.557242 2 Br fyzz 121 -1.536400 2 Br fxxz 120 -1.494826 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.718032D-01 MO Center= 1.8D-01, -2.6D-06, -2.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.964170 1 Pb s 79 -5.841496 2 Br px 34 -4.838066 1 Pb dxx 5 -4.160369 1 Pb s 37 -2.707813 1 Pb dyy 39 -2.706592 1 Pb dzz 73 -2.601618 2 Br px 103 2.586738 2 Br dxx 119 2.287185 2 Br fxxx 122 2.236522 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.183071D-01 MO Center= -1.1D+00, 4.1D-07, 4.3D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.386258 1 Pb pz 17 3.294998 1 Pb py 52 -1.759723 1 Pb fxxz 51 -1.712298 1 Pb fxxy 59 -1.573897 1 Pb fzzz 56 -1.534935 1 Pb fyyy 57 -1.451042 1 Pb fyyz 58 -1.401573 1 Pb fyzz 21 -1.227020 1 Pb pz 20 -1.193950 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.266278D-01 MO Center= -1.2D-01, 3.3D-08, 9.0D-10, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.536342 1 Pb px 79 4.168097 2 Br px 65 -3.496463 2 Br s 34 3.219575 1 Pb dxx 6 -3.199539 1 Pb s 5 2.008954 1 Pb s 50 -1.967298 1 Pb fxxx 103 -1.346899 2 Br dxx 122 -1.241646 2 Br fxyy 124 -1.240710 2 Br fxzz Vector 56 Occ=0.000000D+00 E= 3.497379D-01 MO Center= -1.0D+00, 2.7D-07, -2.5D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.275297 1 Pb py 18 -3.187030 1 Pb pz 51 -1.710191 1 Pb fxxy 52 1.664103 1 Pb fxxz 58 -1.554571 1 Pb fyzz 57 1.526623 1 Pb fyyz 56 -1.389288 1 Pb fyyy 59 1.347198 1 Pb fzzz 20 -1.116343 1 Pb py 21 1.086259 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.155292D-01 MO Center= 8.1D-01, 3.8D-07, 4.0D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.254488 2 Br fxxy 121 -1.220648 2 Br fxxz 104 1.082941 2 Br dxy 105 -1.053727 2 Br dxz 51 0.955111 1 Pb fxxy 52 -0.929347 1 Pb fxxz 98 -0.903282 2 Br dxy 99 0.878914 2 Br dxz 74 -0.776659 2 Br py 75 0.755707 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.224572D-01 MO Center= 1.0D+00, 1.1D-05, 1.1D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.236460 2 Br fxxz 120 1.203107 2 Br fxxy 105 1.176696 2 Br dxz 104 1.144956 2 Br dxy 99 -1.051381 2 Br dxz 98 -1.023022 2 Br dxy 52 0.880912 1 Pb fxxz 51 0.857149 1 Pb fxxy 75 -0.776166 2 Br pz 74 -0.755230 2 Br py Vector 59 Occ=0.000000D+00 E= 4.388544D-01 MO Center= 9.6D-02, -2.2D-06, -2.3D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.671157 1 Pb fxyz 16 2.382879 1 Pb px 79 1.307426 2 Br px 65 -1.109638 2 Br s 103 -1.040487 2 Br dxx 101 -1.000767 2 Br dyz 123 -0.975446 2 Br fxyz 34 0.930670 1 Pb dxx 53 -0.909946 1 Pb fxyy 55 -0.836848 1 Pb fxzz Vector 60 Occ=0.000000D+00 E= 4.425970D-01 MO Center= 6.3D-02, -6.5D-07, -6.7D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.410049 1 Pb fxyy 55 -1.410102 1 Pb fxzz 100 -0.601915 2 Br dyy 102 0.601924 2 Br dzz 122 -0.525555 2 Br fxyy 124 0.525545 2 Br fxzz 106 0.392176 2 Br dyy 108 -0.392156 2 Br dzz 43 0.214991 1 Pb fxyy 45 -0.215000 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.577606D-01 MO Center= 1.0D+00, -3.7D-06, -3.8D-06, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.464757 1 Pb px 6 3.157697 1 Pb s 79 2.189395 2 Br px 103 -2.004031 2 Br dxx 65 -1.894431 2 Br s 55 -1.656937 1 Pb fxzz 53 -1.634777 1 Pb fxyy 97 1.443286 2 Br dxx 5 -1.237535 1 Pb s 50 -1.060054 1 Pb fxxx Vector 62 Occ=0.000000D+00 E= 4.736044D-01 MO Center= -8.4D-01, -2.1D-06, -2.2D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.488853 1 Pb fyyz 58 -1.363418 1 Pb fyzz 59 -0.593228 1 Pb fzzz 56 0.554123 1 Pb fyyy 98 0.400796 2 Br dxy 99 -0.389919 2 Br dxz 104 -0.354869 2 Br dxy 105 0.345239 2 Br dxz 47 0.228176 1 Pb fyyz 48 -0.208362 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.737346D-01 MO Center= -9.1D-01, -1.8D-06, -1.9D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.645834 1 Pb fyzz 57 1.522665 1 Pb fyyz 56 -0.462775 1 Pb fyyy 59 -0.419320 1 Pb fzzz 99 0.315179 2 Br dxz 98 0.306590 2 Br dxy 105 -0.275964 2 Br dxz 104 -0.268443 2 Br dxy 48 0.263347 1 Pb fyzz 47 0.244174 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.755282D-01 MO Center= 1.4D+00, 2.2D-06, 2.2D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984985 2 Br dyy 102 -0.984987 2 Br dzz 53 0.866027 1 Pb fxyy 55 -0.866035 1 Pb fxzz 106 -0.829961 2 Br dyy 108 0.829964 2 Br dzz 122 -0.530960 2 Br fxyy 124 0.530959 2 Br fxzz 88 -0.134074 2 Br dyy 90 0.134074 2 Br dzz Vector 65 Occ=0.000000D+00 E= 4.762470D-01 MO Center= 1.4D+00, 1.7D-06, 1.7D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.903586 2 Br dyz 54 1.770581 1 Pb fxyz 107 -1.609768 2 Br dyz 123 -1.082416 2 Br fxyz 16 -0.701912 1 Pb px 6 -0.681300 1 Pb s 65 0.448546 2 Br s 97 -0.343248 2 Br dxx 103 0.321973 2 Br dxx 55 0.308320 1 Pb fxzz Vector 66 Occ=0.000000D+00 E= 4.924603D-01 MO Center= 1.2D+00, -3.1D-08, -5.6D-08, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.402691 2 Br dxy 99 -1.364865 2 Br dxz 104 -1.146054 2 Br dxy 105 1.115149 2 Br dxz 120 0.593136 2 Br fxxy 121 -0.577141 2 Br fxxz 74 -0.572646 2 Br py 75 0.557204 2 Br pz 51 0.526127 1 Pb fxxy 52 -0.511938 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.994593D-01 MO Center= 1.1D+00, -7.1D-07, -7.3D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.323347 2 Br dxz 98 1.287661 2 Br dxy 105 -1.069702 2 Br dxz 104 -1.040855 2 Br dxy 121 0.733894 2 Br fxxz 120 0.714104 2 Br fxxy 58 -0.673174 1 Pb fyzz 57 -0.663608 1 Pb fyyz 52 0.610711 1 Pb fxxz 51 0.594243 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 6.065314D-01 MO Center= 1.2D+00, -6.6D-06, -6.8D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.708891 2 Br s 73 4.016660 2 Br px 97 -2.611487 2 Br dxx 119 -2.440324 2 Br fxxx 64 -2.115973 2 Br s 70 2.101021 2 Br px 66 2.046289 2 Br s 79 1.909597 2 Br px 106 -1.803831 2 Br dyy 108 -1.803976 2 Br dzz Vector 69 Occ=0.000000D+00 E= 6.324149D-01 MO Center= 2.0D+00, 8.9D-07, 9.2D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.886095 2 Br fyzz 126 1.855002 2 Br fyyz 125 0.604709 2 Br fyyy 128 -0.592676 2 Br fzzz 117 0.250753 2 Br fyzz 116 -0.245668 2 Br fyyz 58 0.096793 1 Pb fyzz 57 -0.094562 1 Pb fyyz 115 -0.094893 2 Br fyyy 118 0.093993 2 Br fzzz Vector 70 Occ=0.000000D+00 E= 6.324159D-01 MO Center= 2.0D+00, 8.7D-07, 8.9D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.851315 2 Br fyyz 127 1.817615 2 Br fyzz 128 -0.639482 2 Br fzzz 125 -0.630054 2 Br fyyy 116 -0.267233 2 Br fyyz 117 -0.263383 2 Br fyzz 57 -0.108315 1 Pb fyyz 58 -0.106963 1 Pb fyzz 118 0.078412 2 Br fzzz 115 0.076278 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.418511D-01 MO Center= 1.7D+00, 5.8D-07, 6.0D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.004877 2 Br fxyy 124 -2.004529 2 Br fxzz 53 0.684169 1 Pb fxyy 55 -0.683758 1 Pb fxzz 112 -0.258177 2 Br fxyy 114 0.258678 2 Br fxzz 43 0.168306 1 Pb fxyy 45 -0.168184 1 Pb fxzz 123 0.119077 2 Br fxyz 31 0.114376 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.420092D-01 MO Center= 1.7D+00, 7.0D-07, 7.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.990927 2 Br fxyz 6 -1.439803 1 Pb s 54 1.364244 1 Pb fxyz 65 -0.741103 2 Br s 5 0.650263 1 Pb s 113 -0.513925 2 Br fxyz 34 0.448402 1 Pb dxx 39 0.363553 1 Pb dzz 37 0.360592 1 Pb dyy 73 -0.357862 2 Br px Vector 73 Occ=0.000000D+00 E= 7.221431D-01 MO Center= -1.5D-01, 1.0D-06, 1.0D-06, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 62.093133 1 Pb s 5 -27.617612 1 Pb s 34 -16.132416 1 Pb dxx 37 -15.854029 1 Pb dyy 39 -15.855947 1 Pb dzz 65 14.338711 2 Br s 64 -4.288085 2 Br s 28 -3.669828 1 Pb dxx 97 -3.622321 2 Br dxx 31 -3.533725 1 Pb dyy Vector 74 Occ=0.000000D+00 E= 7.513065D-01 MO Center= 2.0D+00, -3.0D-05, -3.1D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 26.824976 1 Pb s 65 -18.061862 2 Br s 5 -12.715262 1 Pb s 34 -8.266666 1 Pb dxx 37 -6.863240 1 Pb dyy 39 -6.865451 1 Pb dzz 64 5.686356 2 Br s 73 5.289961 2 Br px 103 4.791966 2 Br dxx 97 4.651295 2 Br dxx Vector 75 Occ=0.000000D+00 E= 7.716385D-01 MO Center= -1.1D+00, 1.1D-04, 1.2D-04, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.890756 1 Pb s 65 -7.850104 2 Br s 5 -4.839003 1 Pb s 16 2.984937 1 Pb px 37 -2.876671 1 Pb dyy 39 -2.870220 1 Pb dzz 64 2.036407 2 Br s 73 -1.984360 2 Br px 53 -1.931845 1 Pb fxyy 55 -1.934074 1 Pb fxzz Vector 76 Occ=0.000000D+00 E= 7.723135D-01 MO Center= 7.1D-01, -6.6D-05, -6.8D-05, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.311640 2 Br pz 74 4.195614 2 Br py 121 -3.356991 2 Br fxxz 120 -3.266661 2 Br fxxy 72 2.275373 2 Br pz 71 2.214142 2 Br py 126 -1.708743 2 Br fyyz 128 -1.706665 2 Br fzzz 125 -1.660676 2 Br fyyy 127 -1.662942 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.749052D-01 MO Center= 9.8D-01, 2.1D-06, 2.2D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.092279 2 Br py 75 -3.982165 2 Br pz 120 -3.403108 2 Br fxxy 121 3.311529 2 Br fxxz 71 2.156047 2 Br py 72 -2.098033 2 Br pz 125 -1.571779 2 Br fyyy 127 -1.570226 2 Br fyzz 126 1.527853 2 Br fyyz 128 1.529530 2 Br fzzz Vector 78 Occ=0.000000D+00 E= 7.840464D-01 MO Center= -1.0D+00, -2.8D-06, -2.8D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.490830 1 Pb dyy 33 -1.490823 1 Pb dzz 37 -0.848439 1 Pb dyy 39 0.848464 1 Pb dzz 25 -0.710005 1 Pb dyy 27 0.710004 1 Pb dzz 122 -0.253649 2 Br fxyy 124 0.253650 2 Br fxzz 106 0.128234 2 Br dyy 108 -0.128239 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.879968D-01 MO Center= -1.0D+00, -9.9D-07, -1.0D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.347242 1 Pb s 32 -2.949696 1 Pb dyz 5 -2.264296 1 Pb s 34 -1.788138 1 Pb dxx 38 1.691988 1 Pb dyz 26 1.400804 1 Pb dyz 37 -1.378224 1 Pb dyy 39 -1.331975 1 Pb dzz 65 0.688978 2 Br s 73 0.549209 2 Br px Vector 80 Occ=0.000000D+00 E= 8.077837D-01 MO Center= 1.6D+00, 3.8D-07, 3.9D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.874771 2 Br py 75 -5.715459 2 Br pz 125 -3.281850 2 Br fyyy 127 -3.271676 2 Br fyzz 126 3.182098 2 Br fyyz 128 3.193133 2 Br fzzz 71 3.112911 2 Br py 72 -3.028495 2 Br pz 80 2.668219 2 Br py 81 -2.595856 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.086102D-01 MO Center= 1.7D+00, -1.2D-05, -1.2D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.945893 2 Br pz 74 5.784678 2 Br py 126 -3.354175 2 Br fyyz 128 -3.344889 2 Br fzzz 125 -3.253935 2 Br fyyy 127 -3.264030 2 Br fyzz 72 3.150150 2 Br pz 71 3.064738 2 Br py 81 2.740552 2 Br pz 80 2.666251 2 Br py Vector 82 Occ=0.000000D+00 E= 8.307990D-01 MO Center= -4.4D-01, -1.8D-07, -1.9D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.536122 2 Br py 75 -3.440702 2 Br pz 29 2.007101 1 Pb dxy 30 -1.952934 1 Pb dxz 71 1.858698 2 Br py 120 -1.845046 2 Br fxxy 125 -1.832309 2 Br fyyy 127 -1.830089 2 Br fyzz 72 -1.808543 2 Br pz 121 1.795251 2 Br fxxz Vector 83 Occ=0.000000D+00 E= 8.354759D-01 MO Center= -3.6D-01, 3.7D-06, 3.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.202207 2 Br pz 74 3.115779 2 Br py 30 1.981192 1 Pb dxz 121 -1.944260 2 Br fxxz 29 1.927723 1 Pb dxy 120 -1.891791 2 Br fxxy 72 1.679658 2 Br pz 71 1.634324 2 Br py 126 -1.584888 2 Br fyyz 128 -1.583450 2 Br fzzz Vector 84 Occ=0.000000D+00 E= 8.889975D-01 MO Center= 1.6D+00, -3.4D-06, -3.5D-06, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.125140 2 Br px 79 7.916029 2 Br px 122 -6.508406 2 Br fxyy 124 -6.509221 2 Br fxzz 6 -5.280430 1 Pb s 70 4.311091 2 Br px 34 4.096736 1 Pb dxx 119 -3.926651 2 Br fxxx 103 -3.895374 2 Br dxx 16 3.583357 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.061291D+00 MO Center= 4.1D-01, -2.1D-06, -2.1D-06, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.758487 1 Pb s 5 -8.236292 1 Pb s 37 -4.491470 1 Pb dyy 39 -4.491697 1 Pb dzz 34 -4.104219 1 Pb dxx 16 3.250693 1 Pb px 73 -2.796508 2 Br px 65 -2.179416 2 Br s 53 -2.036463 1 Pb fxyy 55 -2.036908 1 Pb fxzz Vector 86 Occ=0.000000D+00 E= 1.322479D+00 MO Center= -1.0D+00, -9.9D-07, -1.0D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.096871 1 Pb pz 14 3.986389 1 Pb py 52 -3.385306 1 Pb fxxz 59 -3.371087 1 Pb fzzz 57 -3.346880 1 Pb fyyz 51 -3.294013 1 Pb fxxy 56 -3.280859 1 Pb fyyy 58 -3.254580 1 Pb fyzz 18 2.795526 1 Pb pz 17 2.720136 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.330427D+00 MO Center= -1.0D+00, -1.4D-09, -5.1D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.037112 1 Pb py 15 -3.928243 1 Pb pz 58 -3.401067 1 Pb fyzz 51 -3.383682 1 Pb fxxy 56 -3.379956 1 Pb fyyy 57 3.311133 1 Pb fyyz 52 3.292434 1 Pb fxxz 59 3.288215 1 Pb fzzz 17 2.873460 1 Pb py 18 -2.795973 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389913D+00 MO Center= 8.4D-01, -1.9D-06, -1.9D-06, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 44.983045 2 Br s 64 -13.449915 2 Br s 97 -13.218264 2 Br dxx 100 -13.192557 2 Br dyy 102 -13.192484 2 Br dzz 6 12.670050 1 Pb s 103 -5.985238 2 Br dxx 106 -5.671502 2 Br dyy 108 -5.671380 2 Br dzz 5 -4.527101 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.421097D+00 MO Center= 7.8D-01, -1.6D-06, -1.6D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 41.088287 2 Br s 6 14.008781 1 Pb s 64 -12.442369 2 Br s 97 -12.149881 2 Br dxx 100 -11.799072 2 Br dyy 102 -11.799107 2 Br dzz 103 -5.879625 2 Br dxx 106 -5.638127 2 Br dyy 108 -5.638162 2 Br dzz 66 4.676589 2 Br s Vector 90 Occ=0.000000D+00 E= 1.799240D+00 MO Center= 9.9D-01, 2.0D-06, 2.1D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 -1.282766 2 Br fxxy 92 1.255190 2 Br dxy 111 1.248181 2 Br fxxz 93 -1.221347 2 Br dxz 98 -1.210958 2 Br dxy 99 1.178308 2 Br dxz 41 -1.092717 1 Pb fxxy 42 1.063255 1 Pb fxxz 120 0.707993 2 Br fxxy 121 -0.688903 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.803567D+00 MO Center= 7.8D-01, -1.3D-06, -1.3D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.469685 1 Pb s 113 -4.139343 2 Br fxyz 44 2.670296 1 Pb fxyz 123 2.557868 2 Br fxyz 5 -2.220578 1 Pb s 65 -2.132021 2 Br s 34 -1.678548 1 Pb dxx 37 -1.588004 1 Pb dyy 39 -1.586518 1 Pb dzz 54 -1.338738 1 Pb fxyz Vector 92 Occ=0.000000D+00 E= 1.804195D+00 MO Center= 8.1D-01, -5.0D-07, -5.1D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.093003 2 Br fxyy 114 -2.093448 2 Br fxzz 43 -1.328332 1 Pb fxyy 45 1.328184 1 Pb fxzz 122 -1.295096 2 Br fxyy 124 1.294699 2 Br fxzz 53 0.665475 1 Pb fxyy 55 -0.665108 1 Pb fxzz 94 -0.267985 2 Br dyy 96 0.268071 2 Br dzz Vector 93 Occ=0.000000D+00 E= 1.804961D+00 MO Center= 1.1D+00, 5.2D-06, 5.3D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.322795 2 Br dxz 92 1.287128 2 Br dxy 99 -1.276780 2 Br dxz 111 -1.276446 2 Br fxxz 98 -1.242354 2 Br dxy 110 -1.242028 2 Br fxxy 42 -1.035318 1 Pb fxxz 41 -1.007402 1 Pb fxxy 121 0.694769 2 Br fxxz 120 0.676037 2 Br fxxy Vector 94 Occ=0.000000D+00 E= 1.816272D+00 MO Center= 2.0D+00, -4.4D-06, -4.5D-06, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.160212 1 Pb s 95 -2.682564 2 Br dyz 101 2.567642 2 Br dyz 5 -1.068962 1 Pb s 65 -1.071402 2 Br s 107 -1.025639 2 Br dyz 44 0.826395 1 Pb fxyz 34 -0.806824 1 Pb dxx 89 0.782066 2 Br dyz 37 -0.774832 1 Pb dyy Vector 95 Occ=0.000000D+00 E= 1.816312D+00 MO Center= 2.0D+00, -3.8D-06, -3.9D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.338691 2 Br dyy 96 -1.338302 2 Br dzz 100 -1.278884 2 Br dyy 102 1.283075 2 Br dzz 106 0.512320 2 Br dyy 108 -0.510450 2 Br dzz 43 -0.436361 1 Pb fxyy 45 0.435822 1 Pb fxzz 88 -0.390198 2 Br dyy 90 0.390261 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.847219D+00 MO Center= 2.2D-01, 3.9D-07, 4.0D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 1.606330 2 Br fyzz 48 1.477011 1 Pb fyzz 116 1.471522 2 Br fyyz 47 1.350628 1 Pb fyyz 127 -1.046806 2 Br fyzz 126 -0.960050 2 Br fyyz 58 -0.872000 1 Pb fyzz 57 -0.803956 1 Pb fyyz 115 -0.527340 2 Br fyyy 46 -0.513096 1 Pb fyyy Vector 97 Occ=0.000000D+00 E= 1.847232D+00 MO Center= 2.2D-01, 4.8D-07, 5.0D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.597925 2 Br fyyz 47 1.509106 1 Pb fyyz 117 -1.462714 2 Br fyzz 48 -1.383858 1 Pb fyzz 126 -1.021303 2 Br fyyz 127 0.933599 2 Br fyzz 57 -0.775537 1 Pb fyyz 58 0.704265 1 Pb fyzz 118 -0.537406 2 Br fzzz 115 0.492594 2 Br fyyy Vector 98 Occ=0.000000D+00 E= 1.849757D+00 MO Center= 6.2D-01, -1.1D-06, -1.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 55.144550 1 Pb s 5 -19.043249 1 Pb s 65 -16.639149 2 Br s 34 -14.159549 1 Pb dxx 37 -13.526946 1 Pb dyy 39 -13.527993 1 Pb dzz 73 7.542247 2 Br px 4 -5.496043 1 Pb s 31 -5.457333 1 Pb dyy 33 -5.456852 1 Pb dzz Vector 99 Occ=0.000000D+00 E= 1.864023D+00 MO Center= 8.3D-01, 8.7D-07, 9.0D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 1.962612 2 Br fyzz 116 1.837502 2 Br fyyz 127 -1.273797 2 Br fyzz 48 -1.191593 1 Pb fyzz 126 -1.190872 2 Br fyyz 47 -1.113759 1 Pb fyyz 58 0.724115 1 Pb fyzz 57 0.679912 1 Pb fyyz 115 -0.637680 2 Br fyyy 118 -0.595932 2 Br fzzz Vector 100 Occ=0.000000D+00 E= 1.864032D+00 MO Center= 8.3D-01, 8.0D-07, 8.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.935903 2 Br fyyz 117 -1.810593 2 Br fyzz 126 -1.308196 2 Br fyyz 47 -1.230691 1 Pb fyyz 127 1.225730 2 Br fyzz 48 1.153263 1 Pb fyzz 57 0.660407 1 Pb fyyz 118 -0.663046 2 Br fzzz 115 0.621616 2 Br fyyy 58 -0.615446 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.881490D+00 MO Center= 1.8D+00, -8.0D-08, -8.3D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.558386 2 Br dxy 92 1.518605 2 Br dxy 99 1.516375 2 Br dxz 93 -1.477666 2 Br dxz 74 1.452445 2 Br py 75 -1.413295 2 Br pz 120 -1.390810 2 Br fxxy 121 1.353317 2 Br fxxz 110 0.987348 2 Br fxxy 111 -0.960728 2 Br fxxz Vector 102 Occ=0.000000D+00 E= 1.884677D+00 MO Center= 1.8D+00, 1.3D-06, 1.4D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.502504 2 Br dxz 93 1.458400 2 Br dxz 98 -1.461995 2 Br dxy 121 -1.439079 2 Br fxxz 92 1.419081 2 Br dxy 120 -1.400280 2 Br fxxy 75 1.352002 2 Br pz 74 1.315547 2 Br py 111 1.126152 2 Br fxxz 110 1.095792 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.901488D+00 MO Center= 3.4D-01, 1.5D-06, 1.5D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.882211 2 Br fxyy 114 -1.882090 2 Br fxzz 43 1.622082 1 Pb fxyy 45 -1.622079 1 Pb fxzz 122 -1.367849 2 Br fxyy 124 1.367990 2 Br fxzz 53 -1.028556 1 Pb fxyy 55 1.028413 1 Pb fxzz 100 -0.169766 2 Br dyy 102 0.169389 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.901810D+00 MO Center= 3.3D-01, 1.5D-06, 1.6D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.336458 1 Pb s 113 -3.726929 2 Br fxyz 44 -3.241873 1 Pb fxyz 5 -2.835504 1 Pb s 123 2.710016 2 Br fxyz 54 2.052430 1 Pb fxyz 34 -2.034932 1 Pb dxx 37 -2.038540 1 Pb dyy 39 -2.034353 1 Pb dzz 65 -1.859319 2 Br s Vector 105 Occ=0.000000D+00 E= 1.961465D+00 MO Center= -2.2D-01, -1.5D-06, -1.6D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 99.624001 1 Pb s 5 -32.502977 1 Pb s 37 -24.087960 1 Pb dyy 39 -24.088815 1 Pb dzz 34 -23.150919 1 Pb dxx 65 -10.622827 2 Br s 4 -10.247045 1 Pb s 28 -10.286269 1 Pb dxx 31 -10.134540 1 Pb dyy 33 -10.134095 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.014545D+00 MO Center= 3.3D-01, -3.1D-07, -3.1D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.924906 2 Br fxxy 121 -1.872994 2 Br fxxz 110 -1.641253 2 Br fxxy 111 1.596997 2 Br fxxz 41 1.484598 1 Pb fxxy 42 -1.444563 1 Pb fxxz 51 -1.186035 1 Pb fxxy 52 1.154051 1 Pb fxxz 74 -0.894978 2 Br py 75 0.870833 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.021444D+00 MO Center= 2.2D-01, 5.6D-07, 5.7D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.909115 2 Br fxxz 120 1.857635 2 Br fxxy 42 1.534379 1 Pb fxxz 111 -1.533300 2 Br fxxz 41 1.493002 1 Pb fxxy 110 -1.491949 2 Br fxxy 52 -1.203650 1 Pb fxxz 51 -1.171192 1 Pb fxxy 75 -1.007787 2 Br pz 74 -0.980620 2 Br py Vector 108 Occ=0.000000D+00 E= 2.043262D+00 MO Center= 1.7D+00, 1.0D-06, 1.0D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.001626 1 Pb s 5 -7.990099 1 Pb s 34 -6.576593 1 Pb dxx 37 -6.066886 1 Pb dyy 39 -6.067015 1 Pb dzz 65 -3.679395 2 Br s 28 -2.921439 1 Pb dxx 4 -2.902615 1 Pb s 122 2.885747 2 Br fxyy 124 2.885746 2 Br fxzz Vector 109 Occ=0.000000D+00 E= 2.135331D+00 MO Center= 2.1D+00, 3.7D-08, 3.7D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.435946 2 Br py 75 -18.907767 2 Br pz 71 11.120415 2 Br py 72 -10.818213 2 Br pz 77 -6.458638 2 Br py 78 6.283122 2 Br pz 125 -6.203708 2 Br fyyy 127 -6.201687 2 Br fyzz 126 6.032967 2 Br fyyz 128 6.035182 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.135949D+00 MO Center= 2.1D+00, 1.7D-06, 1.8D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.430188 2 Br pz 74 18.902157 2 Br py 72 11.117330 2 Br pz 71 10.815207 2 Br py 78 -6.456912 2 Br pz 77 -6.281440 2 Br py 126 -6.202416 2 Br fyyz 128 -6.200139 2 Br fzzz 125 -6.031585 2 Br fyyy 127 -6.034039 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.203363D+00 MO Center= 6.7D-01, -1.8D-07, -1.8D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 19.024581 2 Br px 70 10.905200 2 Br px 122 -7.508877 2 Br fxyy 124 -7.509485 2 Br fxzz 76 -6.517640 2 Br px 109 -5.988086 2 Br fxxx 79 5.834946 2 Br px 6 5.803850 1 Pb s 119 -5.672487 2 Br fxxx 112 -4.808835 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.243056D+00 MO Center= 1.4D+00, -9.4D-07, -9.7D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 20.752236 2 Br px 6 -14.147312 1 Pb s 65 13.542752 2 Br s 70 11.816307 2 Br px 119 -7.724028 2 Br fxxx 76 -6.760243 2 Br px 112 -6.430188 2 Br fxyy 114 -6.430448 2 Br fxzz 5 5.888706 1 Pb s 122 -5.772170 2 Br fxyy Vector 113 Occ=0.000000D+00 E= 3.873126D+00 MO Center= -1.0D+00, -3.5D-08, -3.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.991558 1 Pb pz 14 5.829421 1 Pb py 52 -3.206409 1 Pb fxxz 57 -3.203989 1 Pb fyyz 59 -3.214546 1 Pb fzzz 51 -3.119640 1 Pb fxxy 56 -3.127853 1 Pb fyyy 58 -3.116392 1 Pb fyzz 42 -2.483541 1 Pb fxxz 47 -2.492702 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.875894D+00 MO Center= -1.0D+00, 3.7D-09, 4.9D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.031352 1 Pb py 15 -5.868145 1 Pb pz 58 -3.254963 1 Pb fyzz 51 -3.232763 1 Pb fxxy 56 -3.243715 1 Pb fyyy 57 3.167836 1 Pb fyyz 52 3.145286 1 Pb fxxz 59 3.155625 1 Pb fzzz 41 -2.496603 1 Pb fxxy 46 -2.493601 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938120D+00 MO Center= -9.3D-01, -1.5D-07, -1.6D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.750786 1 Pb px 73 -5.857033 2 Br px 6 -5.068073 1 Pb s 50 -4.980055 1 Pb fxxx 53 -4.956443 1 Pb fxyy 55 -4.956056 1 Pb fxzz 43 -3.593187 1 Pb fxyy 45 -3.593554 1 Pb fxzz 40 -3.555717 1 Pb fxxx 16 3.363577 1 Pb px Vector 116 Occ=0.000000D+00 E= 4.247225D+00 MO Center= 1.7D+00, 2.1D-05, 2.2D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.470580 2 Br px 70 16.821267 2 Br px 109 -11.389133 2 Br fxxx 112 -11.340330 2 Br fxyy 114 -11.340345 2 Br fxzz 122 -8.030810 2 Br fxyy 124 -8.030784 2 Br fxzz 119 -7.903874 2 Br fxxx 76 -7.296886 2 Br px 65 6.067205 2 Br s Vector 117 Occ=0.000000D+00 E= 4.286217D+00 MO Center= 2.1D+00, 4.7D-08, 2.2D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.334829 2 Br py 75 -26.604344 2 Br pz 71 14.597779 2 Br py 72 -14.207674 2 Br pz 110 -9.887901 2 Br fxxy 115 -9.913144 2 Br fyyy 117 -9.912870 2 Br fyzz 111 9.623660 2 Br fxxz 116 9.647944 2 Br fyyz 118 9.648235 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.287283D+00 MO Center= 2.1D+00, -5.3D-05, -5.5D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.329725 2 Br pz 74 26.599379 2 Br py 72 14.594942 2 Br pz 71 14.204914 2 Br py 111 -9.886809 2 Br fxxz 116 -9.911743 2 Br fyyz 118 -9.911582 2 Br fzzz 110 -9.622599 2 Br fxxy 115 -9.646704 2 Br fyyy 117 -9.646884 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.319296D+00 MO Center= 2.3D+00, 3.2D-05, 3.3D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.005578 2 Br px 70 13.420473 2 Br px 109 -8.857767 2 Br fxxx 112 -8.881877 2 Br fxyy 114 -8.881877 2 Br fxzz 119 -6.735723 2 Br fxxx 122 -6.590944 2 Br fxyy 124 -6.590942 2 Br fxzz 76 -5.984469 2 Br px 62 -5.596286 2 Br s Vector 120 Occ=0.000000D+00 E= 4.931695D+00 MO Center= -9.4D-01, 1.2D-08, 1.3D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.003447 1 Pb s 4 -29.348105 1 Pb s 37 -19.665862 1 Pb dyy 39 -19.666162 1 Pb dzz 34 -19.186428 1 Pb dxx 5 -16.962558 1 Pb s 3 13.317893 1 Pb s 28 -11.310826 1 Pb dxx 31 -11.214120 1 Pb dyy 33 -11.213781 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.051887D+00 MO Center= 2.0D+00, -2.7D-08, -2.7D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.388117 2 Br s 65 41.136760 2 Br s 62 35.990863 2 Br s 64 -20.630756 2 Br s 97 -18.464236 2 Br dxx 100 -18.314412 2 Br dyy 102 -18.314396 2 Br dzz 94 -13.303532 2 Br dyy 96 -13.303540 2 Br dzz 91 -13.228507 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514168D+01 MO Center= -1.0D+00, 1.2D-08, 1.2D-08, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.489845 1 Pb s 6 -37.527897 1 Pb s 5 29.464607 1 Pb s 3 -19.075447 1 Pb s 22 -16.208794 1 Pb dxx 25 -16.195517 1 Pb dyy 27 -16.195504 1 Pb dzz 37 8.969456 1 Pb dyy 39 8.969489 1 Pb dzz 34 8.741746 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901381D+01 MO Center= -1.0D+00, 1.4D-10, -1.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176324 1 Pb py 15 -1.144605 1 Pb pz 8 -1.030994 1 Pb py 9 1.003194 1 Pb pz 41 -0.705017 1 Pb fxxy 46 -0.704229 1 Pb fyyy 48 -0.704136 1 Pb fyzz 42 0.686007 1 Pb fxxz 47 0.685141 1 Pb fyyz 49 0.685243 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901902D+01 MO Center= -1.0D+00, 9.8D-09, 1.0D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.175237 1 Pb pz 14 1.143547 1 Pb py 9 -1.031007 1 Pb pz 8 -1.003206 1 Pb py 42 -0.704702 1 Pb fxxz 47 -0.704015 1 Pb fyyz 49 -0.703925 1 Pb fzzz 41 -0.685700 1 Pb fxxy 46 -0.684941 1 Pb fyyy 48 -0.685039 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904254D+01 MO Center= -1.0D+00, 3.6D-10, 3.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.725500 1 Pb px 6 -1.459986 1 Pb s 7 -1.439765 1 Pb px 40 -1.013894 1 Pb fxxx 43 -1.014208 1 Pb fxyy 45 -1.014212 1 Pb fxzz 50 -0.934619 1 Pb fxxx 53 -0.934690 1 Pb fxyy 55 -0.934686 1 Pb fxzz 10 0.926158 1 Pb px Vector 126 Occ=0.000000D+00 E= 5.677236D+01 MO Center= -1.0D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.941848 1 Pb s 5 25.695588 1 Pb s 6 -14.753479 1 Pb s 22 -14.755547 1 Pb dxx 25 -14.750983 1 Pb dyy 27 -14.750981 1 Pb dzz 2 -14.155088 1 Pb s 3 -10.647141 1 Pb s 1 6.411483 1 Pb s 37 3.522310 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849784D+01 MO Center= 2.1D+00, 2.8D-11, 2.8D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.599832 2 Br s 85 -15.975053 2 Br dxx 88 -15.973858 2 Br dyy 90 -15.973858 2 Br dzz 61 15.317493 2 Br s 64 13.078443 2 Br s 63 5.285741 2 Br s 91 -4.105324 2 Br dxx 94 -4.112545 2 Br dyy 96 -4.112545 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323965D+02 MO Center= -1.0D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.222138 1 Pb s 5 11.050922 1 Pb s 2 -7.501886 1 Pb s 22 -6.376979 1 Pb dxx 25 -6.375459 1 Pb dyy 27 -6.375459 1 Pb dzz 6 -5.180171 1 Pb s 1 4.917639 1 Pb s 3 -4.042461 1 Pb s 37 1.236124 1 Pb dyy Line search: step= 1.00 grad=-4.4D-04 hess= 1.2D-04 energy= -2766.675538 mode=downhill new step= 1.76 predicted energy= -2766.675610 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -1.05105735 0.00000000 0.00000000 2 Br 35.0000 2.08491675 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 484.2956796229 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -24.9720036330 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6755700118 3.41D-02 2.33D-02 269.6 2 -2766.6756276263 1.46D-03 3.97D-04 277.1 3 -2766.6756282966 3.46D-04 7.67D-05 285.8 Total DFT energy = -2766.675628296558 One electron energy = -4164.893839485725 Coulomb energy = 1375.327535255718 Exchange-Corr. energy = -107.042311282446 Nuclear repulsion energy = 129.932987215896 Numeric. integr. density = 55.999999763531 Total iterative time = 18.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856408D+02 MO Center= 2.1D+00, -3.0D-12, -3.1D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025637 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359576D+01 MO Center= 2.1D+00, -3.6D-09, -3.7D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097351 2 Br s 65 -0.050598 2 Br s 85 0.049176 2 Br dxx 88 0.049057 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047545 2 Br s 64 -0.031448 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742396D+01 MO Center= 2.1D+00, 6.3D-10, 6.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000512 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741670D+01 MO Center= 2.1D+00, -1.0D-10, -1.1D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716984 2 Br py 69 -0.697668 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741666D+01 MO Center= 2.1D+00, 2.7D-09, 2.7D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716984 2 Br pz 68 0.697667 2 Br py Vector 6 Occ=1.000000D+00 E=-9.252148D+00 MO Center= 2.1D+00, -6.2D-08, -6.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941026 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.084911D+00 MO Center= 2.1D+00, -9.0D-09, -9.3D-09, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024856 2 Br px 73 0.095087 2 Br px 112 -0.035964 2 Br fxyy 114 -0.035965 2 Br fxzz 109 -0.033426 2 Br fxxx 119 -0.026687 2 Br fxxx 76 0.026340 2 Br px Vector 8 Occ=1.000000D+00 E=-7.063048D+00 MO Center= 2.1D+00, -2.0D-08, -2.0D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726986 2 Br py 72 -0.707398 2 Br pz 74 0.052907 2 Br py 75 -0.051482 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.062799D+00 MO Center= 2.1D+00, 2.3D-08, 2.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727129 2 Br pz 71 0.707538 2 Br py 75 0.053146 2 Br pz 74 0.051714 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969518D+00 MO Center= -1.1D+00, 6.5D-09, 6.4D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004129 1 Pb s 2 0.962116 1 Pb s 4 -0.409076 1 Pb s 1 -0.295716 1 Pb s 6 -0.180682 1 Pb s 5 -0.048417 1 Pb s 37 0.043728 1 Pb dyy 39 0.043741 1 Pb dzz 34 0.042649 1 Pb dxx 28 0.040810 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770283D+00 MO Center= -1.1D+00, -4.5D-09, -3.9D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801670 1 Pb py 12 -0.780066 1 Pb pz 8 -0.201251 1 Pb py 9 0.195827 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770111D+00 MO Center= -1.1D+00, -4.3D-10, -6.2D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118312 1 Pb px 7 -0.280826 1 Pb px 13 0.034436 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758125D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802664 1 Pb pz 11 0.781033 1 Pb py 9 -0.201685 1 Pb pz 8 -0.196250 1 Pb py 15 0.030638 1 Pb pz 14 0.029812 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.114209D+00 MO Center= 2.1D+00, 2.8D-09, 2.9D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969135 2 Br dxx 88 -0.484712 2 Br dyy 90 -0.484366 2 Br dzz 91 0.078087 2 Br dxx 94 -0.039720 2 Br dyy 96 -0.039695 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.108690D+00 MO Center= 2.1D+00, -1.6D-09, -1.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203621 2 Br dxy 87 -1.171189 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093298 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.108399D+00 MO Center= 2.1D+00, 1.3D-08, 1.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203619 2 Br dxz 86 1.171186 2 Br dxy 93 0.095901 2 Br dxz 92 0.093317 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.091778D+00 MO Center= 2.1D+00, 1.2D-08, 1.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045348 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.091776D+00 MO Center= 2.1D+00, 1.2D-08, 1.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680471 2 Br dyz 95 0.128943 2 Br dyz 90 0.026308 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217720D+00 MO Center= -1.0D+00, 1.3D-08, 1.4D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799955 1 Pb dxx 26 0.748701 1 Pb dyz 25 -0.409242 1 Pb dyy 27 -0.388786 1 Pb dzz 28 0.130645 1 Pb dxx 32 0.121630 1 Pb dyz 31 -0.069699 1 Pb dyy 33 -0.066376 1 Pb dzz 6 0.030386 1 Pb s 63 0.029310 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217033D+00 MO Center= -1.1D+00, 7.9D-09, 8.1D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130053 1 Pb dxy 24 -1.099600 1 Pb dxz 29 0.185185 1 Pb dxy 30 -0.180195 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209162D+00 MO Center= -1.1D+00, 6.3D-08, 6.9D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120952 1 Pb dxz 23 1.090745 1 Pb dxy 30 0.198117 1 Pb dxz 29 0.192778 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209103D+00 MO Center= -1.1D+00, 1.6D-08, 1.2D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782464 1 Pb dyy 27 -0.782464 1 Pb dzz 31 0.136745 1 Pb dyy 33 -0.136746 1 Pb dzz 26 0.042755 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.205993D+00 MO Center= -1.0D+00, 8.9D-09, 9.1D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.377204 1 Pb dyz 22 -0.418680 1 Pb dxx 27 0.241259 1 Pb dzz 32 0.240500 1 Pb dyz 25 0.203633 1 Pb dyy 6 -0.082462 1 Pb s 28 -0.067792 1 Pb dxx 33 0.050002 1 Pb dzz 5 0.045881 1 Pb s 31 0.043431 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.069866D+00 MO Center= 2.0D+00, -5.4D-07, -5.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583671 2 Br s 64 0.357518 2 Br s 6 0.136041 1 Pb s 97 0.103266 2 Br dxx 100 0.073456 2 Br dyy 102 0.073432 2 Br dzz 22 -0.055426 1 Pb dxx 91 0.048450 2 Br dxx 62 -0.047454 2 Br s 103 0.038381 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.016119D-01 MO Center= -9.2D-01, 6.5D-07, 6.7D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027949 1 Pb s 3 -0.685423 1 Pb s 5 0.610371 1 Pb s 2 0.442477 1 Pb s 4 -0.337300 1 Pb s 37 -0.163706 1 Pb dyy 39 -0.163131 1 Pb dzz 34 -0.159184 1 Pb dxx 1 -0.122068 1 Pb s 63 -0.058996 2 Br s Vector 26 Occ=1.000000D+00 E=-6.179152D-01 MO Center= 1.7D+00, -1.3D-06, -1.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.437235 2 Br px 76 0.339677 2 Br px 5 0.237426 1 Pb s 79 0.184554 2 Br px 3 -0.162918 1 Pb s 2 0.105324 1 Pb s 6 0.103056 1 Pb s 10 0.095716 1 Pb px 119 0.086610 2 Br fxxx 4 -0.085279 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.673229D-01 MO Center= 2.0D+00, 1.1D-06, 1.2D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304164 2 Br pz 74 0.295961 2 Br py 78 0.254146 2 Br pz 77 0.247292 2 Br py 81 0.160213 2 Br pz 80 0.155892 2 Br py 121 0.077654 2 Br fxxz 120 0.075560 2 Br fxxy 72 -0.070073 2 Br pz 71 -0.068183 2 Br py Vector 28 Occ=1.000000D+00 E=-5.669109D-01 MO Center= 2.0D+00, -1.7D-07, -1.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307496 2 Br py 75 -0.299203 2 Br pz 77 0.253311 2 Br py 78 -0.246480 2 Br pz 80 0.165424 2 Br py 81 -0.160963 2 Br pz 120 0.078441 2 Br fxxy 121 -0.076326 2 Br fxxz 71 -0.068750 2 Br py 72 0.066896 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.376126D-01 MO Center= -9.8D-01, 5.6D-07, 5.8D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432020 1 Pb pz 17 0.420386 1 Pb py 12 -0.336815 1 Pb pz 11 -0.327738 1 Pb py 15 0.236278 1 Pb pz 14 0.229910 1 Pb py 21 0.092842 1 Pb pz 20 0.090338 1 Pb py 9 0.071489 1 Pb pz 75 -0.071445 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.906592D-01 MO Center= -9.9D-01, 5.9D-07, 6.1D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369597 1 Pb py 18 -0.359625 1 Pb pz 11 -0.302122 1 Pb py 12 0.293980 1 Pb pz 20 0.184740 1 Pb py 21 -0.179768 1 Pb pz 14 0.172988 1 Pb py 15 -0.168326 1 Pb pz 74 -0.075173 2 Br py 75 0.073151 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.661332D-01 MO Center= -9.7D-01, 1.8D-06, 1.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543672 1 Pb px 10 -0.424801 1 Pb px 19 0.324001 1 Pb px 13 0.248317 1 Pb px 73 0.245688 2 Br px 6 0.214792 1 Pb s 79 0.142264 2 Br px 64 -0.113945 2 Br s 76 0.101535 2 Br px 53 0.098604 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.158647D-01 MO Center= -1.9D-01, -2.6D-06, -3.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.667615 2 Br s 6 2.488743 1 Pb s 5 -1.612464 1 Pb s 19 -1.043874 1 Pb px 34 -0.921849 1 Pb dxx 106 -0.828829 2 Br dyy 108 -0.829570 2 Br dzz 82 -0.800708 2 Br px 65 0.783576 2 Br s 37 -0.747320 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.984343D-02 MO Center= 2.2D+00, -5.9D-05, -7.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.566716 1 Pb s 82 -1.150547 2 Br px 19 -1.005255 1 Pb px 5 -0.935093 1 Pb s 66 -0.832940 2 Br s 16 0.713831 1 Pb px 34 -0.670212 1 Pb dxx 37 -0.468992 1 Pb dyy 39 -0.469656 1 Pb dzz 103 0.425498 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.240898D-02 MO Center= 1.6D+00, -8.6D-06, 7.2D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.884126 2 Br py 84 -0.861165 2 Br pz 80 -0.638752 2 Br py 81 0.622184 2 Br pz 17 -0.529538 1 Pb py 18 0.515636 1 Pb pz 74 -0.514788 2 Br py 75 0.501495 2 Br pz 20 0.310607 1 Pb py 21 -0.302407 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.746965D-02 MO Center= 2.0D+00, 7.5D-05, 7.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.980849 2 Br pz 83 0.955239 2 Br py 81 -0.672150 2 Br pz 80 -0.654579 2 Br py 75 -0.577480 2 Br pz 74 -0.562330 2 Br py 18 -0.293742 1 Pb pz 128 0.287922 2 Br fzzz 17 -0.286210 1 Pb py 126 0.286723 2 Br fyyz Vector 36 Occ=0.000000D+00 E=-5.782016D-02 MO Center= -1.7D-01, -1.6D-05, -1.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.520010 1 Pb px 16 -1.133929 1 Pb px 79 0.914360 2 Br px 82 -0.785223 2 Br px 65 0.732045 2 Br s 73 0.536369 2 Br px 103 -0.514869 2 Br dxx 6 -0.481133 1 Pb s 122 -0.399089 2 Br fxyy 124 -0.399157 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.652239D-02 MO Center= -1.0D+00, -6.0D-07, 9.0D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.242960 1 Pb py 21 -1.209780 1 Pb pz 17 -1.114114 1 Pb py 18 1.084386 1 Pb pz 83 -0.562027 2 Br py 84 0.547050 2 Br pz 35 -0.373640 1 Pb dxy 36 0.363634 1 Pb dxz 104 0.293397 2 Br dxy 105 -0.285550 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.216198D-02 MO Center= -1.3D+00, 2.3D-06, 2.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.165405 1 Pb pz 20 1.134242 1 Pb py 18 -1.057318 1 Pb pz 17 -1.029027 1 Pb py 36 -0.481938 1 Pb dxz 35 -0.469094 1 Pb dxy 105 0.353243 2 Br dxz 104 0.343825 2 Br dxy 84 -0.329943 2 Br pz 83 -0.321088 2 Br py Vector 39 Occ=0.000000D+00 E=-1.223923D-02 MO Center= 9.9D-01, 2.9D-06, 4.6D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.636516 1 Pb dxy 36 0.619993 1 Pb dxz 17 0.603947 1 Pb py 104 0.605591 2 Br dxy 18 -0.588342 1 Pb pz 105 -0.589835 2 Br dxz 20 -0.559669 1 Pb py 21 0.545263 1 Pb pz 83 0.416044 2 Br py 84 -0.405271 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.117836D-02 MO Center= 8.8D-01, 2.0D-05, 2.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.759415 1 Pb pz 18 0.744612 1 Pb pz 20 -0.739586 1 Pb py 17 0.725216 1 Pb py 36 -0.585168 1 Pb dxz 35 -0.570003 1 Pb dxy 105 0.544061 2 Br dxz 104 0.529996 2 Br dxy 84 0.455500 2 Br pz 83 0.443658 2 Br py Vector 41 Occ=0.000000D+00 E=-4.818769D-04 MO Center= 2.1D-02, -9.6D-06, -9.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.454799 1 Pb dyz 107 0.872141 2 Br dyz 6 0.694880 1 Pb s 26 -0.342476 1 Pb dyz 5 -0.283422 1 Pb s 34 -0.205591 1 Pb dxx 32 -0.171567 1 Pb dyz 123 -0.152064 2 Br fxyz 37 -0.149425 1 Pb dyy 95 0.116896 2 Br dyz Vector 42 Occ=0.000000D+00 E= 1.905403D-04 MO Center= 2.1D-02, -3.8D-06, -4.2D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.722097 1 Pb dyy 39 -0.722223 1 Pb dzz 106 0.436409 2 Br dyy 108 -0.436415 2 Br dzz 25 -0.178199 1 Pb dyy 27 0.178201 1 Pb dzz 122 -0.076885 2 Br fxyy 124 0.076882 2 Br fxzz 31 -0.074767 1 Pb dyy 33 0.074708 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.931606D-02 MO Center= 6.8D-02, 1.8D-07, 1.2D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.034490 1 Pb s 65 -2.226071 2 Br s 37 -1.798674 1 Pb dyy 39 -1.795284 1 Pb dzz 5 -1.451841 1 Pb s 106 0.813034 2 Br dyy 108 0.812351 2 Br dzz 100 0.584065 2 Br dyy 102 0.584137 2 Br dzz 66 -0.566224 2 Br s Vector 44 Occ=0.000000D+00 E= 6.174769D-02 MO Center= 9.7D-01, 1.9D-06, 1.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.373281 2 Br dyz 38 -1.219259 1 Pb dyz 26 0.263440 1 Pb dyz 66 0.212225 2 Br s 95 0.180651 2 Br dyz 54 0.155542 1 Pb fxyz 89 -0.150491 2 Br dyz 79 0.132216 2 Br px 32 0.129503 1 Pb dyz 103 -0.121831 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182626D-02 MO Center= 9.7D-01, 8.7D-07, 1.3D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.686617 2 Br dyy 108 -0.686533 2 Br dzz 37 -0.605923 1 Pb dyy 39 0.606164 1 Pb dzz 25 0.137931 1 Pb dyy 27 -0.137941 1 Pb dzz 94 0.090365 2 Br dyy 96 -0.090360 2 Br dzz 53 0.079871 1 Pb fxyy 55 -0.079875 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 9.091462D-02 MO Center= 6.5D-01, -2.2D-06, -2.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.932064 1 Pb s 34 -2.035118 1 Pb dxx 5 -1.567269 1 Pb s 37 -1.190460 1 Pb dyy 39 -1.190820 1 Pb dzz 16 1.168501 1 Pb px 19 -1.106488 1 Pb px 66 1.067086 2 Br s 103 -1.020236 2 Br dxx 65 0.851354 2 Br s Vector 47 Occ=0.000000D+00 E= 1.085098D-01 MO Center= 8.9D-01, 3.4D-06, 3.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.409488 1 Pb s 66 5.540231 2 Br s 5 -4.162913 1 Pb s 37 -3.404829 1 Pb dyy 39 -3.403223 1 Pb dzz 65 3.162634 2 Br s 34 -3.104751 1 Pb dxx 106 -2.363345 2 Br dyy 108 -2.364404 2 Br dzz 103 -1.748117 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.353117D-01 MO Center= 4.9D-01, -7.7D-07, -2.5D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.381425 1 Pb dxy 36 -1.368078 1 Pb dxz 104 1.104302 2 Br dxy 105 -1.094262 2 Br dxz 83 -0.511226 2 Br py 84 0.507269 2 Br pz 20 0.472760 1 Pb py 21 -0.468995 1 Pb pz 74 0.451837 2 Br py 75 -0.449549 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.353379D-01 MO Center= 6.1D-01, -2.3D-06, -2.3D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.327919 1 Pb dxz 35 1.316970 1 Pb dxy 105 1.096709 2 Br dxz 104 1.087011 2 Br dxy 75 0.548990 2 Br pz 84 -0.546240 2 Br pz 74 0.542297 2 Br py 83 -0.540711 2 Br py 21 0.499783 1 Pb pz 20 0.494826 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.578676D-01 MO Center= 2.2D+00, -6.3D-06, -6.4D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.496111 1 Pb s 34 -3.037400 1 Pb dxx 65 -2.952386 2 Br s 5 -2.620498 1 Pb s 73 2.270388 2 Br px 79 1.883265 2 Br px 103 1.868727 2 Br dxx 37 -1.807021 1 Pb dyy 39 -1.806936 1 Pb dzz 66 -1.802802 2 Br s Vector 51 Occ=0.000000D+00 E= 1.847952D-01 MO Center= 1.8D+00, 9.0D-08, -5.9D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879320 2 Br py 81 -2.803336 2 Br pz 74 2.299530 2 Br py 75 -2.238859 2 Br pz 125 -1.578981 2 Br fyyy 127 -1.574292 2 Br fyzz 120 -1.541417 2 Br fxxy 126 1.532361 2 Br fyyz 128 1.537446 2 Br fzzz 121 1.500747 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.882926D-01 MO Center= 1.8D+00, 5.2D-06, 5.3D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.848235 2 Br pz 80 2.773120 2 Br py 75 2.256953 2 Br pz 74 2.197417 2 Br py 126 -1.557119 2 Br fyyz 128 -1.552827 2 Br fzzz 121 -1.520401 2 Br fxxz 125 -1.511750 2 Br fyyy 127 -1.516409 2 Br fyzz 120 -1.480296 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.832285D-01 MO Center= -3.7D-02, -2.5D-06, -2.6D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.629839 1 Pb s 79 -5.475649 2 Br px 34 -5.109595 1 Pb dxx 5 -4.214203 1 Pb s 37 -2.806837 1 Pb dyy 39 -2.806941 1 Pb dzz 103 2.534751 2 Br dxx 73 -2.015981 2 Br px 122 1.960338 2 Br fxyy 124 1.960790 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.404941D-01 MO Center= 5.5D-02, -1.4D-06, -1.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.508261 1 Pb px 65 -2.695161 2 Br s 79 2.290536 2 Br px 34 1.684826 1 Pb dxx 50 -1.680283 1 Pb fxxx 6 -1.322169 1 Pb s 5 1.051513 1 Pb s 122 -0.822962 2 Br fxyy 124 -0.823619 2 Br fxzz 100 0.784991 2 Br dyy Vector 55 Occ=0.000000D+00 E= 3.716949D-01 MO Center= -1.0D+00, 3.5D-07, 3.6D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109712 1 Pb pz 17 3.023219 1 Pb py 52 -1.598479 1 Pb fxxz 51 -1.553947 1 Pb fxxy 57 -1.257722 1 Pb fyyz 59 -1.235671 1 Pb fzzz 58 -1.224585 1 Pb fyzz 56 -1.200602 1 Pb fyyy 21 -1.014069 1 Pb pz 20 -0.985890 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.773446D-01 MO Center= -1.0D+00, 3.3D-08, 6.9D-08, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122077 1 Pb py 18 -3.035288 1 Pb pz 51 -1.664834 1 Pb fxxy 52 1.618629 1 Pb fxxz 58 -1.329860 1 Pb fyzz 57 1.296732 1 Pb fyyz 56 -1.285172 1 Pb fyyy 59 1.248251 1 Pb fzzz 20 -1.000211 1 Pb py 21 0.972381 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.194311D-01 MO Center= 7.6D-01, 6.8D-07, 7.9D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.231945 2 Br fxxy 121 -1.198774 2 Br fxxz 104 1.059875 2 Br dxy 105 -1.031331 2 Br dxz 51 0.996266 1 Pb fxxy 52 -0.969429 1 Pb fxxz 98 -0.799586 2 Br dxy 99 0.778050 2 Br dxz 74 -0.672511 2 Br py 75 0.654409 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.275996D-01 MO Center= -3.0D-01, 6.3D-06, 6.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.065562 1 Pb fxyz 123 -0.981127 2 Br fxyz 101 -0.946185 2 Br dyz 107 0.579118 2 Br dyz 44 0.479110 1 Pb fxyz 113 0.204401 2 Br fxyz 6 -0.191751 1 Pb s 16 -0.159455 1 Pb px 89 0.153900 2 Br dyz 79 -0.143287 2 Br px Vector 59 Occ=0.000000D+00 E= 4.282787D-01 MO Center= 8.4D-01, -5.1D-06, -5.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.192210 2 Br fxxz 120 1.160102 2 Br fxxy 105 1.104224 2 Br dxz 104 1.074490 2 Br dxy 52 0.970246 1 Pb fxxz 51 0.944133 1 Pb fxxy 99 -0.856851 2 Br dxz 98 -0.833779 2 Br dxy 75 -0.572020 2 Br pz 74 -0.556609 2 Br py Vector 60 Occ=0.000000D+00 E= 4.327160D-01 MO Center= -1.4D-01, -1.0D-06, -9.9D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.474076 1 Pb fxyy 55 -1.474163 1 Pb fxzz 100 -0.542968 2 Br dyy 102 0.542967 2 Br dzz 122 -0.483519 2 Br fxyy 124 0.483510 2 Br fxzz 106 0.348593 2 Br dyy 108 -0.348558 2 Br dzz 43 0.234467 1 Pb fxyy 45 -0.234481 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.474445D-01 MO Center= -1.0D+00, 6.8D-07, 6.9D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.624668 1 Pb fyyz 58 -1.498527 1 Pb fyzz 59 -0.519182 1 Pb fzzz 56 0.476554 1 Pb fyyy 47 0.266898 1 Pb fyyz 48 -0.246436 1 Pb fyzz 126 0.089001 2 Br fyyz 49 -0.082027 1 Pb fzzz 127 -0.081873 2 Br fyzz 46 0.075020 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.564872D-01 MO Center= 1.2D+00, 3.8D-06, 4.0D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.404871 1 Pb px 79 2.726541 2 Br px 103 -2.556460 2 Br dxx 65 -2.438681 2 Br s 34 1.640746 1 Pb dxx 97 1.632369 2 Br dxx 53 -1.605095 1 Pb fxyy 55 -1.605691 1 Pb fxzz 6 1.313297 1 Pb s 50 -1.302942 1 Pb fxxx Vector 63 Occ=0.000000D+00 E= 4.630386D-01 MO Center= -8.9D-01, -2.2D-06, -2.2D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512689 1 Pb fyzz 57 1.387868 1 Pb fyyz 56 -0.576192 1 Pb fyyy 59 -0.536570 1 Pb fzzz 99 0.361381 2 Br dxz 98 0.351606 2 Br dxy 105 -0.347496 2 Br dxz 104 -0.338094 2 Br dxy 48 0.249904 1 Pb fyzz 47 0.228890 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.703956D-01 MO Center= 1.7D+00, 4.3D-07, 4.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090648 2 Br dyz 107 -1.755334 2 Br dyz 54 1.426166 1 Pb fxyz 123 -0.795574 2 Br fxyz 6 -0.521668 1 Pb s 65 -0.482627 2 Br s 89 -0.291029 2 Br dyz 16 0.255692 1 Pb px 5 0.226341 1 Pb s 44 0.226150 1 Pb fxyz Vector 65 Occ=0.000000D+00 E= 4.721531D-01 MO Center= 1.5D+00, -2.1D-06, -2.3D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012697 2 Br dyy 102 -1.012664 2 Br dzz 106 -0.857579 2 Br dyy 108 0.857595 2 Br dzz 53 0.808270 1 Pb fxyy 55 -0.808252 1 Pb fxzz 122 -0.443269 2 Br fxyy 124 0.443314 2 Br fxzz 88 -0.140307 2 Br dyy 90 0.140305 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.777623D-01 MO Center= 1.5D+00, 7.8D-07, 6.8D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.475878 2 Br dxy 99 -1.436187 2 Br dxz 104 -1.311091 2 Br dxy 105 1.275832 2 Br dxz 74 -0.586243 2 Br py 75 0.570473 2 Br pz 51 0.494762 1 Pb fxxy 52 -0.481476 1 Pb fxxz 120 0.480810 2 Br fxxy 121 -0.467881 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.828367D-01 MO Center= 1.3D+00, -4.0D-06, -4.1D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.395781 2 Br dxz 98 1.358256 2 Br dxy 105 -1.232908 2 Br dxz 104 -1.199763 2 Br dxy 75 -0.666903 2 Br pz 74 -0.648976 2 Br py 58 -0.599184 1 Pb fyzz 52 0.587809 1 Pb fxxz 57 -0.585055 1 Pb fyyz 121 0.587913 2 Br fxxz Vector 68 Occ=0.000000D+00 E= 5.900731D-01 MO Center= 9.3D-01, 3.5D-07, 3.8D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.545342 2 Br s 6 6.638232 1 Pb s 73 3.527572 2 Br px 97 -2.660594 2 Br dxx 16 2.580130 1 Pb px 5 -2.536572 1 Pb s 79 2.532880 2 Br px 64 -2.394011 2 Br s 66 2.300100 2 Br s 119 -2.240960 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.355381D-01 MO Center= 2.1D+00, 1.0D-06, 1.1D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.920818 2 Br fyyz 127 -1.785992 2 Br fyzz 128 -0.631344 2 Br fzzz 125 0.586288 2 Br fyyy 116 -0.254295 2 Br fyyz 117 0.236088 2 Br fyzz 118 0.089275 2 Br fzzz 115 -0.083268 2 Br fyyy 57 -0.081796 1 Pb fyyz 58 0.076369 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.355912D-01 MO Center= 2.1D+00, 1.4D-06, 1.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.907680 2 Br fyzz 126 1.772662 2 Br fyyz 125 -0.643807 2 Br fyyy 128 -0.599000 2 Br fzzz 117 -0.259736 2 Br fyzz 116 -0.241641 2 Br fyyz 58 -0.085456 1 Pb fyzz 115 0.083658 2 Br fyyy 57 -0.079275 1 Pb fyyz 118 0.077551 2 Br fzzz Vector 71 Occ=0.000000D+00 E= 6.368626D-01 MO Center= 1.8D+00, 3.5D-07, 3.6D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.025639 2 Br fxyz 54 1.159201 1 Pb fxyz 113 -0.479999 2 Br fxyz 32 0.320480 1 Pb dyz 44 0.300838 1 Pb fxyz 6 -0.224147 1 Pb s 26 -0.201831 1 Pb dyz 107 -0.170424 2 Br dyz 101 0.167838 2 Br dyz 5 0.114625 1 Pb s Vector 72 Occ=0.000000D+00 E= 6.376352D-01 MO Center= 1.8D+00, 6.2D-07, 6.4D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.004456 2 Br fxyy 124 -2.004434 2 Br fxzz 53 0.599368 1 Pb fxyy 55 -0.599312 1 Pb fxzz 112 -0.238153 2 Br fxyy 114 0.238174 2 Br fxzz 31 0.161517 1 Pb dyy 33 -0.161516 1 Pb dzz 43 0.155924 1 Pb fxyy 45 -0.155910 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.253888D-01 MO Center= 2.8D+00, -2.5D-05, -2.6D-05, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.664787 2 Br s 6 15.093416 1 Pb s 64 -7.250433 2 Br s 5 -6.203221 1 Pb s 100 -5.932233 2 Br dyy 102 -5.931848 2 Br dzz 97 -5.840942 2 Br dxx 66 5.124462 2 Br s 73 -4.911641 2 Br px 103 -4.750836 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.680399D-01 MO Center= 1.3D+00, -4.6D-07, -1.6D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.235762 2 Br py 75 -3.149098 2 Br pz 120 -3.150163 2 Br fxxy 121 3.065717 2 Br fxxz 71 1.691433 2 Br py 72 -1.646132 2 Br pz 125 -1.137768 2 Br fyyy 127 -1.136927 2 Br fyzz 126 1.106443 2 Br fyyz 128 1.107335 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.716287D-01 MO Center= 1.4D+00, 1.0D-05, 1.0D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.373893 2 Br pz 74 3.283252 2 Br py 121 -3.194531 2 Br fxxz 120 -3.108796 2 Br fxxy 72 1.763636 2 Br pz 71 1.716255 2 Br py 126 -1.217466 2 Br fyyz 128 -1.219254 2 Br fzzz 125 -1.186518 2 Br fyyy 127 -1.184595 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.763745D-01 MO Center= -8.5D-01, 3.2D-06, 3.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.618854 1 Pb s 5 -19.808052 1 Pb s 34 -13.257201 1 Pb dxx 37 -11.030316 1 Pb dyy 39 -11.007652 1 Pb dzz 73 3.279971 2 Br px 16 -2.851468 1 Pb px 33 -2.667152 1 Pb dzz 31 -2.630059 1 Pb dyy 28 -1.798290 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.886819D-01 MO Center= -1.1D+00, 1.7D-06, 1.8D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.968940 1 Pb s 65 -3.576622 2 Br s 5 -3.506113 1 Pb s 16 2.096587 1 Pb px 37 -2.104798 1 Pb dyy 32 -2.060201 1 Pb dyz 39 -2.070221 1 Pb dzz 73 -2.001596 2 Br px 53 -1.314945 1 Pb fxyy 55 -1.311373 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.998807D-01 MO Center= -1.0D+00, -1.7D-07, -2.1D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.497098 1 Pb dyy 33 -1.497114 1 Pb dzz 37 -0.927720 1 Pb dyy 39 0.928844 1 Pb dzz 25 -0.701996 1 Pb dyy 27 0.702072 1 Pb dzz 122 -0.315985 2 Br fxyy 124 0.315839 2 Br fxzz 106 0.131567 2 Br dyy 108 -0.131707 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.018707D-01 MO Center= 1.8D+00, -2.3D-07, -3.1D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.964645 2 Br py 75 -6.777979 2 Br pz 125 -3.707125 2 Br fyyy 71 3.687306 2 Br py 127 -3.703492 2 Br fyzz 128 3.607877 2 Br fzzz 72 -3.588480 2 Br pz 126 3.603954 2 Br fyyz 80 3.044785 2 Br py 81 -2.963183 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.055230D-01 MO Center= 1.8D+00, 1.2D-05, 1.2D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.851235 2 Br pz 74 6.667822 2 Br py 126 -3.659193 2 Br fyyz 128 -3.655178 2 Br fzzz 72 3.626495 2 Br pz 125 -3.557198 2 Br fyyy 127 -3.561573 2 Br fyzz 71 3.529411 2 Br py 81 3.007306 2 Br pz 80 2.926795 2 Br py Vector 81 Occ=0.000000D+00 E= 8.193052D-01 MO Center= -1.1D+00, -1.3D-06, -1.3D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.191898 1 Pb s 5 -20.413492 1 Pb s 37 -11.549445 1 Pb dyy 39 -11.577734 1 Pb dzz 34 -10.444053 1 Pb dxx 28 -2.998679 1 Pb dxx 65 -2.608484 2 Br s 31 -1.929368 1 Pb dyy 33 -1.883668 1 Pb dzz 32 1.684155 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.356341D-01 MO Center= -9.6D-01, -2.6D-07, -2.7D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.168702 1 Pb dxy 74 2.135220 2 Br py 30 -2.110920 1 Pb dxz 75 -2.078434 2 Br pz 35 -1.705397 1 Pb dxy 36 1.659978 1 Pb dxz 125 -1.210131 2 Br fyyy 127 -1.211456 2 Br fyzz 80 1.174936 2 Br py 126 1.179356 2 Br fyyz Vector 83 Occ=0.000000D+00 E= 8.402053D-01 MO Center= -9.7D-01, 3.4D-06, 3.5D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.156697 1 Pb dxz 75 2.165637 2 Br pz 29 2.099255 1 Pb dxy 74 2.107868 2 Br py 36 -1.758242 1 Pb dxz 35 -1.711395 1 Pb dxy 126 -1.255003 2 Br fyyz 128 -1.255408 2 Br fzzz 125 -1.221928 2 Br fyyy 127 -1.221493 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.826454D-01 MO Center= 1.4D+00, -3.7D-06, -3.8D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.077796 1 Pb s 79 -7.679370 2 Br px 73 -7.226362 2 Br px 122 6.077767 2 Br fxyy 124 6.077543 2 Br fxzz 34 -5.117764 1 Pb dxx 5 -4.760680 1 Pb s 103 4.055908 2 Br dxx 65 -3.924320 2 Br s 70 -3.821166 2 Br px Vector 85 Occ=0.000000D+00 E= 1.042633D+00 MO Center= 4.8D-01, -8.1D-07, -8.5D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.376166 1 Pb s 5 -8.704430 1 Pb s 37 -4.680400 1 Pb dyy 39 -4.680864 1 Pb dzz 34 -4.211603 1 Pb dxx 16 3.241084 1 Pb px 53 -1.864762 1 Pb fxyy 55 -1.864999 1 Pb fxzz 73 -1.803897 2 Br px 103 -1.791284 2 Br dxx Vector 86 Occ=0.000000D+00 E= 1.365014D+00 MO Center= -1.1D+00, -6.5D-08, -6.9D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988614 1 Pb py 15 -3.882568 1 Pb pz 58 -3.408955 1 Pb fyzz 51 -3.390831 1 Pb fxxy 56 -3.396884 1 Pb fyyy 57 3.319326 1 Pb fyyz 52 3.300671 1 Pb fxxz 59 3.306224 1 Pb fzzz 17 2.926857 1 Pb py 18 -2.849018 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.387215D+00 MO Center= -1.1D+00, -5.2D-07, -5.3D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.003090 1 Pb pz 14 3.896626 1 Pb py 52 -3.421739 1 Pb fxxz 57 -3.429000 1 Pb fyyz 59 -3.433827 1 Pb fzzz 51 -3.330745 1 Pb fxxy 56 -3.342645 1 Pb fyyy 58 -3.337410 1 Pb fyzz 18 2.964913 1 Pb pz 17 2.886082 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.417574D+00 MO Center= 6.2D-02, -8.6D-08, -1.1D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 31.861163 2 Br s 64 -9.471829 2 Br s 100 -9.393316 2 Br dyy 102 -9.393423 2 Br dzz 97 -9.240266 2 Br dxx 6 6.402997 1 Pb s 13 -4.764083 1 Pb px 50 4.175935 1 Pb fxxx 53 4.163710 1 Pb fxyy 55 4.163067 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.436366D+00 MO Center= 1.5D+00, -8.1D-07, -8.5D-07, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 51.713112 2 Br s 6 19.339640 1 Pb s 64 -15.563980 2 Br s 97 -15.348498 2 Br dxx 100 -14.849666 2 Br dyy 102 -14.849701 2 Br dzz 103 -7.186028 2 Br dxx 106 -6.959133 2 Br dyy 108 -6.959170 2 Br dzz 66 5.657983 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760756D+00 MO Center= 1.4D+00, 1.7D-06, 1.8D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.527797 2 Br dxy 98 -1.505211 2 Br dxy 93 -1.486724 2 Br dxz 99 1.464746 2 Br dxz 110 -1.342049 2 Br fxxy 111 1.305968 2 Br fxxz 41 -0.823995 1 Pb fxxy 42 0.801835 1 Pb fxxz 104 0.735783 2 Br dxy 105 -0.716001 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766226D+00 MO Center= 1.5D+00, 4.3D-06, 4.4D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.592302 2 Br dxz 99 -1.571048 2 Br dxz 92 1.549486 2 Br dxy 98 -1.528804 2 Br dxy 111 -1.319951 2 Br fxxz 110 -1.284460 2 Br fxxy 105 0.757349 2 Br dxz 42 -0.734348 1 Pb fxxz 104 0.736985 2 Br dxy 41 -0.714610 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799018D+00 MO Center= 1.1D+00, -5.6D-06, -5.8D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.131013 1 Pb s 113 -4.374668 2 Br fxyz 65 -3.525481 2 Br s 123 2.779170 2 Br fxyz 5 -2.225267 1 Pb s 44 2.192765 1 Pb fxyz 34 -1.665470 1 Pb dxx 73 1.541806 2 Br px 37 -1.517870 1 Pb dyy 39 -1.516124 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.800692D+00 MO Center= 1.2D+00, -2.7D-06, -2.7D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.247991 2 Br fxyy 114 -2.248909 2 Br fxzz 122 -1.432864 2 Br fxyy 124 1.431875 2 Br fxzz 43 -1.040845 1 Pb fxyy 45 1.040561 1 Pb fxzz 53 0.507254 1 Pb fxyy 55 -0.506315 1 Pb fxzz 94 -0.451310 2 Br dyy 96 0.451436 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.809957D+00 MO Center= 1.9D+00, 2.9D-06, 3.0D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.215716 1 Pb s 95 -2.614264 2 Br dyz 101 2.511167 2 Br dyz 65 -2.269895 2 Br s 5 -1.546717 1 Pb s 34 -1.147251 1 Pb dxx 73 1.126105 2 Br px 37 -1.046543 1 Pb dyy 39 -1.043318 1 Pb dzz 107 -1.001046 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.810506D+00 MO Center= 1.9D+00, -3.9D-07, -3.6D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.287676 2 Br dyy 96 -1.287722 2 Br dzz 100 -1.237157 2 Br dyy 102 1.235965 2 Br dzz 112 0.621873 2 Br fxyy 114 -0.621395 2 Br fxzz 43 -0.555974 1 Pb fxyy 45 0.556102 1 Pb fxzz 106 0.491999 2 Br dyy 108 -0.492437 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.824828D+00 MO Center= 1.2D+00, -8.5D-06, -8.9D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 26.338760 1 Pb s 65 -14.918105 2 Br s 5 -9.707039 1 Pb s 73 7.285649 2 Br px 34 -7.095002 1 Pb dxx 37 -6.532435 1 Pb dyy 39 -6.533814 1 Pb dzz 100 4.994306 2 Br dyy 102 4.986736 2 Br dzz 64 4.580906 2 Br s Vector 97 Occ=0.000000D+00 E= 1.845973D+00 MO Center= 1.5D+00, 4.4D-06, 4.6D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.577836 2 Br fyyz 117 -1.509568 2 Br fyzz 110 1.184206 2 Br fxxy 98 -1.170036 2 Br dxy 111 -1.152438 2 Br fxxz 99 1.138623 2 Br dxz 92 1.118018 2 Br dxy 120 -1.109703 2 Br fxxy 93 -1.088001 2 Br dxz 121 1.079945 2 Br fxxz Vector 98 Occ=0.000000D+00 E= 1.847730D+00 MO Center= 1.7D+00, 5.3D-06, 5.5D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.231741 2 Br fyzz 116 2.046570 2 Br fyyz 127 -1.505592 2 Br fyzz 126 -1.385320 2 Br fyyz 115 -0.872281 2 Br fyyy 118 -0.813779 2 Br fzzz 48 0.637923 1 Pb fyzz 47 0.583549 1 Pb fyyz 125 0.529042 2 Br fyyy 128 0.489591 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.848847D+00 MO Center= 1.8D+00, -4.7D-06, -4.8D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 1.877477 2 Br fyyz 117 -1.699319 2 Br fyzz 126 -1.370699 2 Br fyyz 127 1.257669 2 Br fyzz 118 -1.003446 2 Br fzzz 115 0.954666 2 Br fyyy 110 -0.680550 2 Br fxxy 111 0.662042 2 Br fxxz 120 0.624763 2 Br fxxy 98 0.612471 2 Br dxy Vector 100 Occ=0.000000D+00 E= 1.852875D+00 MO Center= 1.6D+00, 9.7D-07, 9.9D-07, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.522981 2 Br fxxz 110 1.481862 2 Br fxxy 121 -1.364612 2 Br fxxz 120 -1.327788 2 Br fxxy 99 -1.226805 2 Br dxz 98 -1.193676 2 Br dxy 93 1.159384 2 Br dxz 92 1.128075 2 Br dxy 117 -1.085902 2 Br fyzz 116 -1.064494 2 Br fyyz Vector 101 Occ=0.000000D+00 E= 1.871720D+00 MO Center= -6.5D-01, 4.2D-07, 4.3D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.788251 1 Pb fyzz 47 1.645502 1 Pb fyyz 58 -1.089192 1 Pb fyzz 57 -1.009384 1 Pb fyyz 117 -0.807830 2 Br fyzz 116 -0.737154 2 Br fyyz 46 -0.613006 1 Pb fyyy 49 -0.565899 1 Pb fzzz 127 0.548020 2 Br fyzz 126 0.500283 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.874080D+00 MO Center= -7.1D-01, 2.8D-07, 2.9D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.839089 1 Pb fyyz 48 -1.695819 1 Pb fyzz 57 -0.938138 1 Pb fyyz 58 0.853686 1 Pb fyzz 116 -0.855077 2 Br fyyz 117 0.795187 2 Br fyzz 126 0.589837 2 Br fyyz 49 -0.586471 1 Pb fzzz 127 -0.549493 2 Br fyzz 46 0.537966 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.903092D+00 MO Center= -1.5D-02, 1.3D-06, 1.3D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.534912 1 Pb fxyz 113 3.182868 2 Br fxyz 123 -2.366340 2 Br fxyz 54 -2.185515 1 Pb fxyz 65 1.486942 2 Br s 6 -1.256650 1 Pb s 73 -0.991322 2 Br px 70 -0.569704 2 Br px 5 0.543449 1 Pb s 102 -0.521567 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.904421D+00 MO Center= -5.0D-02, 1.7D-06, 1.8D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.785092 1 Pb fxyy 45 -1.785084 1 Pb fxzz 112 1.592598 2 Br fxyy 114 -1.592700 2 Br fxzz 122 -1.185928 2 Br fxyy 124 1.185839 2 Br fxzz 53 -1.106822 1 Pb fxyy 55 1.106874 1 Pb fxzz 100 -0.168881 2 Br dyy 102 0.168936 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.987943D+00 MO Center= 5.5D-01, -3.3D-07, -3.4D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.314286 1 Pb s 5 -27.573147 1 Pb s 37 -20.080867 1 Pb dyy 39 -20.080942 1 Pb dzz 34 -19.356643 1 Pb dxx 65 -9.726984 2 Br s 31 -8.354249 1 Pb dyy 33 -8.354276 1 Pb dzz 28 -8.190735 1 Pb dxx 4 -8.118607 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.006009D+00 MO Center= 2.3D-01, -2.3D-07, -2.4D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.270723 2 Br fxxy 111 -2.209575 2 Br fxxz 74 -1.618711 2 Br py 75 1.575135 2 Br pz 41 -1.542156 1 Pb fxxy 42 1.500627 1 Pb fxxz 51 1.110268 1 Pb fxxy 52 -1.080373 1 Pb fxxz 120 -1.072492 2 Br fxxy 121 1.043603 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.023156D+00 MO Center= 5.0D-02, -1.5D-06, -1.5D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.168116 2 Br fxxz 110 2.109725 2 Br fxxy 75 -1.697832 2 Br pz 74 -1.652093 2 Br py 42 -1.623844 1 Pb fxxz 41 -1.580113 1 Pb fxxy 52 1.120388 1 Pb fxxz 51 1.090212 1 Pb fxxy 126 1.024016 2 Br fyyz 128 1.017685 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.026211D+00 MO Center= 6.7D-01, 1.7D-07, 1.6D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.264697 1 Pb s 5 -25.366363 1 Pb s 34 -18.987517 1 Pb dxx 37 -18.715912 1 Pb dyy 39 -18.716092 1 Pb dzz 65 -11.003361 2 Br s 28 -8.090289 1 Pb dxx 4 -7.985150 1 Pb s 31 -7.716414 1 Pb dyy 33 -7.716355 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.134927D+00 MO Center= 2.1D+00, 9.8D-08, 1.9D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204995 2 Br py 75 -18.683593 2 Br pz 71 10.996725 2 Br py 72 -10.698172 2 Br pz 77 -6.402751 2 Br py 78 6.228921 2 Br pz 120 -6.163033 2 Br fxxy 125 -6.063596 2 Br fyyy 127 -6.062431 2 Br fyzz 121 5.995711 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137148D+00 MO Center= 2.1D+00, 2.3D-06, 2.3D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.183016 2 Br pz 74 18.662206 2 Br py 72 10.984601 2 Br pz 71 10.686374 2 Br py 78 -6.397433 2 Br pz 77 -6.223746 2 Br py 121 -6.157687 2 Br fxxz 126 -6.062357 2 Br fyyz 128 -6.060818 2 Br fzzz 120 -5.990508 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.181973D+00 MO Center= 1.8D-01, 2.7D-07, 2.9D-07, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.094741 1 Pb s 73 14.304736 2 Br px 70 8.214456 2 Br px 122 -6.240280 2 Br fxyy 124 -6.241085 2 Br fxzz 5 -5.423277 1 Pb s 79 5.248743 2 Br px 76 -4.998891 2 Br px 109 -4.685312 2 Br fxxx 119 -4.124412 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255068D+00 MO Center= 1.7D+00, -9.1D-07, -9.5D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.450934 2 Br px 6 -14.889963 1 Pb s 70 13.387849 2 Br px 65 12.321041 2 Br s 119 -8.558414 2 Br fxxx 76 -7.750981 2 Br px 112 -7.123356 2 Br fxyy 114 -7.123741 2 Br fxzz 122 -6.796459 2 Br fxyy 124 -6.796089 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892466D+00 MO Center= -1.1D+00, -4.0D-10, 1.8D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050891 1 Pb py 15 -5.887990 1 Pb pz 56 -3.266992 1 Pb fyyy 58 -3.275609 1 Pb fyzz 51 -3.250337 1 Pb fxxy 57 3.188145 1 Pb fyyz 59 3.178792 1 Pb fzzz 52 3.162828 1 Pb fxxz 41 -2.501405 1 Pb fxxy 46 -2.499760 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925808D+00 MO Center= -1.1D+00, -3.9D-07, -4.0D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032812 1 Pb pz 14 5.870410 1 Pb py 52 -3.244683 1 Pb fxxz 57 -3.248291 1 Pb fyyz 59 -3.257783 1 Pb fzzz 51 -3.157341 1 Pb fxxy 56 -3.170356 1 Pb fyyy 58 -3.160051 1 Pb fyzz 47 -2.506246 1 Pb fyyz 42 -2.490611 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.953626D+00 MO Center= -1.0D+00, 1.9D-07, 2.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.785571 1 Pb px 50 -4.998499 1 Pb fxxx 53 -5.003261 1 Pb fxyy 55 -5.003014 1 Pb fxzz 6 -4.284494 1 Pb s 43 -3.601921 1 Pb fxyy 45 -3.602593 1 Pb fxzz 40 -3.581865 1 Pb fxxx 16 3.370937 1 Pb px 73 -2.785738 2 Br px Vector 116 Occ=0.000000D+00 E= 4.250433D+00 MO Center= 1.7D+00, 1.6D-05, 1.7D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.683187 2 Br px 70 14.806151 2 Br px 109 -9.994530 2 Br fxxx 112 -9.992229 2 Br fxyy 114 -9.992222 2 Br fxzz 122 -6.998176 2 Br fxyy 124 -6.998184 2 Br fxzz 119 -6.910039 2 Br fxxx 76 -6.428960 2 Br px 65 6.175173 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295034D+00 MO Center= 2.1D+00, 6.6D-08, -7.9D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.459226 2 Br py 75 -26.740379 2 Br pz 71 14.670821 2 Br py 72 -14.286759 2 Br pz 110 -9.941183 2 Br fxxy 115 -9.943471 2 Br fyyy 117 -9.943051 2 Br fyzz 111 9.680935 2 Br fxxz 116 9.682724 2 Br fyyz 118 9.683172 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296045D+00 MO Center= 2.1D+00, -3.0D-05, -3.1D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.480403 2 Br pz 74 26.760970 2 Br py 72 14.682994 2 Br pz 71 14.298595 2 Br py 111 -9.947330 2 Br fxxz 116 -9.949474 2 Br fyyz 118 -9.949237 2 Br fzzz 110 -9.686912 2 Br fxxy 115 -9.688761 2 Br fyyy 117 -9.689024 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349912D+00 MO Center= 2.4D+00, 1.4D-05, 1.5D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.384000 2 Br px 70 16.317675 2 Br px 109 -10.771409 2 Br fxxx 112 -10.795527 2 Br fxyy 114 -10.795568 2 Br fxzz 119 -8.059451 2 Br fxxx 122 -7.979423 2 Br fxyy 124 -7.979388 2 Br fxzz 76 -7.283506 2 Br px 62 -4.920441 2 Br s Vector 120 Occ=0.000000D+00 E= 4.932057D+00 MO Center= -9.5D-01, 2.0D-09, 2.0D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.342961 1 Pb s 4 -29.285807 1 Pb s 37 -19.757919 1 Pb dyy 39 -19.757885 1 Pb dzz 34 -19.272974 1 Pb dxx 5 -17.107905 1 Pb s 3 13.280550 1 Pb s 28 -11.342814 1 Pb dxx 31 -11.243414 1 Pb dyy 33 -11.243546 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.038573D+00 MO Center= 2.1D+00, -3.3D-08, -3.6D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.311564 2 Br s 65 41.216413 2 Br s 62 35.923482 2 Br s 64 -20.627102 2 Br s 97 -18.458529 2 Br dxx 100 -18.324132 2 Br dyy 102 -18.324130 2 Br dzz 94 -13.293317 2 Br dyy 96 -13.293321 2 Br dzz 91 -13.219470 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514504D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.436135 1 Pb s 6 -37.306865 1 Pb s 5 29.396775 1 Pb s 3 -19.057187 1 Pb s 22 -16.198492 1 Pb dxx 25 -16.184499 1 Pb dyy 27 -16.184488 1 Pb dzz 37 8.922183 1 Pb dyy 39 8.922176 1 Pb dzz 34 8.692245 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901403D+01 MO Center= -1.1D+00, 1.4D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176998 1 Pb py 15 -1.145236 1 Pb pz 8 -1.031026 1 Pb py 9 1.003204 1 Pb pz 41 -0.705303 1 Pb fxxy 46 -0.704520 1 Pb fyyy 48 -0.704290 1 Pb fyzz 42 0.686270 1 Pb fxxz 47 0.685265 1 Pb fyyz 49 0.685515 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902167D+01 MO Center= -1.1D+00, 9.0D-09, 9.2D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178336 1 Pb pz 14 1.146538 1 Pb py 9 -1.031129 1 Pb pz 8 -1.003304 1 Pb py 42 -0.705933 1 Pb fxxz 47 -0.705295 1 Pb fyyz 49 -0.705129 1 Pb fzzz 41 -0.686883 1 Pb fxxy 46 -0.686096 1 Pb fyyy 48 -0.686276 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904108D+01 MO Center= -1.1D+00, 1.3D-09, 1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.721875 1 Pb px 7 -1.439727 1 Pb px 6 -1.405587 1 Pb s 40 -1.012396 1 Pb fxxx 43 -1.012660 1 Pb fxyy 45 -1.012669 1 Pb fxzz 10 0.926879 1 Pb px 50 -0.928255 1 Pb fxxx 53 -0.929297 1 Pb fxyy 55 -0.929291 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677332D+01 MO Center= -1.0D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.914951 1 Pb s 5 25.662912 1 Pb s 22 -14.751189 1 Pb dxx 25 -14.746334 1 Pb dyy 27 -14.746332 1 Pb dzz 6 -14.642713 1 Pb s 2 -14.153274 1 Pb s 3 -10.637081 1 Pb s 1 6.410721 1 Pb s 37 3.498023 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849791D+01 MO Center= 2.1D+00, 5.3D-11, 5.4D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.590847 2 Br s 85 -15.974507 2 Br dxx 88 -15.973520 2 Br dyy 90 -15.973521 2 Br dzz 61 15.314936 2 Br s 64 13.080733 2 Br s 63 5.274998 2 Br s 91 -4.104055 2 Br dxx 94 -4.110043 2 Br dyy 96 -4.110043 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323923D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.209354 1 Pb s 5 11.036485 1 Pb s 2 -7.500212 1 Pb s 22 -6.374184 1 Pb dxx 25 -6.372561 1 Pb dyy 27 -6.372561 1 Pb dzz 6 -5.137064 1 Pb s 1 4.916878 1 Pb s 3 -4.037667 1 Pb s 37 1.226573 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856373D+02 MO Center= 2.1D+00, -2.9D-12, -3.0D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001031 2 Br s 62 0.025557 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359381D+01 MO Center= 2.1D+00, -3.0D-09, -3.1D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097160 2 Br s 65 -0.050542 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047395 2 Br s 64 -0.031406 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741658D+01 MO Center= 2.1D+00, -7.6D-11, -7.9D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000520 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741567D+01 MO Center= 2.1D+00, -9.5D-11, -9.8D-11, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716987 2 Br py 69 -0.697666 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741550D+01 MO Center= 2.1D+00, 2.7D-09, 2.8D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716987 2 Br pz 68 0.697666 2 Br py Vector 6 Occ=1.000000D+00 E=-9.247908D+00 MO Center= 2.1D+00, -4.9D-08, -5.0D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943953 2 Br s 64 0.059301 2 Br s 65 0.034727 2 Br s Vector 7 Occ=1.000000D+00 E=-7.070926D+00 MO Center= 2.1D+00, -1.8D-08, -1.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023722 2 Br px 73 0.093255 2 Br px 112 -0.034920 2 Br fxyy 114 -0.034921 2 Br fxzz 109 -0.033837 2 Br fxxx 76 0.027264 2 Br px 119 -0.025296 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.061821D+00 MO Center= 2.1D+00, -1.7D-08, -1.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726486 2 Br py 72 -0.706910 2 Br pz 74 0.051537 2 Br py 75 -0.050149 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.061288D+00 MO Center= 2.1D+00, 2.5D-08, 2.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726429 2 Br pz 71 0.706855 2 Br py 75 0.051394 2 Br pz 74 0.050009 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968600D+00 MO Center= -1.1D+00, 7.4D-09, 7.3D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000229 1 Pb s 2 0.961984 1 Pb s 4 -0.415512 1 Pb s 1 -0.295775 1 Pb s 6 -0.190787 1 Pb s 37 0.046159 1 Pb dyy 39 0.046165 1 Pb dzz 34 0.045026 1 Pb dxx 5 -0.042112 1 Pb s 28 0.040935 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771174D+00 MO Center= -1.1D+00, -2.3D-09, -1.9D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802451 1 Pb py 12 -0.780825 1 Pb pz 8 -0.201282 1 Pb py 9 0.195857 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770590D+00 MO Center= -1.1D+00, 1.5D-09, 1.5D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280861 1 Pb px 13 0.025516 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754160D+00 MO Center= -1.1D+00, -1.5D-08, -1.5D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803971 1 Pb pz 11 0.782305 1 Pb py 9 -0.201612 1 Pb pz 8 -0.196179 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.108393D+00 MO Center= 2.1D+00, 6.0D-09, 6.2D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971324 2 Br dxx 88 -0.485980 2 Br dyy 90 -0.485340 2 Br dzz 91 0.064459 2 Br dxx 94 -0.045276 2 Br dyy 96 -0.045227 2 Br dzz 65 0.038914 2 Br s Vector 15 Occ=1.000000D+00 E=-3.103231D+00 MO Center= 2.1D+00, 2.4D-09, 2.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206112 2 Br dxy 87 -1.173613 2 Br dxz 92 0.089141 2 Br dxy 93 -0.086739 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.102804D+00 MO Center= 2.1D+00, 1.3D-08, 1.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206137 2 Br dxz 86 1.173638 2 Br dxy 93 0.089074 2 Br dxz 92 0.086674 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.091193D+00 MO Center= 2.1D+00, 1.3D-08, 1.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063327 2 Br dyy 96 -0.063327 2 Br dzz 89 0.045932 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.091190D+00 MO Center= 2.1D+00, 1.3D-08, 1.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681225 2 Br dyz 95 0.126642 2 Br dyz 90 0.029746 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216482D+00 MO Center= -1.0D+00, 7.9D-09, 8.1D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791744 1 Pb dxx 26 0.785290 1 Pb dyz 25 -0.406496 1 Pb dyy 27 -0.385040 1 Pb dzz 28 0.128138 1 Pb dxx 32 0.122636 1 Pb dyz 31 -0.062256 1 Pb dyy 33 -0.058906 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.215997D+00 MO Center= -1.0D+00, 1.5D-08, 1.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134110 1 Pb dxy 24 -1.103546 1 Pb dxz 29 0.177583 1 Pb dxy 30 -0.172797 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199235D+00 MO Center= -1.1D+00, 3.3D-08, 3.4D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794472 1 Pb dyy 27 -0.794472 1 Pb dzz 31 0.118049 1 Pb dyy 33 -0.118049 1 Pb dzz 26 0.043414 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.198868D+00 MO Center= -1.0D+00, 9.9D-08, 1.0D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138897 1 Pb dxz 23 1.108205 1 Pb dxy 30 0.170119 1 Pb dxz 29 0.165535 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194117D+00 MO Center= -1.0D+00, 1.8D-08, 1.9D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.379146 1 Pb dyz 22 -0.456338 1 Pb dxx 27 0.244026 1 Pb dzz 25 0.206344 1 Pb dyy 32 0.203426 1 Pb dyz 6 -0.092996 1 Pb s 28 -0.058680 1 Pb dxx 33 0.045938 1 Pb dzz 31 0.040379 1 Pb dyy 3 0.026942 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.005187D+00 MO Center= 2.0D+00, -1.8D-07, -1.9D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600644 2 Br s 65 0.304251 2 Br s 64 0.265629 2 Br s 5 0.044411 1 Pb s 22 -0.044451 1 Pb dxx 3 -0.041596 1 Pb s 62 -0.035595 2 Br s 73 -0.030868 2 Br px Vector 25 Occ=1.000000D+00 E=-7.393279D-01 MO Center= -9.7D-01, 1.1D-06, 1.1D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407321 1 Pb s 3 -0.716223 1 Pb s 5 0.490579 1 Pb s 2 0.446358 1 Pb s 4 -0.320181 1 Pb s 37 -0.241344 1 Pb dyy 39 -0.241312 1 Pb dzz 34 -0.228984 1 Pb dxx 1 -0.122450 1 Pb s 33 -0.095319 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.492871D-01 MO Center= 2.0D+00, -1.5D-07, -1.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285008 2 Br py 75 -0.277329 2 Br pz 77 0.251406 2 Br py 78 -0.244631 2 Br pz 80 0.177262 2 Br py 81 -0.172485 2 Br pz 71 -0.077105 2 Br py 120 0.075583 2 Br fxxy 72 0.075027 2 Br pz 121 -0.073546 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.475964D-01 MO Center= 2.0D+00, 7.6D-07, 7.9D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295622 2 Br pz 74 0.287656 2 Br py 78 0.249228 2 Br pz 77 0.242512 2 Br py 81 0.178441 2 Br pz 80 0.173633 2 Br py 72 -0.071777 2 Br pz 121 0.070410 2 Br fxxz 71 -0.069843 2 Br py 120 0.068513 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.791858D-01 MO Center= 1.3D+00, 2.4D-07, 2.2D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.314590 1 Pb px 76 -0.291742 2 Br px 6 -0.277507 1 Pb s 79 -0.215093 2 Br px 10 -0.201226 1 Pb px 73 -0.199675 2 Br px 70 0.147788 2 Br px 119 -0.117140 2 Br fxxx 13 0.114365 1 Pb px 3 0.105540 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.910595D-01 MO Center= -1.0D+00, 7.4D-07, 7.5D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485343 1 Pb py 18 -0.472261 1 Pb pz 11 -0.286952 1 Pb py 12 0.279218 1 Pb pz 20 0.182892 1 Pb py 21 -0.177964 1 Pb pz 14 0.164750 1 Pb py 15 -0.160309 1 Pb pz 8 0.060597 1 Pb py 74 -0.060751 2 Br py Vector 30 Occ=0.000000D+00 E=-2.723609D-01 MO Center= -1.0D+00, 2.7D-06, 2.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647079 1 Pb pz 17 0.629642 1 Pb py 12 -0.268135 1 Pb pz 11 -0.260908 1 Pb py 21 0.199849 1 Pb pz 20 0.194462 1 Pb py 15 0.184427 1 Pb pz 14 0.179458 1 Pb py 57 -0.164956 1 Pb fyyz 58 -0.163331 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.454715D-01 MO Center= -5.3D-01, -5.1D-06, -5.4D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.941347 1 Pb s 16 0.678828 1 Pb px 10 -0.357313 1 Pb px 19 0.343954 1 Pb px 79 0.304070 2 Br px 65 -0.264748 2 Br s 34 -0.250433 1 Pb dxx 37 -0.209291 1 Pb dyy 39 -0.209888 1 Pb dzz 13 0.199286 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.358388D-01 MO Center= -1.1D-01, 1.6D-05, 1.5D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.868630 1 Pb s 66 -3.050005 2 Br s 5 -1.115207 1 Pb s 39 -1.092597 1 Pb dzz 37 -1.083766 1 Pb dyy 82 0.805210 2 Br px 34 -0.791237 1 Pb dxx 106 0.732613 2 Br dyy 108 0.731961 2 Br dzz 103 0.594764 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.781267D-02 MO Center= 3.1D+00, -1.6D-04, -3.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.751197 1 Pb s 66 1.453389 2 Br s 82 0.928246 2 Br px 5 -0.704881 1 Pb s 73 -0.671863 2 Br px 79 -0.640309 2 Br px 39 -0.627516 1 Pb dzz 37 -0.619105 1 Pb dyy 119 0.330049 2 Br fxxx 38 -0.307956 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.309073D-02 MO Center= 1.7D+00, -8.0D-05, 8.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.923261 2 Br py 84 -0.897243 2 Br pz 80 -0.640509 2 Br py 81 0.622528 2 Br pz 74 -0.500729 2 Br py 75 0.486770 2 Br pz 17 -0.327476 1 Pb py 18 0.318454 1 Pb pz 125 0.256059 2 Br fyyy 127 0.256464 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.283218D-02 MO Center= 1.6D+00, 2.3D-04, 2.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.923450 2 Br pz 83 0.897436 2 Br py 81 -0.584351 2 Br pz 80 -0.567820 2 Br py 36 0.448088 1 Pb dxz 35 0.435717 1 Pb dxy 75 -0.378300 2 Br pz 74 -0.367492 2 Br py 126 0.201216 2 Br fyyz 128 0.202067 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.473073D-02 MO Center= -1.7D+00, -2.4D-05, -2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.675127 1 Pb px 16 -0.881154 1 Pb px 103 -0.682020 2 Br dxx 6 0.627646 1 Pb s 79 0.607730 2 Br px 10 0.253951 1 Pb px 73 0.249011 2 Br px 66 0.239873 2 Br s 122 -0.236974 2 Br fxyy 124 -0.237126 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.677402D-02 MO Center= -1.3D+00, -1.1D-05, -1.3D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.019086 1 Pb py 21 -0.991654 1 Pb pz 17 -0.817728 1 Pb py 18 0.795716 1 Pb pz 35 -0.620896 1 Pb dxy 36 0.604190 1 Pb dxz 104 0.345076 2 Br dxy 105 -0.335790 2 Br dxz 83 -0.273793 2 Br py 84 0.266418 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909437D-02 MO Center= -7.4D-01, -3.1D-06, -7.3D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793198 1 Pb dxz 35 0.771851 1 Pb dxy 21 -0.681694 1 Pb pz 20 -0.663352 1 Pb py 18 0.504677 1 Pb pz 17 0.491096 1 Pb py 105 -0.415830 2 Br dxz 104 -0.404640 2 Br dxy 81 0.261034 2 Br pz 80 0.254006 2 Br py Vector 39 Occ=0.000000D+00 E=-3.809512D-02 MO Center= -6.7D-01, 9.9D-06, 1.5D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.923057 1 Pb dyy 39 -0.922971 1 Pb dzz 106 0.239539 2 Br dyy 108 -0.239527 2 Br dzz 31 -0.200365 1 Pb dyy 33 0.200365 1 Pb dzz 25 -0.144766 1 Pb dyy 27 0.144769 1 Pb dzz 38 0.050534 1 Pb dyz 122 -0.035110 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.578146D-02 MO Center= -3.8D-01, 2.0D-05, 1.5D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.723324 1 Pb dyz 6 -1.292353 1 Pb s 5 0.834986 1 Pb s 66 -0.685577 2 Br s 39 0.604631 1 Pb dzz 82 0.569843 2 Br px 37 0.557441 1 Pb dyy 107 0.461788 2 Br dyz 32 -0.365091 1 Pb dyz 34 0.346871 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.240803D-02 MO Center= 8.8D-01, -1.2D-05, -2.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.803908 1 Pb py 21 0.782218 1 Pb pz 17 0.736652 1 Pb py 18 -0.716780 1 Pb pz 35 -0.652902 1 Pb dxy 36 0.635302 1 Pb dxz 83 0.560742 2 Br py 84 -0.545623 2 Br pz 104 0.506088 2 Br dxy 105 -0.492443 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.284815D-03 MO Center= 3.9D-01, 2.4D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.017392 1 Pb pz 20 0.989962 1 Pb py 18 -0.842589 1 Pb pz 17 -0.819870 1 Pb py 84 -0.591127 2 Br pz 83 -0.575182 2 Br py 36 0.517270 1 Pb dxz 35 0.503313 1 Pb dxy 105 -0.366532 2 Br dxz 104 -0.356643 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.947821D-02 MO Center= 2.7D-01, -4.9D-06, -4.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.421176 1 Pb s 65 -2.187153 2 Br s 37 -1.944274 1 Pb dyy 39 -1.936914 1 Pb dzz 5 -1.855145 1 Pb s 82 -0.793268 2 Br px 16 0.710857 1 Pb px 100 0.488366 2 Br dyy 102 0.488371 2 Br dzz 64 0.467016 2 Br s Vector 44 Occ=0.000000D+00 E= 4.955009D-02 MO Center= 1.6D+00, 1.3D-06, 3.4D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.790873 2 Br dyy 108 -0.790897 2 Br dzz 37 -0.427053 1 Pb dyy 39 0.427074 1 Pb dzz 94 0.098908 2 Br dyy 96 -0.098911 2 Br dzz 53 0.087303 1 Pb fxyy 55 -0.087304 1 Pb fxzz 31 0.081919 1 Pb dyy 33 -0.081916 1 Pb dzz Vector 45 Occ=0.000000D+00 E= 5.120153D-02 MO Center= 1.5D+00, 5.5D-06, 4.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.527066 2 Br dyz 38 -0.905784 1 Pb dyz 65 0.573187 2 Br s 6 -0.471438 1 Pb s 66 0.325625 2 Br s 106 -0.238797 2 Br dyy 37 0.230529 1 Pb dyy 39 0.205734 1 Pb dzz 108 -0.196988 2 Br dzz 95 0.190838 2 Br dyz Vector 46 Occ=0.000000D+00 E= 8.321947D-02 MO Center= 1.5D+00, -2.9D-05, -2.9D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.086295 1 Pb s 66 2.066275 2 Br s 65 1.905179 2 Br s 103 -1.797597 2 Br dxx 34 -1.532954 1 Pb dxx 5 -1.292234 1 Pb s 16 1.263431 1 Pb px 19 -1.088607 1 Pb px 37 -0.936080 1 Pb dyy 39 -0.933864 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.130287D-01 MO Center= 1.1D+00, -1.9D-05, -1.9D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.702677 1 Pb s 66 5.596229 2 Br s 5 -3.656680 1 Pb s 65 3.281009 2 Br s 37 -2.924550 1 Pb dyy 39 -2.922082 1 Pb dzz 34 -2.707364 1 Pb dxx 106 -2.462875 2 Br dyy 108 -2.464523 2 Br dzz 103 -1.606609 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.142041D-01 MO Center= 8.5D-01, -5.0D-06, -5.1D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.416343 1 Pb dxz 35 1.378182 1 Pb dxy 105 1.356378 2 Br dxz 104 1.319833 2 Br dxy 84 -0.481975 2 Br pz 83 -0.468990 2 Br py 21 0.443461 1 Pb pz 20 0.431512 1 Pb py 75 0.280497 2 Br pz 30 -0.278889 1 Pb dxz Vector 49 Occ=0.000000D+00 E= 1.205044D-01 MO Center= 7.6D-01, -1.6D-06, -2.1D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.383436 1 Pb dxy 36 -1.346162 1 Pb dxz 104 1.300012 2 Br dxy 105 -1.264986 2 Br dxz 83 -0.515305 2 Br py 84 0.501421 2 Br pz 20 0.495071 1 Pb py 21 -0.481733 1 Pb pz 74 0.347352 2 Br py 75 -0.337992 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.435788D-01 MO Center= 1.3D+00, 1.7D-05, 1.5D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.154222 1 Pb s 34 -4.214945 1 Pb dxx 5 -3.808428 1 Pb s 37 -2.592044 1 Pb dyy 39 -2.590228 1 Pb dzz 65 -1.984541 2 Br s 103 1.880435 2 Br dxx 73 1.669590 2 Br px 66 -1.320739 2 Br s 82 -1.180440 2 Br px Vector 51 Occ=0.000000D+00 E= 1.813084D-01 MO Center= 1.9D+00, -1.8D-06, 3.5D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.882010 2 Br py 81 -2.803824 2 Br pz 74 2.255354 2 Br py 75 -2.194164 2 Br pz 125 -1.575743 2 Br fyyy 127 -1.573674 2 Br fyzz 126 1.530805 2 Br fyyz 128 1.533052 2 Br fzzz 120 -1.513646 2 Br fxxy 121 1.472580 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.821545D-01 MO Center= 2.0D+00, 2.8D-05, 2.9D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.915283 2 Br pz 80 2.836207 2 Br py 75 2.302156 2 Br pz 74 2.239715 2 Br py 126 -1.601912 2 Br fyyz 128 -1.599537 2 Br fzzz 125 -1.556085 2 Br fyyy 127 -1.558663 2 Br fyzz 121 -1.538402 2 Br fxxz 120 -1.496675 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723187D-01 MO Center= 2.1D-01, -4.0D-06, -3.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.140559 1 Pb s 79 -5.783205 2 Br px 34 -4.828523 1 Pb dxx 5 -4.157887 1 Pb s 37 -2.692858 1 Pb dyy 39 -2.691710 1 Pb dzz 73 -2.663773 2 Br px 103 2.448478 2 Br dxx 119 2.333053 2 Br fxxx 122 2.266907 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.176756D-01 MO Center= -1.1D+00, 8.8D-07, 9.1D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.379846 1 Pb pz 17 3.288789 1 Pb py 52 -1.754351 1 Pb fxxz 51 -1.707086 1 Pb fxxy 59 -1.575471 1 Pb fzzz 56 -1.536506 1 Pb fyyy 57 -1.451629 1 Pb fyyz 58 -1.402079 1 Pb fyzz 21 -1.221432 1 Pb pz 20 -1.188526 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.235188D-01 MO Center= -2.2D-01, 1.6D-06, 1.7D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.257600 1 Pb px 79 3.599017 2 Br px 65 -3.285808 2 Br s 6 -3.255560 1 Pb s 34 2.970939 1 Pb dxx 50 -2.000985 1 Pb fxxx 5 1.960903 1 Pb s 53 -1.166645 1 Pb fxyy 55 -1.169578 1 Pb fxzz 103 -1.097488 2 Br dxx Vector 56 Occ=0.000000D+00 E= 3.492110D-01 MO Center= -1.1D+00, -1.5D-07, 9.8D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.271282 1 Pb py 18 -3.183146 1 Pb pz 51 -1.693754 1 Pb fxxy 52 1.648122 1 Pb fxxz 58 -1.562073 1 Pb fyzz 57 1.534170 1 Pb fyyz 56 -1.393915 1 Pb fyyy 59 1.351632 1 Pb fzzz 20 -1.111297 1 Pb py 21 1.081356 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.196169D-01 MO Center= 6.7D-01, 4.6D-07, 7.2D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.302454 2 Br fxxy 121 -1.267332 2 Br fxxz 51 1.052532 1 Pb fxxy 52 -1.024148 1 Pb fxxz 104 0.986007 2 Br dxy 105 -0.959415 2 Br dxz 74 -0.816940 2 Br py 98 -0.811125 2 Br dxy 75 0.794910 2 Br pz 99 0.789247 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.276083D-01 MO Center= 9.2D-01, 2.3D-05, 2.4D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.288754 2 Br fxxz 120 1.253998 2 Br fxxy 105 1.103730 2 Br dxz 104 1.073969 2 Br dxy 99 -0.985699 2 Br dxz 52 0.958381 1 Pb fxxz 98 -0.959122 2 Br dxy 51 0.932536 1 Pb fxxy 75 -0.813083 2 Br pz 74 -0.791155 2 Br py Vector 59 Occ=0.000000D+00 E= 4.387680D-01 MO Center= 1.2D-01, -7.9D-06, -8.2D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.731348 1 Pb px 54 2.582180 1 Pb fxyz 79 1.517610 2 Br px 103 -1.213195 2 Br dxx 65 -1.103896 2 Br s 53 -1.061864 1 Pb fxyy 55 -0.991264 1 Pb fxzz 34 0.947574 1 Pb dxx 101 -0.937873 2 Br dyz 123 -0.871268 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.434339D-01 MO Center= 2.5D-02, -1.2D-06, -1.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.422231 1 Pb fxyy 55 -1.422281 1 Pb fxzz 100 -0.603417 2 Br dyy 102 0.603426 2 Br dzz 122 -0.492018 2 Br fxyy 124 0.492005 2 Br fxzz 106 0.395612 2 Br dyy 108 -0.395592 2 Br dzz 43 0.216913 1 Pb fxyy 45 -0.216921 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.553618D-01 MO Center= 9.1D-01, -8.3D-06, -8.6D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.135805 1 Pb px 6 3.107805 1 Pb s 79 2.089685 2 Br px 103 -1.888387 2 Br dxx 55 -1.574671 1 Pb fxzz 53 -1.543478 1 Pb fxyy 65 -1.484822 2 Br s 97 1.308021 2 Br dxx 5 -1.262984 1 Pb s 54 -1.142406 1 Pb fxyz Vector 62 Occ=0.000000D+00 E= 4.731920D-01 MO Center= -8.2D-01, -1.4D-06, -1.5D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.479635 1 Pb fyyz 58 -1.354680 1 Pb fyzz 59 -0.587274 1 Pb fzzz 56 0.548277 1 Pb fyyy 98 0.452995 2 Br dxy 99 -0.440577 2 Br dxz 104 -0.400967 2 Br dxy 105 0.389978 2 Br dxz 47 0.227433 1 Pb fyyz 48 -0.207683 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.732983D-01 MO Center= -9.0D-01, -1.3D-06, -1.2D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.634565 1 Pb fyzz 57 1.511503 1 Pb fyyz 56 -0.463519 1 Pb fyyy 59 -0.420189 1 Pb fzzz 99 0.362344 2 Br dxz 98 0.352318 2 Br dxy 105 -0.317190 2 Br dxz 104 -0.308412 2 Br dxy 48 0.261437 1 Pb fyzz 47 0.242249 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.787287D-01 MO Center= 1.4D+00, 2.0D-06, 1.9D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984561 2 Br dyy 102 -0.984554 2 Br dzz 53 0.881997 1 Pb fxyy 55 -0.882132 1 Pb fxzz 106 -0.825712 2 Br dyy 108 0.825793 2 Br dzz 122 -0.503091 2 Br fxyy 124 0.503100 2 Br fxzz 43 0.136663 1 Pb fxyy 45 -0.136686 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.793156D-01 MO Center= 1.4D+00, 1.1D-06, 1.1D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.926292 2 Br dyz 54 1.789267 1 Pb fxyz 107 -1.619430 2 Br dyz 123 -1.019645 2 Br fxyz 6 -0.574464 1 Pb s 16 -0.505317 1 Pb px 65 0.327992 2 Br s 44 0.275979 1 Pb fxyz 97 -0.273969 2 Br dxx 89 -0.262835 2 Br dyz Vector 66 Occ=0.000000D+00 E= 4.889663D-01 MO Center= 1.3D+00, -3.6D-07, -4.9D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.435926 2 Br dxy 99 -1.397220 2 Br dxz 104 -1.179850 2 Br dxy 105 1.148047 2 Br dxz 56 -0.490433 1 Pb fyyy 59 0.490888 1 Pb fzzz 74 -0.485617 2 Br py 120 0.479389 2 Br fxxy 51 0.472514 1 Pb fxxy 75 0.472524 2 Br pz Vector 67 Occ=0.000000D+00 E= 4.951073D-01 MO Center= 1.2D+00, -5.3D-08, 2.3D-09, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.354621 2 Br dxz 98 1.318104 2 Br dxy 105 -1.096834 2 Br dxz 104 -1.067266 2 Br dxy 58 -0.698457 1 Pb fyzz 57 -0.685440 1 Pb fyyz 121 0.640246 2 Br fxxz 120 0.622990 2 Br fxxy 52 0.582574 1 Pb fxxz 51 0.566870 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.986994D-01 MO Center= 1.3D+00, -1.1D-05, -1.1D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.518749 2 Br s 73 3.976377 2 Br px 97 -2.634591 2 Br dxx 6 2.534749 1 Pb s 119 -2.381053 2 Br fxxx 70 2.085276 2 Br px 64 -2.056568 2 Br s 66 2.028249 2 Br s 79 1.854490 2 Br px 106 -1.780447 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.348572D-01 MO Center= 2.1D+00, 1.5D-06, 1.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.882744 2 Br fyzz 126 1.859084 2 Br fyyz 125 0.604591 2 Br fyyy 128 -0.595215 2 Br fzzz 117 0.251152 2 Br fyzz 116 -0.247170 2 Br fyyz 115 -0.094711 2 Br fyyy 118 0.094100 2 Br fzzz 58 0.083821 1 Pb fyzz 57 -0.082281 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.348582D-01 MO Center= 2.1D+00, 1.4D-06, 1.4D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.849642 2 Br fyyz 127 1.823650 2 Br fyzz 128 -0.637688 2 Br fzzz 125 -0.630643 2 Br fyyy 116 -0.266984 2 Br fyyz 117 -0.264117 2 Br fyzz 57 -0.093527 1 Pb fyyz 58 -0.092685 1 Pb fyzz 118 0.078877 2 Br fzzz 115 0.077150 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.394976D-01 MO Center= 1.7D+00, 1.1D-06, 1.1D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.017788 2 Br fxyy 124 -2.017369 2 Br fxzz 53 0.635747 1 Pb fxyy 55 -0.635255 1 Pb fxzz 112 -0.263873 2 Br fxyy 114 0.264522 2 Br fxzz 43 0.158056 1 Pb fxyy 45 -0.157909 1 Pb fxzz 123 0.125419 2 Br fxyz 31 0.124152 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.395977D-01 MO Center= 1.7D+00, 1.3D-06, 1.3D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.022629 2 Br fxyz 6 -1.404428 1 Pb s 54 1.268651 1 Pb fxyz 5 0.636937 1 Pb s 65 -0.598279 2 Br s 113 -0.526375 2 Br fxyz 34 0.431014 1 Pb dxx 39 0.357069 1 Pb dzz 37 0.354759 1 Pb dyy 44 0.314337 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.219527D-01 MO Center= -3.1D-01, 1.9D-06, 1.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.030944 1 Pb s 5 -28.055086 1 Pb s 34 -16.527323 1 Pb dxx 37 -16.087692 1 Pb dyy 39 -16.089679 1 Pb dzz 65 13.466124 2 Br s 64 -4.012275 2 Br s 28 -3.687018 1 Pb dxx 31 -3.603805 1 Pb dyy 33 -3.598537 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.536140D-01 MO Center= 2.2D+00, -8.0D-05, -8.4D-05, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.025856 1 Pb s 65 -19.487049 2 Br s 5 -11.504198 1 Pb s 34 -7.293388 1 Pb dxx 37 -6.155007 1 Pb dyy 39 -6.156955 1 Pb dzz 64 6.070587 2 Br s 73 5.090715 2 Br px 97 4.932135 2 Br dxx 100 4.883569 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.686356D-01 MO Center= 9.4D-01, 1.4D-04, 1.4D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.714736 2 Br pz 74 3.615555 2 Br py 121 -3.242263 2 Br fxxz 120 -3.155760 2 Br fxxy 72 1.958130 2 Br pz 71 1.905848 2 Br py 126 -1.364101 2 Br fyyz 128 -1.363569 2 Br fzzz 125 -1.327129 2 Br fyyy 127 -1.327718 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.691923D-01 MO Center= 1.2D+00, 1.1D-06, 3.0D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.370288 2 Br py 75 -3.280458 2 Br pz 120 -3.208571 2 Br fxxy 121 3.122979 2 Br fxxz 71 1.772914 2 Br py 72 -1.725661 2 Br pz 125 -1.171068 2 Br fyyy 127 -1.171333 2 Br fyzz 126 1.140162 2 Br fyyz 128 1.139863 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 7.725944D-01 MO Center= -1.2D+00, -2.7D-05, -2.8D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.804538 1 Pb s 65 -6.593678 2 Br s 5 -4.842549 1 Pb s 37 -2.872770 1 Pb dyy 39 -2.865473 1 Pb dzz 16 2.838188 1 Pb px 73 -2.692097 2 Br px 53 -1.902769 1 Pb fxyy 55 -1.904855 1 Pb fxzz 64 1.687108 2 Br s Vector 78 Occ=0.000000D+00 E= 7.834174D-01 MO Center= -1.1D+00, -3.4D-06, -3.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489514 1 Pb dyy 33 -1.489494 1 Pb dzz 37 -0.846053 1 Pb dyy 39 0.846147 1 Pb dzz 25 -0.709569 1 Pb dyy 27 0.709568 1 Pb dzz 122 -0.267280 2 Br fxyy 124 0.267285 2 Br fxzz 106 0.124960 2 Br dyy 108 -0.124970 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.873733D-01 MO Center= -1.1D+00, -1.4D-06, -1.5D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.020864 1 Pb s 32 -2.940600 1 Pb dyz 5 -2.102985 1 Pb s 34 -1.727741 1 Pb dxx 38 1.682927 1 Pb dyz 26 1.397037 1 Pb dyz 37 -1.285430 1 Pb dyy 39 -1.239460 1 Pb dzz 73 0.677118 2 Br px 65 0.661877 2 Br s Vector 80 Occ=0.000000D+00 E= 8.056758D-01 MO Center= 1.3D+00, 4.5D-07, 8.8D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.959177 2 Br py 75 -5.796857 2 Br pz 125 -3.211041 2 Br fyyy 127 -3.201541 2 Br fyzz 71 3.157484 2 Br py 126 3.113522 2 Br fyyz 128 3.123824 2 Br fzzz 72 -3.071479 2 Br pz 80 2.581994 2 Br py 81 -2.511650 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.061079D-01 MO Center= 1.5D+00, -1.9D-05, -2.0D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.936764 2 Br pz 74 5.775037 2 Br py 126 -3.263091 2 Br fyyz 128 -3.254327 2 Br fzzz 125 -3.165441 2 Br fyyy 127 -3.174970 2 Br fyzz 72 3.146659 2 Br pz 71 3.060939 2 Br py 81 2.624670 2 Br pz 80 2.553184 2 Br py Vector 82 Occ=0.000000D+00 E= 8.286248D-01 MO Center= -2.9D-01, -2.9D-07, -2.0D-07, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.138113 2 Br py 75 -4.026419 2 Br pz 125 -2.216083 2 Br fyyy 127 -2.212740 2 Br fyzz 71 2.178806 2 Br py 126 2.152743 2 Br fyyz 128 2.156364 2 Br fzzz 72 -2.119997 2 Br pz 80 1.998495 2 Br py 81 -1.944556 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.312112D-01 MO Center= -3.1D-01, 5.7D-06, 5.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.919519 2 Br pz 74 3.813714 2 Br py 72 2.060708 2 Br pz 126 -2.040754 2 Br fyyz 128 -2.038145 2 Br fzzz 71 2.005080 2 Br py 121 -1.985063 2 Br fxxz 125 -1.983047 2 Br fyyy 127 -1.985888 2 Br fyzz 30 1.934088 1 Pb dxz Vector 84 Occ=0.000000D+00 E= 8.907152D-01 MO Center= 1.6D+00, -6.6D-06, -6.9D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.115066 2 Br px 79 7.694632 2 Br px 122 -6.455594 2 Br fxyy 124 -6.456351 2 Br fxzz 6 -5.589364 1 Pb s 70 4.303722 2 Br px 34 4.105153 1 Pb dxx 119 -3.936865 2 Br fxxx 103 -3.783357 2 Br dxx 16 3.431876 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.040341D+00 MO Center= 4.1D-01, -3.9D-06, -4.0D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.718813 1 Pb s 5 -8.235424 1 Pb s 37 -4.497488 1 Pb dyy 39 -4.497686 1 Pb dzz 34 -4.165812 1 Pb dxx 16 3.106276 1 Pb px 73 -2.455133 2 Br px 53 -1.951786 1 Pb fxyy 55 -1.952288 1 Pb fxzz 119 1.871339 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.321170D+00 MO Center= -1.1D+00, -1.6D-06, -1.7D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.096154 1 Pb pz 14 3.985839 1 Pb py 52 -3.380482 1 Pb fxxz 59 -3.371256 1 Pb fzzz 57 -3.347105 1 Pb fyyz 51 -3.289441 1 Pb fxxy 56 -3.281143 1 Pb fyyy 58 -3.254927 1 Pb fyzz 18 2.795070 1 Pb pz 17 2.719796 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.329241D+00 MO Center= -1.1D+00, -4.8D-08, -6.8D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.036213 1 Pb py 15 -3.927514 1 Pb pz 58 -3.400636 1 Pb fyzz 51 -3.379420 1 Pb fxxy 56 -3.379580 1 Pb fyyy 57 3.310829 1 Pb fyyz 52 3.288409 1 Pb fxxz 59 3.287973 1 Pb fzzz 17 2.871982 1 Pb py 18 -2.794636 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.390067D+00 MO Center= 2.6D-01, -2.8D-06, -3.0D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 34.566305 2 Br s 64 -10.297968 2 Br s 100 -10.192417 2 Br dyy 102 -10.192344 2 Br dzz 97 -10.090348 2 Br dxx 6 8.830351 1 Pb s 13 -4.645212 1 Pb px 103 -4.485478 2 Br dxx 106 -4.271862 2 Br dyy 108 -4.271735 2 Br dzz Vector 89 Occ=0.000000D+00 E= 1.415885D+00 MO Center= 1.3D+00, -3.4D-06, -3.6D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 50.226620 2 Br s 6 16.899246 1 Pb s 64 -15.166536 2 Br s 97 -14.849068 2 Br dxx 100 -14.483361 2 Br dyy 102 -14.483372 2 Br dzz 103 -7.064236 2 Br dxx 106 -6.755183 2 Br dyy 108 -6.755189 2 Br dzz 66 5.552843 2 Br s Vector 90 Occ=0.000000D+00 E= 1.796476D+00 MO Center= 9.3D-01, 2.0D-06, 2.2D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.308842 2 Br fxxy 111 -1.273566 2 Br fxxz 92 -1.159599 2 Br dxy 41 1.129372 1 Pb fxxy 93 1.128344 2 Br dxz 98 1.118899 2 Br dxy 42 -1.098932 1 Pb fxxz 99 -1.088741 2 Br dxz 120 -0.821337 2 Br fxxy 121 0.799200 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.802460D+00 MO Center= 1.0D+00, 5.0D-06, 5.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 -1.311153 2 Br fxxz 110 -1.275812 2 Br fxxy 93 1.231394 2 Br dxz 92 1.198204 2 Br dxy 99 -1.187986 2 Br dxz 98 -1.155967 2 Br dxy 42 -1.070485 1 Pb fxxz 41 -1.041632 1 Pb fxxy 121 0.812214 2 Br fxxz 120 0.790321 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.805846D+00 MO Center= 7.0D-01, -1.1D-07, -7.3D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.505688 1 Pb s 113 -4.092104 2 Br fxyz 44 2.781022 1 Pb fxyz 5 -2.577160 1 Pb s 65 -2.521330 2 Br s 123 2.533115 2 Br fxyz 34 -1.937428 1 Pb dxx 37 -1.841633 1 Pb dyy 39 -1.839915 1 Pb dzz 54 -1.410751 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.806619D+00 MO Center= 7.3D-01, -8.6D-07, -9.7D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.081385 2 Br fxyy 114 -2.081795 2 Br fxzz 43 -1.388562 1 Pb fxyy 45 1.388406 1 Pb fxzz 122 -1.290428 2 Br fxyy 124 1.290028 2 Br fxzz 53 0.703773 1 Pb fxyy 55 -0.703389 1 Pb fxzz 100 0.139149 2 Br dyy 102 -0.137996 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.818514D+00 MO Center= 2.0D+00, -4.9D-06, -5.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.758611 1 Pb s 95 -2.713183 2 Br dyz 101 2.597320 2 Br dyz 107 -1.039610 2 Br dyz 65 -0.951342 2 Br s 5 -0.932342 1 Pb s 89 0.791068 2 Br dyz 34 -0.699755 1 Pb dxx 37 -0.675092 1 Pb dyy 39 -0.674879 1 Pb dzz Vector 95 Occ=0.000000D+00 E= 1.818519D+00 MO Center= 2.0D+00, -4.6D-06, -4.6D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.357149 2 Br dyy 96 -1.355840 2 Br dzz 102 1.305702 2 Br dzz 100 -1.291042 2 Br dyy 106 0.522675 2 Br dyy 108 -0.516121 2 Br dzz 88 -0.395408 2 Br dyy 90 0.395628 2 Br dzz 43 -0.324757 1 Pb fxyy 45 0.322868 1 Pb fxzz Vector 96 Occ=0.000000D+00 E= 1.845802D+00 MO Center= 6.4D-01, -3.7D-06, -4.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 53.209203 1 Pb s 5 -18.372959 1 Pb s 65 -16.548375 2 Br s 34 -13.618022 1 Pb dxx 37 -13.050810 1 Pb dyy 39 -13.051846 1 Pb dzz 73 6.867623 2 Br px 100 5.354405 2 Br dyy 102 5.350946 2 Br dzz 4 -5.321747 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848565D+00 MO Center= -1.3D-01, 4.2D-07, 4.2D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.606946 1 Pb fyzz 47 1.471966 1 Pb fyyz 117 1.364179 2 Br fyzz 116 1.252100 2 Br fyyz 58 -0.951209 1 Pb fyzz 127 -0.888583 2 Br fyzz 57 -0.878068 1 Pb fyyz 126 -0.816617 2 Br fyyz 46 -0.559441 1 Pb fyyy 49 -0.515228 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848582D+00 MO Center= -1.3D-01, 2.5D-07, 2.5D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.643652 1 Pb fyyz 48 -1.509897 1 Pb fyzz 116 1.353518 2 Br fyyz 117 -1.240966 2 Br fyzz 126 -0.861462 2 Br fyyz 57 -0.850441 1 Pb fyyz 127 0.788535 2 Br fyzz 58 0.774104 1 Pb fyzz 49 -0.522039 1 Pb fzzz 46 0.476640 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.864866D+00 MO Center= 1.2D+00, 1.2D-06, 1.2D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.138005 2 Br fyzz 116 1.998617 2 Br fyyz 127 -1.385128 2 Br fyzz 126 -1.292983 2 Br fyyz 48 -1.010449 1 Pb fyzz 47 -0.942782 1 Pb fyyz 115 -0.694050 2 Br fyyy 118 -0.647481 2 Br fzzz 58 0.614699 1 Pb fyzz 57 0.576202 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.864873D+00 MO Center= 1.2D+00, 1.1D-06, 1.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.107216 2 Br fyyz 117 -1.967528 2 Br fyzz 126 -1.418844 2 Br fyyz 127 1.327202 2 Br fyzz 47 -1.046500 1 Pb fyyz 48 0.979277 1 Pb fyzz 118 -0.723504 2 Br fzzz 115 0.677347 2 Br fyyy 57 0.564370 1 Pb fyyz 58 -0.525194 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.878512D+00 MO Center= 1.8D+00, 2.3D-07, 4.2D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.627351 2 Br dxy 92 1.600254 2 Br dxy 99 1.583508 2 Br dxz 93 -1.557140 2 Br dxz 74 1.370581 2 Br py 75 -1.333656 2 Br pz 120 -1.249790 2 Br fxxy 121 1.216117 2 Br fxxz 110 0.841076 2 Br fxxy 111 -0.818414 2 Br fxxz Vector 102 Occ=0.000000D+00 E= 1.881459D+00 MO Center= 1.8D+00, 4.6D-06, 4.6D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.576166 2 Br dxz 93 1.544729 2 Br dxz 98 -1.533695 2 Br dxy 92 1.503105 2 Br dxy 121 -1.304036 2 Br fxxz 75 1.283378 2 Br pz 120 -1.268899 2 Br fxxy 74 1.248796 2 Br py 111 0.981163 2 Br fxxz 110 0.954727 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.898718D+00 MO Center= 3.9D-01, 2.2D-06, 2.4D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.904821 2 Br fxyy 114 -1.904532 2 Br fxzz 43 1.597473 1 Pb fxyy 45 -1.597470 1 Pb fxzz 122 -1.368330 2 Br fxyy 124 1.368734 2 Br fxzz 53 -1.006064 1 Pb fxyy 55 1.005660 1 Pb fxzz 100 -0.189685 2 Br dyy 102 0.188548 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.899008D+00 MO Center= 3.8D-01, 2.2D-06, 2.3D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.124047 1 Pb s 113 -3.772902 2 Br fxyz 44 -3.194330 1 Pb fxyz 5 -2.756752 1 Pb s 123 2.712094 2 Br fxyz 54 2.008328 1 Pb fxyz 37 -1.986425 1 Pb dyy 34 -1.974712 1 Pb dxx 39 -1.982296 1 Pb dzz 65 -1.806605 2 Br s Vector 105 Occ=0.000000D+00 E= 1.950114D+00 MO Center= -1.8D-01, -3.3D-06, -3.3D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 99.111978 1 Pb s 5 -32.359347 1 Pb s 37 -23.979317 1 Pb dyy 39 -23.980178 1 Pb dzz 34 -23.079706 1 Pb dxx 65 -10.668336 2 Br s 4 -10.222286 1 Pb s 28 -10.230697 1 Pb dxx 31 -10.088673 1 Pb dyy 33 -10.088222 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.011063D+00 MO Center= 4.0D-01, -4.5D-07, -4.6D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.899499 2 Br fxxy 121 -1.848303 2 Br fxxz 110 -1.694749 2 Br fxxy 111 1.649077 2 Br fxxz 41 1.457477 1 Pb fxxy 42 -1.418196 1 Pb fxxz 51 -1.136646 1 Pb fxxy 52 1.106012 1 Pb fxxz 74 -0.849616 2 Br py 75 0.826708 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.017750D+00 MO Center= 2.9D-01, 1.3D-06, 1.3D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.873978 2 Br fxxz 120 1.823476 2 Br fxxy 111 -1.601381 2 Br fxxz 110 -1.558218 2 Br fxxy 42 1.508515 1 Pb fxxz 41 1.467859 1 Pb fxxy 52 -1.154441 1 Pb fxxz 51 -1.123328 1 Pb fxxy 75 -0.922705 2 Br pz 74 -0.897848 2 Br py Vector 108 Occ=0.000000D+00 E= 2.035600D+00 MO Center= 1.6D+00, 1.4D-06, 1.4D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 29.002647 1 Pb s 5 -9.618940 1 Pb s 34 -7.616829 1 Pb dxx 37 -7.264892 1 Pb dyy 39 -7.265052 1 Pb dzz 65 -4.807651 2 Br s 28 -3.393969 1 Pb dxx 4 -3.367659 1 Pb s 31 -2.978281 1 Pb dyy 33 -2.978192 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137246D+00 MO Center= 2.1D+00, -3.8D-08, 1.9D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438612 2 Br py 75 -18.905632 2 Br pz 71 11.121906 2 Br py 72 -10.816959 2 Br pz 77 -6.458755 2 Br py 78 6.281665 2 Br pz 125 -6.200969 2 Br fyyy 127 -6.198859 2 Br fyzz 126 6.028711 2 Br fyyz 128 6.031010 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.137794D+00 MO Center= 2.1D+00, 2.8D-06, 2.8D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434187 2 Br pz 74 18.901323 2 Br py 72 11.119576 2 Br pz 71 10.814689 2 Br py 78 -6.457430 2 Br pz 77 -6.280375 2 Br py 126 -6.199405 2 Br fyyz 128 -6.197271 2 Br fzzz 125 -6.027289 2 Br fyyy 127 -6.029600 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.196259D+00 MO Center= 6.0D-01, -3.9D-07, -3.9D-07, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 17.180914 2 Br px 70 9.856067 2 Br px 122 -7.147741 2 Br fxyy 124 -7.148367 2 Br fxzz 6 7.041700 1 Pb s 76 -5.927587 2 Br px 79 5.576986 2 Br px 109 -5.601317 2 Br fxxx 119 -5.002023 2 Br fxxx 112 -4.099179 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.241252D+00 MO Center= 1.6D+00, -1.2D-06, -1.3D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.442627 2 Br px 65 12.756619 2 Br s 70 12.787524 2 Br px 6 -12.290188 1 Pb s 119 -8.138781 2 Br fxxx 76 -7.333974 2 Br px 112 -6.922584 2 Br fxyy 114 -6.922774 2 Br fxzz 122 -6.355783 2 Br fxyy 124 -6.355564 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.872233D+00 MO Center= -1.1D+00, -3.1D-08, -3.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.990146 1 Pb pz 14 5.828186 1 Pb py 52 -3.203882 1 Pb fxxz 57 -3.202574 1 Pb fyyz 59 -3.213169 1 Pb fzzz 51 -3.117256 1 Pb fxxy 56 -3.126590 1 Pb fyyy 58 -3.115087 1 Pb fyzz 42 -2.483700 1 Pb fxxz 47 -2.492160 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.875164D+00 MO Center= -1.1D+00, 6.7D-09, 7.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.030145 1 Pb py 15 -5.867111 1 Pb pz 58 -3.253688 1 Pb fyzz 51 -3.230412 1 Pb fxxy 56 -3.242376 1 Pb fyyy 57 3.166676 1 Pb fyyz 52 3.143073 1 Pb fxxz 59 3.154396 1 Pb fzzz 41 -2.496733 1 Pb fxxy 46 -2.493085 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938826D+00 MO Center= -9.9D-01, -2.4D-07, -2.5D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.758052 1 Pb px 50 -4.965427 1 Pb fxxx 53 -4.961236 1 Pb fxyy 55 -4.960840 1 Pb fxzz 6 -4.912086 1 Pb s 43 -3.593737 1 Pb fxyy 45 -3.594111 1 Pb fxzz 40 -3.572461 1 Pb fxxx 16 3.326135 1 Pb px 73 -3.276419 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247031D+00 MO Center= 1.7D+00, 3.6D-05, 3.7D-05, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.786244 2 Br px 70 16.992146 2 Br px 109 -11.482440 2 Br fxxx 112 -11.464008 2 Br fxyy 114 -11.464014 2 Br fxzz 122 -8.076386 2 Br fxyy 124 -8.076372 2 Br fxzz 119 -7.987923 2 Br fxxx 76 -7.372410 2 Br px 65 6.095410 2 Br s Vector 117 Occ=0.000000D+00 E= 4.288457D+00 MO Center= 2.1D+00, 3.5D-07, -2.3D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.317795 2 Br py 75 -26.584075 2 Br pz 71 14.588147 2 Br py 72 -14.196329 2 Br pz 110 -9.884294 2 Br fxxy 115 -9.908059 2 Br fyyy 117 -9.907825 2 Br fyzz 111 9.618815 2 Br fxxz 116 9.641698 2 Br fyyz 118 9.641947 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.289431D+00 MO Center= 2.1D+00, -1.0D-04, -1.1D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.312971 2 Br pz 74 26.579379 2 Br py 72 14.585467 2 Br pz 71 14.193719 2 Br py 111 -9.883213 2 Br fxxz 116 -9.906735 2 Br fyyz 118 -9.906598 2 Br fzzz 110 -9.617762 2 Br fxxy 115 -9.640514 2 Br fyyy 117 -9.640668 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.316290D+00 MO Center= 2.3D+00, 6.7D-05, 7.0D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.083479 2 Br px 70 13.459834 2 Br px 109 -8.895986 2 Br fxxx 112 -8.917537 2 Br fxyy 114 -8.917533 2 Br fxzz 119 -6.710528 2 Br fxxx 122 -6.601711 2 Br fxyy 124 -6.601714 2 Br fxzz 76 -5.994020 2 Br px 62 -5.605663 2 Br s Vector 120 Occ=0.000000D+00 E= 4.917788D+00 MO Center= -9.5D-01, 7.2D-09, 5.5D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 81.167284 1 Pb s 4 -29.250702 1 Pb s 37 -19.477397 1 Pb dyy 39 -19.477694 1 Pb dzz 34 -18.994447 1 Pb dxx 5 -16.722713 1 Pb s 3 13.291166 1 Pb s 28 -11.231514 1 Pb dxx 31 -11.121042 1 Pb dyy 33 -11.120704 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.035529D+00 MO Center= 2.1D+00, -4.4D-08, -4.2D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.299925 2 Br s 65 41.231301 2 Br s 62 35.912340 2 Br s 64 -20.623974 2 Br s 97 -18.449272 2 Br dxx 100 -18.329091 2 Br dyy 102 -18.329077 2 Br dzz 91 -13.230480 2 Br dxx 94 -13.290509 2 Br dyy 96 -13.290517 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.513169D+01 MO Center= -1.0D+00, 1.2D-08, 1.2D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.397548 1 Pb s 6 -37.130268 1 Pb s 5 29.354237 1 Pb s 3 -19.039171 1 Pb s 22 -16.196876 1 Pb dxx 25 -16.182733 1 Pb dyy 27 -16.182720 1 Pb dzz 37 8.880473 1 Pb dyy 39 8.880505 1 Pb dzz 34 8.651230 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901292D+01 MO Center= -1.1D+00, 1.3D-10, -1.5D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175980 1 Pb py 15 -1.144292 1 Pb pz 8 -1.030979 1 Pb py 9 1.003198 1 Pb pz 41 -0.704936 1 Pb fxxy 46 -0.704096 1 Pb fyyy 48 -0.704002 1 Pb fyzz 42 0.685941 1 Pb fxxz 47 0.685024 1 Pb fyyz 49 0.685126 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901813D+01 MO Center= -1.1D+00, 9.5D-09, 9.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174885 1 Pb pz 14 1.143227 1 Pb py 9 -1.030992 1 Pb pz 8 -1.003211 1 Pb py 42 -0.704619 1 Pb fxxz 47 -0.703879 1 Pb fyyz 49 -0.703789 1 Pb fzzz 41 -0.685633 1 Pb fxxy 46 -0.684822 1 Pb fyyy 48 -0.684920 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904005D+01 MO Center= -1.1D+00, 6.6D-10, 6.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720488 1 Pb px 7 -1.439691 1 Pb px 6 -1.403933 1 Pb s 40 -1.011912 1 Pb fxxx 43 -1.012085 1 Pb fxyy 45 -1.012088 1 Pb fxzz 10 0.926917 1 Pb px 50 -0.927255 1 Pb fxxx 53 -0.928334 1 Pb fxyy 55 -0.928330 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676638D+01 MO Center= -1.0D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.900859 1 Pb s 5 25.650348 1 Pb s 22 -14.747193 1 Pb dxx 25 -14.742331 1 Pb dyy 27 -14.742329 1 Pb dzz 6 -14.613679 1 Pb s 2 -14.151483 1 Pb s 3 -10.631026 1 Pb s 1 6.410002 1 Pb s 37 3.491114 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849990D+01 MO Center= 2.1D+00, 4.8D-11, 5.5D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.589854 2 Br s 85 -15.974504 2 Br dxx 88 -15.973478 2 Br dyy 90 -15.973478 2 Br dzz 61 15.314660 2 Br s 64 13.081279 2 Br s 63 5.273785 2 Br s 91 -4.103620 2 Br dxx 94 -4.109766 2 Br dyy 96 -4.109766 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323942D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.207494 1 Pb s 5 11.034713 1 Pb s 2 -7.500096 1 Pb s 22 -6.373710 1 Pb dxx 25 -6.372087 1 Pb dyy 27 -6.372086 1 Pb dzz 6 -5.132547 1 Pb s 1 4.916848 1 Pb s 3 -4.036838 1 Pb s 37 1.225497 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -1.986210 0.000000 0.000000 0.000331 0.000000 0.000000 2 Br 3.939921 0.000000 0.000000 -0.000331 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.23 | 4.99 | ---------------------------------------- | WALL | 0.28 | 5.47 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -2766.67562830 -4.0D-04 0.00033 0.00033 0.06430 0.11138 317.0 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.13597 -0.00033 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756298615 7.99D-03 5.45D-03 297.6 2 -2766.6756331740 3.89D-04 1.09D-04 306.1 Total DFT energy = -2766.675633174025 One electron energy = -4163.890285220342 Coulomb energy = 1374.837600734028 Exchange-Corr. energy = -107.041957895917 Nuclear repulsion energy = 129.419009208205 Numeric. integr. density = 55.999999778072 Total iterative time = 10.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856401D+02 MO Center= 2.1D+00, -4.1D-12, -4.2D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025634 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359498D+01 MO Center= 2.1D+00, -4.9D-09, -5.0D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050606 2 Br s 85 0.049176 2 Br dxx 88 0.049058 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742318D+01 MO Center= 2.1D+00, 8.6D-10, 8.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741592D+01 MO Center= 2.1D+00, -1.4D-10, -1.4D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716980 2 Br py 69 -0.697672 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741588D+01 MO Center= 2.1D+00, 3.6D-09, 3.7D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716980 2 Br pz 68 0.697671 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251365D+00 MO Center= 2.1D+00, -8.4D-08, -8.6D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.084132D+00 MO Center= 2.1D+00, -1.2D-08, -1.3D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024824 2 Br px 73 0.095030 2 Br px 112 -0.035945 2 Br fxyy 114 -0.035945 2 Br fxzz 109 -0.033417 2 Br fxxx 119 -0.026643 2 Br fxxx 76 0.026359 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062261D+00 MO Center= 2.1D+00, -2.7D-08, -2.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726976 2 Br py 72 -0.707397 2 Br pz 74 0.052896 2 Br py 75 -0.051472 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.062018D+00 MO Center= 2.1D+00, 3.2D-08, 3.3D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727117 2 Br pz 71 0.707534 2 Br py 75 0.053132 2 Br pz 74 0.051701 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969684D+00 MO Center= -1.1D+00, 5.2D-09, 5.0D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004099 1 Pb s 2 0.962121 1 Pb s 4 -0.409150 1 Pb s 1 -0.295719 1 Pb s 6 -0.180427 1 Pb s 5 -0.048493 1 Pb s 37 0.043673 1 Pb dyy 39 0.043686 1 Pb dzz 34 0.042584 1 Pb dxx 28 0.040787 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770450D+00 MO Center= -1.1D+00, -5.4D-09, -4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801667 1 Pb py 12 -0.780070 1 Pb pz 8 -0.201250 1 Pb py 9 0.195828 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770277D+00 MO Center= -1.1D+00, 2.6D-10, 8.6D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118319 1 Pb px 7 -0.280825 1 Pb px 13 0.034371 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758289D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802661 1 Pb pz 11 0.781038 1 Pb py 9 -0.201684 1 Pb pz 8 -0.196251 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113427D+00 MO Center= 2.1D+00, 3.9D-09, 4.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969141 2 Br dxx 88 -0.484707 2 Br dyy 90 -0.484370 2 Br dzz 91 0.078083 2 Br dxx 94 -0.039709 2 Br dyy 96 -0.039685 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107905D+00 MO Center= 2.1D+00, -2.2D-09, -2.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203615 2 Br dxy 87 -1.171195 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093299 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107621D+00 MO Center= 2.1D+00, 1.7D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203613 2 Br dxz 86 1.171193 2 Br dxy 93 0.095901 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090995D+00 MO Center= 2.1D+00, 1.6D-08, 1.7D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045344 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090994D+00 MO Center= 2.1D+00, 1.6D-08, 1.7D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680473 2 Br dyz 95 0.128942 2 Br dyz 90 0.026223 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217840D+00 MO Center= -1.1D+00, 1.8D-08, 1.8D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799251 1 Pb dxx 26 0.751379 1 Pb dyz 25 -0.408950 1 Pb dyy 27 -0.388428 1 Pb dzz 28 0.130572 1 Pb dxx 32 0.122082 1 Pb dyz 31 -0.069485 1 Pb dyy 33 -0.066151 1 Pb dzz 6 0.028678 1 Pb s 63 0.028313 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217189D+00 MO Center= -1.1D+00, 1.1D-08, 1.2D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130077 1 Pb dxy 24 -1.099636 1 Pb dxz 29 0.185142 1 Pb dxy 30 -0.180155 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209312D+00 MO Center= -1.1D+00, 8.6D-08, 9.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120982 1 Pb dxz 23 1.090785 1 Pb dxy 30 0.198066 1 Pb dxz 29 0.192731 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209263D+00 MO Center= -1.1D+00, 2.1D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782471 1 Pb dyy 27 -0.782471 1 Pb dzz 31 0.136735 1 Pb dyy 33 -0.136736 1 Pb dzz 26 0.042739 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206142D+00 MO Center= -1.1D+00, 1.2D-08, 1.2D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375757 1 Pb dyz 22 -0.420276 1 Pb dxx 27 0.242066 1 Pb dzz 32 0.240257 1 Pb dyz 25 0.204494 1 Pb dyy 6 -0.081644 1 Pb s 28 -0.068086 1 Pb dxx 33 0.050054 1 Pb dzz 5 0.045657 1 Pb s 31 0.043493 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.069029D+00 MO Center= 2.0D+00, -7.4D-07, -7.6D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583766 2 Br s 64 0.357507 2 Br s 6 0.137217 1 Pb s 97 0.103117 2 Br dxx 100 0.073390 2 Br dyy 102 0.073367 2 Br dzz 22 -0.053542 1 Pb dxx 91 0.048413 2 Br dxx 62 -0.047509 2 Br s 103 0.038486 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015324D-01 MO Center= -9.3D-01, 8.8D-07, 9.0D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027943 1 Pb s 3 -0.686124 1 Pb s 5 0.611337 1 Pb s 2 0.442884 1 Pb s 4 -0.337489 1 Pb s 37 -0.163662 1 Pb dyy 39 -0.163087 1 Pb dzz 34 -0.159154 1 Pb dxx 1 -0.122178 1 Pb s 63 -0.057788 2 Br s Vector 26 Occ=1.000000D+00 E=-6.172630D-01 MO Center= 1.7D+00, -1.7D-06, -1.7D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436590 2 Br px 76 0.340205 2 Br px 5 0.236881 1 Pb s 79 0.185207 2 Br px 3 -0.160548 1 Pb s 2 0.103583 1 Pb s 10 0.094324 1 Pb px 6 0.092581 1 Pb s 119 0.087061 2 Br fxxx 4 -0.083069 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.665318D-01 MO Center= 2.0D+00, 1.5D-06, 1.5D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304347 2 Br pz 74 0.296142 2 Br py 78 0.254106 2 Br pz 77 0.247256 2 Br py 81 0.160580 2 Br pz 80 0.156251 2 Br py 121 0.077525 2 Br fxxz 120 0.075434 2 Br fxxy 72 -0.069999 2 Br pz 71 -0.068112 2 Br py Vector 28 Occ=1.000000D+00 E=-5.661383D-01 MO Center= 2.0D+00, -2.3D-07, -2.4D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307718 2 Br py 75 -0.299422 2 Br pz 77 0.253257 2 Br py 78 -0.246429 2 Br pz 80 0.165738 2 Br py 81 -0.161269 2 Br pz 120 0.078278 2 Br fxxy 121 -0.076168 2 Br fxxz 71 -0.068647 2 Br py 72 0.066797 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.377706D-01 MO Center= -9.9D-01, 7.9D-07, 8.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432072 1 Pb pz 17 0.420441 1 Pb py 12 -0.336875 1 Pb pz 11 -0.327800 1 Pb py 15 0.236330 1 Pb pz 14 0.229963 1 Pb py 21 0.092755 1 Pb pz 20 0.090254 1 Pb py 9 0.071501 1 Pb pz 75 -0.070638 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.907891D-01 MO Center= -9.9D-01, 8.1D-07, 8.3D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369713 1 Pb py 18 -0.359741 1 Pb pz 11 -0.302168 1 Pb py 12 0.294028 1 Pb pz 20 0.184594 1 Pb py 21 -0.179628 1 Pb pz 14 0.173069 1 Pb py 15 -0.168407 1 Pb pz 74 -0.074539 2 Br py 75 0.072535 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.668728D-01 MO Center= -9.8D-01, 2.4D-06, 2.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543871 1 Pb px 10 -0.425014 1 Pb px 19 0.322090 1 Pb px 13 0.248577 1 Pb px 73 0.243692 2 Br px 6 0.214780 1 Pb s 79 0.140278 2 Br px 64 -0.113015 2 Br s 76 0.101043 2 Br px 53 0.098110 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.157048D-01 MO Center= -2.0D-01, -2.0D-06, -2.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.666041 2 Br s 6 2.479338 1 Pb s 5 -1.606493 1 Pb s 19 -1.050026 1 Pb px 34 -0.917218 1 Pb dxx 106 -0.830897 2 Br dyy 108 -0.831629 2 Br dzz 82 -0.803827 2 Br px 65 0.787941 2 Br s 37 -0.742658 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.973951D-02 MO Center= 2.1D+00, -6.0D-05, -6.1D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.550877 1 Pb s 82 -1.144005 2 Br px 19 -1.010942 1 Pb px 5 -0.925790 1 Pb s 66 -0.846261 2 Br s 16 0.721469 1 Pb px 34 -0.661580 1 Pb dxx 37 -0.463127 1 Pb dyy 39 -0.463793 1 Pb dzz 103 0.427439 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.228741D-02 MO Center= 1.6D+00, -3.5D-07, -1.1D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882778 2 Br py 84 -0.859535 2 Br pz 80 -0.639109 2 Br py 81 0.622303 2 Br pz 17 -0.532148 1 Pb py 18 0.518115 1 Pb pz 74 -0.516154 2 Br py 75 0.502620 2 Br pz 20 0.313772 1 Pb py 21 -0.305491 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.735216D-02 MO Center= 2.0D+00, 6.5D-05, 6.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.979377 2 Br pz 83 0.953576 2 Br py 81 -0.672309 2 Br pz 80 -0.654570 2 Br py 75 -0.578520 2 Br pz 74 -0.563220 2 Br py 18 -0.295265 1 Pb pz 17 -0.287467 1 Pb py 126 0.286945 2 Br fyyz 128 0.288134 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.771048D-02 MO Center= -1.4D-01, -1.3D-05, -1.4D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.509204 1 Pb px 16 -1.135548 1 Pb px 79 0.914994 2 Br px 82 -0.792943 2 Br px 65 0.732616 2 Br s 73 0.537951 2 Br px 103 -0.511771 2 Br dxx 6 -0.460530 1 Pb s 122 -0.398805 2 Br fxyy 124 -0.398877 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.657576D-02 MO Center= -1.0D+00, 2.3D-07, 2.2D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.240534 1 Pb py 21 -1.207392 1 Pb pz 17 -1.114058 1 Pb py 18 1.084294 1 Pb pz 83 -0.559526 2 Br py 84 0.544649 2 Br pz 35 -0.376061 1 Pb dxy 36 0.365998 1 Pb dxz 104 0.293205 2 Br dxy 105 -0.285363 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.219267D-02 MO Center= -1.3D+00, 2.3D-06, 2.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164795 1 Pb pz 20 1.133645 1 Pb py 18 -1.059594 1 Pb pz 17 -1.031246 1 Pb py 36 -0.483413 1 Pb dxz 35 -0.470518 1 Pb dxy 105 0.352254 2 Br dxz 104 0.342854 2 Br dxy 84 -0.326547 2 Br pz 83 -0.317771 2 Br py Vector 39 Occ=0.000000D+00 E=-1.236308D-02 MO Center= 1.0D+00, 4.7D-06, 4.8D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638132 1 Pb dxy 36 0.621362 1 Pb dxz 104 0.604662 2 Br dxy 17 0.599914 1 Pb py 105 -0.588749 2 Br dxz 18 -0.584171 1 Pb pz 20 -0.558129 1 Pb py 21 0.543517 1 Pb pz 83 0.420665 2 Br py 84 -0.409630 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.130825D-02 MO Center= 8.9D-01, 2.2D-05, 2.3D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756481 1 Pb pz 18 0.739771 1 Pb pz 20 -0.736535 1 Pb py 17 0.720297 1 Pb py 36 -0.586883 1 Pb dxz 35 -0.571468 1 Pb dxy 105 0.543749 2 Br dxz 104 0.529489 2 Br dxy 84 0.459461 2 Br pz 83 0.447365 2 Br py Vector 41 Occ=0.000000D+00 E=-1.357402D-04 MO Center= 1.7D-04, -1.2D-05, -1.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.463466 1 Pb dyz 107 0.865406 2 Br dyz 6 0.697324 1 Pb s 26 -0.343925 1 Pb dyz 5 -0.284374 1 Pb s 34 -0.206346 1 Pb dxx 32 -0.172703 1 Pb dyz 123 -0.151434 2 Br fxyz 37 -0.149596 1 Pb dyy 95 0.115841 2 Br dyz Vector 42 Occ=0.000000D+00 E= 5.399982D-04 MO Center= 1.1D-03, -5.1D-06, -5.2D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.726349 1 Pb dyy 39 -0.726459 1 Pb dzz 106 0.433097 2 Br dyy 108 -0.433103 2 Br dzz 25 -0.178983 1 Pb dyy 27 0.178985 1 Pb dzz 122 -0.076592 2 Br fxyy 124 0.076590 2 Br fxzz 31 -0.075213 1 Pb dyy 33 0.075158 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.892425D-02 MO Center= 6.0D-02, 3.0D-07, 3.1D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.995249 1 Pb s 65 -2.201397 2 Br s 37 -1.791445 1 Pb dyy 39 -1.788064 1 Pb dzz 5 -1.439995 1 Pb s 106 0.800951 2 Br dyy 108 0.800308 2 Br dzz 100 0.576626 2 Br dyy 102 0.576700 2 Br dzz 82 -0.558633 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173955D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.378059 2 Br dyz 38 -1.208085 1 Pb dyz 26 0.261470 1 Pb dyz 66 0.210310 2 Br s 95 0.181314 2 Br dyz 54 0.154895 1 Pb fxyz 89 -0.150945 2 Br dyz 79 0.129308 2 Br px 32 0.127945 1 Pb dyz 103 -0.120696 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182348D-02 MO Center= 9.9D-01, 1.4D-06, 1.5D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.688962 2 Br dyy 108 -0.688867 2 Br dzz 37 -0.600371 1 Pb dyy 39 0.600609 1 Pb dzz 25 0.136907 1 Pb dyy 27 -0.136918 1 Pb dzz 94 0.090690 2 Br dyy 96 -0.090684 2 Br dzz 53 0.079448 1 Pb fxyy 55 -0.079452 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.985084D-02 MO Center= 6.2D-01, -3.2D-06, -3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.073856 1 Pb s 34 -2.076429 1 Pb dxx 5 -1.626007 1 Pb s 37 -1.243004 1 Pb dyy 39 -1.243320 1 Pb dzz 16 1.164133 1 Pb px 66 1.136016 2 Br s 19 -1.112333 1 Pb px 103 -1.030468 2 Br dxx 65 0.853036 2 Br s Vector 47 Occ=0.000000D+00 E= 1.089451D-01 MO Center= 9.2D-01, 4.3D-06, 4.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.310700 1 Pb s 66 5.528488 2 Br s 5 -4.127653 1 Pb s 37 -3.375563 1 Pb dyy 39 -3.373986 1 Pb dzz 65 3.166481 2 Br s 34 -3.069472 1 Pb dxx 106 -2.369350 2 Br dyy 108 -2.370372 2 Br dzz 103 -1.733878 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.348568D-01 MO Center= 4.8D-01, -7.5D-07, -7.8D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.388926 1 Pb dxy 36 -1.352281 1 Pb dxz 104 1.111506 2 Br dxy 105 -1.082198 2 Br dxz 83 -0.507731 2 Br py 84 0.494364 2 Br pz 20 0.475300 1 Pb py 21 -0.462780 1 Pb pz 74 0.439951 2 Br py 75 -0.428410 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.349248D-01 MO Center= 6.0D-01, -4.6D-06, -4.7D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.336307 1 Pb dxz 35 1.301106 1 Pb dxy 105 1.104417 2 Br dxz 104 1.075305 2 Br dxy 84 -0.542605 2 Br pz 75 0.537091 2 Br pz 83 -0.528281 2 Br py 74 0.522874 2 Br py 21 0.502158 1 Pb pz 20 0.488908 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579080D-01 MO Center= 2.2D+00, -8.4D-06, -8.6D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.510343 1 Pb s 34 -3.026923 1 Pb dxx 65 -2.969879 2 Br s 5 -2.627256 1 Pb s 73 2.271742 2 Br px 79 1.894195 2 Br px 103 1.870818 2 Br dxx 37 -1.812232 1 Pb dyy 39 -1.812146 1 Pb dzz 66 -1.798888 2 Br s Vector 51 Occ=0.000000D+00 E= 1.849647D-01 MO Center= 1.9D+00, -2.6D-07, -3.1D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879448 2 Br py 81 -2.802515 2 Br pz 74 2.303323 2 Br py 75 -2.241795 2 Br pz 125 -1.580639 2 Br fyyy 127 -1.576032 2 Br fyzz 120 -1.543252 2 Br fxxy 126 1.533542 2 Br fyyz 128 1.538540 2 Br fzzz 121 1.502026 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884051D-01 MO Center= 1.8D+00, 8.6D-06, 8.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849344 2 Br pz 80 2.773235 2 Br py 75 2.261676 2 Br pz 74 2.201252 2 Br py 126 -1.559347 2 Br fyyz 128 -1.555129 2 Br fzzz 121 -1.522869 2 Br fxxz 125 -1.513468 2 Br fyyy 127 -1.518048 2 Br fyzz 120 -1.482185 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.828607D-01 MO Center= -4.2D-02, -3.6D-06, -3.7D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.676720 1 Pb s 79 -5.448119 2 Br px 34 -5.099826 1 Pb dxx 5 -4.217512 1 Pb s 37 -2.802381 1 Pb dyy 39 -2.802487 1 Pb dzz 103 2.481479 2 Br dxx 73 -2.038079 2 Br px 122 1.966757 2 Br fxyy 124 1.967203 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402569D-01 MO Center= 3.2D-02, -1.7D-06, -1.8D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.475045 1 Pb px 65 -2.665502 2 Br s 79 2.167323 2 Br px 50 -1.694363 1 Pb fxxx 34 1.615647 1 Pb dxx 6 -1.270824 1 Pb s 5 1.021404 1 Pb s 100 0.781963 2 Br dyy 102 0.781517 2 Br dzz 122 -0.784572 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716662D-01 MO Center= -1.0D+00, 4.3D-07, 4.4D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109310 1 Pb pz 17 3.023095 1 Pb py 52 -1.590929 1 Pb fxxz 51 -1.546747 1 Pb fxxy 57 -1.258909 1 Pb fyyz 59 -1.237586 1 Pb fzzz 58 -1.225789 1 Pb fyzz 56 -1.202596 1 Pb fyyy 21 -1.012496 1 Pb pz 20 -0.984445 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772902D-01 MO Center= -1.1D+00, 6.4D-08, 7.1D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122791 1 Pb py 18 -3.036247 1 Pb pz 51 -1.655872 1 Pb fxxy 52 1.610053 1 Pb fxxz 58 -1.332590 1 Pb fyzz 57 1.299480 1 Pb fyyz 56 -1.288037 1 Pb fyyy 59 1.251146 1 Pb fzzz 20 -0.998680 1 Pb py 21 0.970979 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.204387D-01 MO Center= 7.1D-01, 9.5D-07, 9.8D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.244599 2 Br fxxy 121 -1.211097 2 Br fxxz 51 1.029361 1 Pb fxxy 104 1.027079 2 Br dxy 52 -1.001639 1 Pb fxxz 105 -0.999428 2 Br dxz 98 -0.769653 2 Br dxy 99 0.748931 2 Br dxz 74 -0.685585 2 Br py 75 0.667136 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278072D-01 MO Center= -3.1D-01, 3.7D-06, 3.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.070196 1 Pb fxyz 123 -0.964525 2 Br fxyz 101 -0.948036 2 Br dyz 107 0.582077 2 Br dyz 44 0.479986 1 Pb fxyz 113 0.202121 2 Br fxyz 6 -0.190486 1 Pb s 16 -0.161166 1 Pb px 89 0.153808 2 Br dyz 79 -0.142610 2 Br px Vector 59 Occ=0.000000D+00 E= 4.294644D-01 MO Center= 7.9D-01, -2.4D-06, -2.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.204372 2 Br fxxz 120 1.171947 2 Br fxxy 105 1.073359 2 Br dxz 104 1.044464 2 Br dxy 52 0.998774 1 Pb fxxz 51 0.971902 1 Pb fxxy 99 -0.829161 2 Br dxz 98 -0.806841 2 Br dxy 75 -0.584428 2 Br pz 74 -0.568688 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329252D-01 MO Center= -1.5D-01, -1.4D-06, -1.5D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.476849 1 Pb fxyy 55 -1.476940 1 Pb fxzz 100 -0.543201 2 Br dyy 102 0.543200 2 Br dzz 122 -0.475785 2 Br fxyy 124 0.475776 2 Br fxzz 106 0.349408 2 Br dyy 108 -0.349371 2 Br dzz 43 0.234934 1 Pb fxyy 45 -0.234949 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473600D-01 MO Center= -1.0D+00, 9.1D-07, 9.4D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625356 1 Pb fyyz 58 -1.499276 1 Pb fyzz 59 -0.518419 1 Pb fzzz 56 0.475780 1 Pb fyyy 47 0.267050 1 Pb fyyz 48 -0.246592 1 Pb fyzz 126 0.085364 2 Br fyyz 49 -0.081955 1 Pb fzzz 127 -0.078442 2 Br fyzz 46 0.074946 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.560326D-01 MO Center= 1.2D+00, 5.3D-06, 5.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.353497 1 Pb px 79 2.705888 2 Br px 103 -2.546239 2 Br dxx 65 -2.352464 2 Br s 34 1.633492 1 Pb dxx 97 1.619393 2 Br dxx 53 -1.598758 1 Pb fxyy 55 -1.599196 1 Pb fxzz 50 -1.295966 1 Pb fxxx 6 1.243738 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629898D-01 MO Center= -8.9D-01, -2.8D-06, -2.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512116 1 Pb fyzz 57 1.387578 1 Pb fyyz 56 -0.573432 1 Pb fyyy 59 -0.533832 1 Pb fzzz 99 0.372230 2 Br dxz 98 0.362162 2 Br dxy 105 -0.359578 2 Br dxz 104 -0.349851 2 Br dxy 48 0.249783 1 Pb fyzz 47 0.228808 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.711105D-01 MO Center= 1.7D+00, 6.0D-07, 6.1D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090391 2 Br dyz 107 -1.753344 2 Br dyz 54 1.433589 1 Pb fxyz 123 -0.784519 2 Br fxyz 6 -0.525536 1 Pb s 65 -0.469828 2 Br s 89 -0.291196 2 Br dyz 16 0.236198 1 Pb px 44 0.228259 1 Pb fxyz 5 0.226517 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.728699D-01 MO Center= 1.5D+00, -3.2D-06, -3.3D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012700 2 Br dyy 102 -1.012654 2 Br dzz 106 -0.856584 2 Br dyy 108 0.856616 2 Br dzz 53 0.811185 1 Pb fxyy 55 -0.811184 1 Pb fxzz 122 -0.436947 2 Br fxyy 124 0.436994 2 Br fxzz 88 -0.140421 2 Br dyy 90 0.140420 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.769779D-01 MO Center= 1.5D+00, 1.3D-06, 1.4D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.490073 2 Br dxy 99 -1.450009 2 Br dxz 104 -1.327412 2 Br dxy 105 1.291720 2 Br dxz 74 -0.564837 2 Br py 75 0.549646 2 Br pz 51 0.475139 1 Pb fxxy 52 -0.462383 1 Pb fxxz 120 0.446804 2 Br fxxy 121 -0.434793 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.819384D-01 MO Center= 1.3D+00, -5.5D-06, -5.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.408104 2 Br dxz 98 1.370256 2 Br dxy 105 -1.246662 2 Br dxz 104 -1.213155 2 Br dxy 75 -0.648761 2 Br pz 74 -0.631327 2 Br py 58 -0.599698 1 Pb fyzz 57 -0.584909 1 Pb fyyz 52 0.573647 1 Pb fxxz 51 0.558212 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.879399D-01 MO Center= 9.4D-01, 4.4D-07, 4.5D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.436457 2 Br s 6 6.700044 1 Pb s 73 3.539035 2 Br px 97 -2.643472 2 Br dxx 5 -2.573107 1 Pb s 16 2.540916 1 Pb px 79 2.511926 2 Br px 64 -2.358110 2 Br s 66 2.280472 2 Br s 119 -2.238747 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.361376D-01 MO Center= 2.1D+00, 9.2D-07, 8.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.920840 2 Br fyyz 127 -1.786187 2 Br fyzz 128 -0.631470 2 Br fzzz 125 0.586475 2 Br fyyy 116 -0.254467 2 Br fyyz 117 0.236276 2 Br fyzz 118 0.089285 2 Br fzzz 115 -0.083281 2 Br fyyy 57 -0.079070 1 Pb fyyz 58 0.073834 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.361873D-01 MO Center= 2.1D+00, 1.9D-06, 2.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.907899 2 Br fyzz 126 1.773057 2 Br fyyz 125 -0.643731 2 Br fyyy 128 -0.598982 2 Br fzzz 117 -0.259811 2 Br fyzz 116 -0.241731 2 Br fyyz 115 0.083769 2 Br fyyy 58 -0.082505 1 Pb fyzz 118 0.077666 2 Br fzzz 57 -0.076541 1 Pb fyyz Vector 71 Occ=0.000000D+00 E= 6.364362D-01 MO Center= 1.8D+00, 5.3D-07, 5.3D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.030814 2 Br fxyz 54 1.137086 1 Pb fxyz 113 -0.482502 2 Br fxyz 32 0.323658 1 Pb dyz 44 0.295988 1 Pb fxyz 6 -0.237464 1 Pb s 26 -0.202850 1 Pb dyz 101 0.164506 2 Br dyz 107 -0.164955 2 Br dyz 5 0.120187 1 Pb s Vector 72 Occ=0.000000D+00 E= 6.371913D-01 MO Center= 1.8D+00, 1.4D-06, 1.4D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.007267 2 Br fxyy 124 -2.007250 2 Br fxzz 53 0.588284 1 Pb fxyy 55 -0.588236 1 Pb fxzz 112 -0.239435 2 Br fxyy 114 0.239452 2 Br fxzz 31 0.162967 1 Pb dyy 33 -0.162961 1 Pb dzz 43 0.153468 1 Pb fxyy 45 -0.153456 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.257635D-01 MO Center= 2.8D+00, -3.3D-05, -3.4D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.751198 2 Br s 6 15.318091 1 Pb s 64 -7.272367 2 Br s 5 -6.294681 1 Pb s 100 -5.951216 2 Br dyy 102 -5.950832 2 Br dzz 97 -5.853918 2 Br dxx 66 5.135917 2 Br s 73 -4.843347 2 Br px 103 -4.741208 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.658866D-01 MO Center= 1.4D+00, -4.9D-07, -5.1D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.073539 2 Br fxxy 74 3.039750 2 Br py 121 2.991085 2 Br fxxz 75 -2.958264 2 Br pz 71 1.587584 2 Br py 72 -1.545026 2 Br pz 125 -1.036063 2 Br fyyy 127 -1.035384 2 Br fyzz 126 1.007604 2 Br fyyz 128 1.008322 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.693004D-01 MO Center= 1.4D+00, 1.3D-05, 1.3D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.166165 2 Br pz 121 -3.111281 2 Br fxxz 74 3.081072 2 Br py 120 -3.027734 2 Br fxxy 72 1.653685 2 Br pz 71 1.609240 2 Br py 126 -1.109238 2 Br fyyz 128 -1.111233 2 Br fzzz 125 -1.081399 2 Br fyyy 127 -1.079250 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.763158D-01 MO Center= -8.3D-01, 3.3D-06, 3.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.689635 1 Pb s 5 -19.838354 1 Pb s 34 -13.223247 1 Pb dxx 37 -11.049481 1 Pb dyy 39 -11.026561 1 Pb dzz 73 3.325218 2 Br px 16 -2.790910 1 Pb px 33 -2.661857 1 Pb dzz 31 -2.624323 1 Pb dyy 28 -1.809812 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.887805D-01 MO Center= -1.1D+00, 2.6D-06, 2.7D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.172549 1 Pb s 65 -3.460710 2 Br s 5 -3.155328 1 Pb s 73 -2.146068 2 Br px 16 2.077137 1 Pb px 32 -2.058940 1 Pb dyz 37 -1.903676 1 Pb dyy 39 -1.869158 1 Pb dzz 53 -1.318787 1 Pb fxyy 55 -1.315290 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997672D-01 MO Center= -1.0D+00, -4.0D-07, -4.1D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496785 1 Pb dyy 33 -1.496821 1 Pb dzz 37 -0.927117 1 Pb dyy 39 0.928108 1 Pb dzz 25 -0.701911 1 Pb dyy 27 0.701986 1 Pb dzz 122 -0.317680 2 Br fxyy 124 0.317509 2 Br fxzz 106 0.130577 2 Br dyy 108 -0.130711 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.019995D-01 MO Center= 1.8D+00, -1.7D-07, -1.8D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.049453 2 Br py 75 -6.860032 2 Br pz 71 3.731595 2 Br py 125 -3.729548 2 Br fyyy 127 -3.725935 2 Br fyzz 72 -3.631327 2 Br pz 126 3.625538 2 Br fyyz 128 3.629440 2 Br fzzz 80 3.062965 2 Br py 81 -2.980667 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.055977D-01 MO Center= 1.8D+00, 1.7D-05, 1.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.951217 2 Br pz 74 6.764602 2 Br py 72 3.678705 2 Br pz 126 -3.688919 2 Br fyyz 128 -3.684980 2 Br fzzz 71 3.579945 2 Br py 125 -3.585928 2 Br fyyy 127 -3.590221 2 Br fyzz 81 3.032331 2 Br pz 80 2.950921 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194227D-01 MO Center= -1.1D+00, -1.7D-06, -1.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.096348 1 Pb s 5 -20.384767 1 Pb s 37 -11.530495 1 Pb dyy 39 -11.558538 1 Pb dzz 34 -10.423057 1 Pb dxx 28 -3.000187 1 Pb dxx 65 -2.669869 2 Br s 31 -1.916430 1 Pb dyy 33 -1.871111 1 Pb dzz 32 1.670680 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.353283D-01 MO Center= -9.6D-01, -3.5D-07, -3.6D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.163651 1 Pb dxy 74 2.159122 2 Br py 30 -2.105951 1 Pb dxz 75 -2.101654 2 Br pz 35 -1.710771 1 Pb dxy 36 1.665166 1 Pb dxz 125 -1.232635 2 Br fyyy 127 -1.233911 2 Br fyzz 126 1.201182 2 Br fyyz 128 1.199792 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401252D-01 MO Center= -9.7D-01, 4.8D-06, 4.9D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.175697 2 Br pz 30 2.150804 1 Pb dxz 74 2.117604 2 Br py 29 2.093469 1 Pb dxy 36 -1.759705 1 Pb dxz 35 -1.712779 1 Pb dxy 126 -1.268557 2 Br fyyz 128 -1.268952 2 Br fzzz 125 -1.235079 2 Br fyyy 127 -1.234655 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.830112D-01 MO Center= 1.4D+00, -5.1D-06, -5.3D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.148228 1 Pb s 79 -7.627781 2 Br px 73 -7.225796 2 Br px 122 6.061720 2 Br fxyy 124 6.061503 2 Br fxzz 34 -5.124847 1 Pb dxx 5 -4.760892 1 Pb s 103 4.020269 2 Br dxx 65 -3.930233 2 Br s 70 -3.819820 2 Br px Vector 85 Occ=0.000000D+00 E= 1.037275D+00 MO Center= 4.9D-01, -1.1D-06, -1.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.351400 1 Pb s 5 -8.701288 1 Pb s 37 -4.678696 1 Pb dyy 39 -4.679170 1 Pb dzz 34 -4.213685 1 Pb dxx 16 3.218825 1 Pb px 53 -1.847395 1 Pb fxyy 55 -1.847631 1 Pb fxzz 103 -1.809680 2 Br dxx 73 -1.707901 2 Br px Vector 86 Occ=0.000000D+00 E= 1.364847D+00 MO Center= -1.1D+00, -9.0D-08, -9.0D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988328 1 Pb py 15 -3.882387 1 Pb pz 58 -3.408838 1 Pb fyzz 51 -3.390040 1 Pb fxxy 56 -3.396790 1 Pb fyyy 57 3.319293 1 Pb fyyz 52 3.299983 1 Pb fxxz 59 3.306217 1 Pb fzzz 17 2.926557 1 Pb py 18 -2.848798 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.387048D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002854 1 Pb pz 14 3.896492 1 Pb py 52 -3.421149 1 Pb fxxz 57 -3.428987 1 Pb fyyz 59 -3.433802 1 Pb fzzz 51 -3.330253 1 Pb fxxy 56 -3.342702 1 Pb fyyy 58 -3.337480 1 Pb fyzz 18 2.964754 1 Pb pz 17 2.885997 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416984D+00 MO Center= -1.1D-01, -6.7D-08, -7.0D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 27.516108 2 Br s 64 -8.163891 2 Br s 100 -8.144248 2 Br dyy 102 -8.144350 2 Br dzz 97 -7.941674 2 Br dxx 13 -4.929641 1 Pb px 6 4.743827 1 Pb s 50 4.346316 1 Pb fxxx 53 4.332321 1 Pb fxyy 55 4.331671 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.436157D+00 MO Center= 1.6D+00, -1.1D-06, -1.2D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.164397 2 Br s 6 19.887342 1 Pb s 64 -16.291351 2 Br s 97 -16.059345 2 Br dxx 100 -15.574448 2 Br dyy 102 -15.574492 2 Br dzz 103 -7.485606 2 Br dxx 106 -7.253379 2 Br dyy 108 -7.253414 2 Br dzz 66 5.888108 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760732D+00 MO Center= 1.4D+00, 2.2D-06, 2.3D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.513735 2 Br dxy 98 -1.491286 2 Br dxy 93 -1.473049 2 Br dxz 99 1.451204 2 Br dxz 110 -1.352382 2 Br fxxy 111 1.316031 2 Br fxxz 41 -0.830848 1 Pb fxxy 42 0.808509 1 Pb fxxz 104 0.727972 2 Br dxy 105 -0.708404 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766260D+00 MO Center= 1.5D+00, 5.6D-06, 5.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.580399 2 Br dxz 99 -1.559101 2 Br dxz 92 1.537913 2 Br dxy 98 -1.517187 2 Br dxy 111 -1.331287 2 Br fxxz 110 -1.295501 2 Br fxxy 105 0.750309 2 Br dxz 42 -0.739270 1 Pb fxxz 104 0.730140 2 Br dxy 41 -0.719404 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799683D+00 MO Center= 1.1D+00, -7.6D-06, -7.8D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.661593 1 Pb s 113 -4.363891 2 Br fxyz 65 -3.847256 2 Br s 123 2.773347 2 Br fxyz 5 -2.421038 1 Pb s 44 2.215032 1 Pb fxyz 34 -1.807034 1 Pb dxx 73 1.675972 2 Br px 37 -1.649514 1 Pb dyy 39 -1.647712 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801492D+00 MO Center= 1.2D+00, -3.7D-06, -3.8D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.259318 2 Br fxyy 114 -2.260229 2 Br fxzz 122 -1.440884 2 Br fxyy 124 1.439881 2 Br fxzz 43 -1.052991 1 Pb fxyy 45 1.052708 1 Pb fxzz 53 0.515030 1 Pb fxyy 55 -0.514069 1 Pb fxzz 94 -0.425642 2 Br dyy 96 0.425763 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810417D+00 MO Center= 2.0D+00, 4.7D-06, 4.8D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.531813 1 Pb s 95 -2.625479 2 Br dyz 101 2.521889 2 Br dyz 65 -2.469616 2 Br s 5 -1.664260 1 Pb s 34 -1.231108 1 Pb dxx 73 1.211097 2 Br px 37 -1.125070 1 Pb dyy 39 -1.121958 1 Pb dzz 107 -1.005680 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.810981D+00 MO Center= 2.0D+00, -1.5D-08, -2.0D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.295829 2 Br dyy 96 -1.295877 2 Br dzz 100 -1.244945 2 Br dyy 102 1.243596 2 Br dzz 112 0.570818 2 Br fxyy 114 -0.570289 2 Br fxzz 43 -0.541871 1 Pb fxyy 45 0.542011 1 Pb fxzz 106 0.495069 2 Br dyy 108 -0.495562 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823418D+00 MO Center= 1.2D+00, -1.2D-05, -1.2D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.716361 1 Pb s 65 -14.720586 2 Br s 5 -9.481264 1 Pb s 73 7.107355 2 Br px 34 -6.923639 1 Pb dxx 37 -6.379191 1 Pb dyy 39 -6.380649 1 Pb dzz 100 4.931017 2 Br dyy 102 4.922371 2 Br dzz 64 4.513473 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844987D+00 MO Center= 1.5D+00, 2.3D-06, 2.3D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.281149 2 Br dxy 110 1.261849 2 Br fxxy 99 1.246697 2 Br dxz 92 1.227014 2 Br dxy 111 -1.227932 2 Br fxxz 93 -1.194017 2 Br dxz 120 -1.195883 2 Br fxxy 116 1.181386 2 Br fyyz 121 1.163740 2 Br fxxz 117 -1.148378 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848370D+00 MO Center= 1.6D+00, 9.0D-06, 9.3D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.108546 2 Br fyzz 116 1.925666 2 Br fyyz 127 -1.454104 2 Br fyzz 126 -1.336193 2 Br fyyz 115 -0.911027 2 Br fyyy 118 -0.855614 2 Br fzzz 48 0.629861 1 Pb fyzz 47 0.573823 1 Pb fyyz 125 0.524965 2 Br fyyy 128 0.486696 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849315D+00 MO Center= 1.8D+00, -2.9D-06, -3.0D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.146246 2 Br fyyz 117 -1.957671 2 Br fyzz 126 -1.494765 2 Br fyyz 127 1.373478 2 Br fyzz 118 -0.951675 2 Br fzzz 115 0.895459 2 Br fyyy 128 0.538060 2 Br fzzz 125 -0.498717 2 Br fyyy 47 0.463822 1 Pb fyyz 110 -0.427803 2 Br fxxy Vector 100 Occ=0.000000D+00 E= 1.851742D+00 MO Center= 1.6D+00, -8.8D-07, -9.1D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.462208 2 Br fxxz 110 1.422726 2 Br fxxy 121 -1.323921 2 Br fxxz 117 -1.299599 2 Br fyzz 120 -1.288195 2 Br fxxy 116 -1.259911 2 Br fyyz 99 -1.212500 2 Br dxz 98 -1.179751 2 Br dxy 93 1.148996 2 Br dxz 92 1.117961 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871527D+00 MO Center= -6.5D-01, 5.6D-07, 5.7D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.784659 1 Pb fyzz 47 1.642230 1 Pb fyyz 58 -1.087249 1 Pb fyzz 57 -1.007631 1 Pb fyyz 117 -0.823355 2 Br fyzz 116 -0.751765 2 Br fyyz 46 -0.612649 1 Pb fyyy 49 -0.565671 1 Pb fzzz 127 0.557991 2 Br fyzz 126 0.509700 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873888D+00 MO Center= -7.1D-01, 3.7D-07, 3.8D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837987 1 Pb fyyz 48 -1.694956 1 Pb fyzz 57 -0.937325 1 Pb fyyz 116 -0.862240 2 Br fyyz 58 0.853013 1 Pb fyzz 117 0.801648 2 Br fyzz 126 0.593334 2 Br fyyz 49 -0.585500 1 Pb fzzz 127 -0.552547 2 Br fyzz 46 0.537059 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902322D+00 MO Center= -9.7D-03, 1.8D-06, 1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.529324 1 Pb fxyz 113 3.188110 2 Br fxyz 123 -2.363398 2 Br fxyz 54 -2.178519 1 Pb fxyz 65 1.426875 2 Br s 6 -1.019106 1 Pb s 73 -0.965365 2 Br px 70 -0.554824 2 Br px 102 -0.503769 2 Br dzz 100 -0.494401 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903664D+00 MO Center= -4.6D-02, 2.4D-06, 2.5D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.782256 1 Pb fxyy 45 -1.782246 1 Pb fxzz 112 1.594754 2 Br fxyy 114 -1.594861 2 Br fxzz 122 -1.184115 2 Br fxyy 124 1.184022 2 Br fxzz 53 -1.103252 1 Pb fxyy 55 1.103309 1 Pb fxzz 100 -0.173314 2 Br dyy 102 0.173386 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.984829D+00 MO Center= 5.3D-01, -4.5D-07, -4.6D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.467635 1 Pb s 5 -27.635035 1 Pb s 37 -20.125299 1 Pb dyy 39 -20.125367 1 Pb dzz 34 -19.426471 1 Pb dxx 65 -9.772545 2 Br s 31 -8.372817 1 Pb dyy 33 -8.372851 1 Pb dzz 28 -8.210196 1 Pb dxx 4 -8.148774 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.005010D+00 MO Center= 2.5D-01, -3.2D-07, -3.3D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.278699 2 Br fxxy 111 -2.217353 2 Br fxxz 74 -1.618156 2 Br py 75 1.574600 2 Br pz 41 -1.535889 1 Pb fxxy 42 1.494541 1 Pb fxxz 51 1.099607 1 Pb fxxy 52 -1.070008 1 Pb fxxz 120 -1.069502 2 Br fxxy 121 1.040706 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.022007D+00 MO Center= 6.4D-02, -2.5D-06, -2.6D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.177105 2 Br fxxz 110 2.118493 2 Br fxxy 75 -1.699199 2 Br pz 74 -1.653448 2 Br py 42 -1.618236 1 Pb fxxz 41 -1.574670 1 Pb fxxy 52 1.110260 1 Pb fxxz 51 1.080365 1 Pb fxxy 126 1.024252 2 Br fyyz 128 1.017971 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.025025D+00 MO Center= 6.8D-01, 6.6D-07, 6.8D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.216043 1 Pb s 5 -25.347106 1 Pb s 34 -18.945884 1 Pb dxx 37 -18.703088 1 Pb dyy 39 -18.703269 1 Pb dzz 65 -11.151137 2 Br s 28 -8.079686 1 Pb dxx 4 -7.976037 1 Pb s 31 -7.706813 1 Pb dyy 33 -7.706754 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135358D+00 MO Center= 2.1D+00, 1.9D-07, 2.0D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204713 2 Br py 75 -18.682563 2 Br pz 71 10.996560 2 Br py 72 -10.697579 2 Br pz 77 -6.402548 2 Br py 78 6.228471 2 Br pz 120 -6.159375 2 Br fxxy 125 -6.063613 2 Br fyyy 127 -6.062445 2 Br fyzz 121 5.991910 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137561D+00 MO Center= 2.1D+00, 2.9D-06, 3.0D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182832 2 Br pz 74 18.661269 2 Br py 72 10.984487 2 Br pz 71 10.685829 2 Br py 78 -6.397236 2 Br pz 77 -6.223302 2 Br py 121 -6.154087 2 Br fxxz 126 -6.062269 2 Br fyyz 128 -6.060810 2 Br fzzz 120 -5.986764 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.179497D+00 MO Center= 2.0D-01, 3.3D-07, 3.4D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.101778 1 Pb s 73 14.243529 2 Br px 70 8.179311 2 Br px 122 -6.265149 2 Br fxyy 124 -6.265945 2 Br fxzz 5 -5.413418 1 Pb s 79 5.239002 2 Br px 76 -4.980717 2 Br px 109 -4.694054 2 Br fxxx 119 -4.102442 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255089D+00 MO Center= 1.7D+00, -1.2D-06, -1.2D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.520416 2 Br px 6 -14.470625 1 Pb s 70 13.428223 2 Br px 65 12.127472 2 Br s 119 -8.557650 2 Br fxxx 76 -7.774378 2 Br px 112 -7.149516 2 Br fxyy 114 -7.149906 2 Br fxzz 122 -6.813952 2 Br fxyy 124 -6.813580 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892264D+00 MO Center= -1.1D+00, -3.2D-10, 2.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050599 1 Pb py 15 -5.887847 1 Pb pz 56 -3.266701 1 Pb fyyy 58 -3.275338 1 Pb fyzz 51 -3.249857 1 Pb fxxy 57 3.187958 1 Pb fyyz 59 3.178585 1 Pb fzzz 52 3.162437 1 Pb fxxz 41 -2.501402 1 Pb fxxy 46 -2.499631 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925587D+00 MO Center= -1.1D+00, -5.1D-07, -5.3D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032456 1 Pb pz 14 5.870207 1 Pb py 52 -3.244137 1 Pb fxxz 57 -3.247976 1 Pb fyyz 59 -3.257469 1 Pb fzzz 51 -3.156887 1 Pb fxxy 56 -3.170128 1 Pb fyyy 58 -3.159823 1 Pb fyzz 47 -2.506104 1 Pb fyyz 42 -2.490619 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952924D+00 MO Center= -1.0D+00, 2.8D-07, 2.9D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.777368 1 Pb px 50 -4.989628 1 Pb fxxx 53 -4.997773 1 Pb fxyy 55 -4.997525 1 Pb fxzz 6 -4.221257 1 Pb s 40 -3.581547 1 Pb fxxx 43 -3.597883 1 Pb fxyy 45 -3.598556 1 Pb fxzz 16 3.357089 1 Pb px 5 2.210803 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251197D+00 MO Center= 1.7D+00, 2.2D-05, 2.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.609947 2 Br px 70 14.767349 2 Br px 109 -9.964296 2 Br fxxx 112 -9.967921 2 Br fxyy 114 -9.967915 2 Br fxzz 122 -6.971506 2 Br fxyy 124 -6.971515 2 Br fxzz 119 -6.892043 2 Br fxxx 76 -6.411974 2 Br px 65 6.198914 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295648D+00 MO Center= 2.1D+00, 2.7D-09, -2.2D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.456336 2 Br py 75 -26.734019 2 Br pz 71 14.669151 2 Br py 72 -14.283238 2 Br pz 110 -9.940774 2 Br fxxy 115 -9.942681 2 Br fyyy 117 -9.942273 2 Br fyzz 111 9.679253 2 Br fxxz 116 9.680683 2 Br fyyz 118 9.681119 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296645D+00 MO Center= 2.1D+00, -4.1D-05, -4.2D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.477241 2 Br pz 74 26.754346 2 Br py 72 14.681167 2 Br pz 71 14.294922 2 Br py 111 -9.946844 2 Br fxxz 116 -9.948608 2 Br fyyz 118 -9.948371 2 Br fzzz 110 -9.685155 2 Br fxxy 115 -9.686634 2 Br fyyy 117 -9.686896 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349350D+00 MO Center= 2.4D+00, 1.9D-05, 2.0D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.498066 2 Br px 70 16.378178 2 Br px 109 -10.814851 2 Br fxxx 112 -10.838530 2 Br fxyy 114 -10.838570 2 Br fxzz 119 -8.077606 2 Br fxxx 122 -8.005352 2 Br fxyy 124 -8.005318 2 Br fxzz 76 -7.307928 2 Br px 62 -4.904706 2 Br s Vector 120 Occ=0.000000D+00 E= 4.928371D+00 MO Center= -9.5D-01, -2.1D-09, -2.5D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.125459 1 Pb s 4 -29.262494 1 Pb s 37 -19.708569 1 Pb dyy 39 -19.708535 1 Pb dzz 34 -19.222497 1 Pb dxx 5 -17.043929 1 Pb s 3 13.274585 1 Pb s 28 -11.322637 1 Pb dxx 31 -11.219522 1 Pb dyy 33 -11.219656 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.035034D+00 MO Center= 2.1D+00, -4.0D-08, -4.1D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.292070 2 Br s 65 41.243473 2 Br s 62 35.906083 2 Br s 64 -20.627487 2 Br s 97 -18.457197 2 Br dxx 100 -18.329163 2 Br dyy 102 -18.329161 2 Br dzz 94 -13.290679 2 Br dyy 96 -13.290683 2 Br dzz 91 -13.220157 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514251D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.412789 1 Pb s 6 -37.205622 1 Pb s 5 29.368523 1 Pb s 3 -19.048014 1 Pb s 22 -16.195491 1 Pb dxx 25 -16.181287 1 Pb dyy 27 -16.181277 1 Pb dzz 37 8.899423 1 Pb dyy 39 8.899416 1 Pb dzz 34 8.669167 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901382D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176917 1 Pb py 15 -1.145171 1 Pb pz 8 -1.031019 1 Pb py 9 1.003209 1 Pb pz 41 -0.705281 1 Pb fxxy 46 -0.704488 1 Pb fyyy 48 -0.704257 1 Pb fyzz 42 0.686257 1 Pb fxxz 47 0.685242 1 Pb fyyz 49 0.685491 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902146D+01 MO Center= -1.1D+00, 8.5D-09, 8.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178254 1 Pb pz 14 1.146472 1 Pb py 9 -1.031122 1 Pb pz 8 -1.003309 1 Pb py 42 -0.705911 1 Pb fxxz 47 -0.705262 1 Pb fyyz 49 -0.705096 1 Pb fzzz 41 -0.686870 1 Pb fxxy 46 -0.686072 1 Pb fyyy 48 -0.686253 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904048D+01 MO Center= -1.1D+00, 1.8D-09, 1.8D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720620 1 Pb px 7 -1.439709 1 Pb px 6 -1.391474 1 Pb s 40 -1.011927 1 Pb fxxx 43 -1.012137 1 Pb fxyy 45 -1.012146 1 Pb fxzz 10 0.927061 1 Pb px 50 -0.926510 1 Pb fxxx 53 -0.927834 1 Pb fxyy 55 -0.927829 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677180D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.904622 1 Pb s 5 25.651404 1 Pb s 22 -14.749081 1 Pb dxx 25 -14.744150 1 Pb dyy 27 -14.744149 1 Pb dzz 6 -14.607342 1 Pb s 2 -14.152364 1 Pb s 3 -10.633019 1 Pb s 1 6.410348 1 Pb s 37 3.490099 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849840D+01 MO Center= 2.1D+00, 7.4D-11, 7.7D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.588570 2 Br s 85 -15.974380 2 Br dxx 88 -15.973433 2 Br dyy 90 -15.973433 2 Br dzz 61 15.314288 2 Br s 64 13.081270 2 Br s 63 5.272275 2 Br s 91 -4.103680 2 Br dxx 94 -4.109426 2 Br dyy 96 -4.109426 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323918D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.205675 1 Pb s 5 11.032373 1 Pb s 2 -7.499762 1 Pb s 22 -6.373362 1 Pb dxx 25 -6.371713 1 Pb dyy 27 -6.371712 1 Pb dzz 6 -5.125042 1 Pb s 1 4.916679 1 Pb s 3 -4.036254 1 Pb s 37 1.223880 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856365D+02 MO Center= 2.1D+00, -4.0D-12, -4.1D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025555 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359303D+01 MO Center= 2.1D+00, -4.1D-09, -4.2D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050549 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741580D+01 MO Center= 2.1D+00, -1.0D-10, -1.1D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741489D+01 MO Center= 2.1D+00, -1.3D-10, -1.3D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716983 2 Br py 69 -0.697670 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741472D+01 MO Center= 2.1D+00, 3.7D-09, 3.8D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716983 2 Br pz 68 0.697670 2 Br py Vector 6 Occ=1.000000D+00 E=-9.247125D+00 MO Center= 2.1D+00, -6.7D-08, -6.8D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943966 2 Br s 64 0.059301 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.070138D+00 MO Center= 2.1D+00, -2.4D-08, -2.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023692 2 Br px 73 0.093203 2 Br px 112 -0.034902 2 Br fxyy 114 -0.034904 2 Br fxzz 109 -0.033827 2 Br fxxx 76 0.027283 2 Br px 119 -0.025259 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.061035D+00 MO Center= 2.1D+00, -2.3D-08, -2.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726478 2 Br py 72 -0.706910 2 Br pz 74 0.051530 2 Br py 75 -0.050142 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060513D+00 MO Center= 2.1D+00, 3.4D-08, 3.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726422 2 Br pz 71 0.706856 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968776D+00 MO Center= -1.1D+00, 6.4D-09, 6.3D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000213 1 Pb s 2 0.961988 1 Pb s 4 -0.415559 1 Pb s 1 -0.295777 1 Pb s 6 -0.190580 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044979 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040917 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771346D+00 MO Center= -1.1D+00, -2.4D-09, -2.0D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802445 1 Pb py 12 -0.780828 1 Pb pz 8 -0.201280 1 Pb py 9 0.195858 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770772D+00 MO Center= -1.1D+00, 2.8D-09, 2.9D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280861 1 Pb px 13 0.025497 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754327D+00 MO Center= -1.1D+00, -1.4D-08, -1.4D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803966 1 Pb pz 11 0.782308 1 Pb py 9 -0.201611 1 Pb pz 8 -0.196180 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107608D+00 MO Center= 2.1D+00, 8.1D-09, 8.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971330 2 Br dxx 88 -0.485975 2 Br dyy 90 -0.485349 2 Br dzz 91 0.064459 2 Br dxx 94 -0.045272 2 Br dyy 96 -0.045223 2 Br dzz 65 0.038964 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102443D+00 MO Center= 2.1D+00, 3.3D-09, 3.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206106 2 Br dxy 87 -1.173620 2 Br dxz 92 0.089139 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.102025D+00 MO Center= 2.1D+00, 1.8D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206131 2 Br dxz 86 1.173644 2 Br dxy 93 0.089074 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090413D+00 MO Center= 2.1D+00, 1.7D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045916 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090410D+00 MO Center= 2.1D+00, 1.8D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681232 2 Br dyz 95 0.126645 2 Br dyz 90 0.029584 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216635D+00 MO Center= -1.1D+00, 1.2D-08, 1.2D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791539 1 Pb dxx 26 0.786101 1 Pb dyz 25 -0.406414 1 Pb dyy 27 -0.384944 1 Pb dzz 28 0.128021 1 Pb dxx 32 0.122761 1 Pb dyz 31 -0.062261 1 Pb dyy 33 -0.058908 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216172D+00 MO Center= -1.1D+00, 2.1D-08, 2.1D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134112 1 Pb dxy 24 -1.103560 1 Pb dxz 29 0.177575 1 Pb dxy 30 -0.172791 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199404D+00 MO Center= -1.1D+00, 4.5D-08, 4.6D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794473 1 Pb dyy 27 -0.794473 1 Pb dzz 31 0.118050 1 Pb dyy 33 -0.118050 1 Pb dzz 26 0.043397 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199039D+00 MO Center= -1.1D+00, 1.3D-07, 1.4D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138902 1 Pb dxz 23 1.108221 1 Pb dxy 30 0.170107 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194277D+00 MO Center= -1.1D+00, 2.5D-08, 2.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378687 1 Pb dyz 22 -0.456854 1 Pb dxx 27 0.244281 1 Pb dzz 25 0.206627 1 Pb dyy 32 0.203354 1 Pb dyz 6 -0.093262 1 Pb s 28 -0.058711 1 Pb dxx 33 0.045988 1 Pb dzz 31 0.040434 1 Pb dyy 3 0.026932 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004311D+00 MO Center= 2.0D+00, -2.5D-07, -2.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600781 2 Br s 65 0.305152 2 Br s 64 0.265449 2 Br s 5 0.043510 1 Pb s 22 -0.043150 1 Pb dxx 3 -0.040861 1 Pb s 62 -0.035607 2 Br s 73 -0.030184 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395061D-01 MO Center= -9.8D-01, 1.5D-06, 1.5D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407641 1 Pb s 3 -0.716553 1 Pb s 5 0.490663 1 Pb s 2 0.446510 1 Pb s 4 -0.320134 1 Pb s 37 -0.241537 1 Pb dyy 39 -0.241504 1 Pb dzz 34 -0.229110 1 Pb dxx 1 -0.122489 1 Pb s 33 -0.095290 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.485109D-01 MO Center= 2.0D+00, -2.0D-07, -2.1D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285083 2 Br py 75 -0.277405 2 Br pz 77 0.251394 2 Br py 78 -0.244623 2 Br pz 80 0.177544 2 Br py 81 -0.172762 2 Br pz 71 -0.077083 2 Br py 120 0.075435 2 Br fxxy 72 0.075007 2 Br pz 121 -0.073404 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.468537D-01 MO Center= 2.0D+00, 9.5D-07, 9.6D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295613 2 Br pz 74 0.287651 2 Br py 78 0.249219 2 Br pz 77 0.242507 2 Br py 81 0.178717 2 Br pz 80 0.173904 2 Br py 72 -0.071788 2 Br pz 121 0.070292 2 Br fxxz 71 -0.069855 2 Br py 120 0.068399 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.783942D-01 MO Center= 1.3D+00, 4.8D-07, 4.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315442 1 Pb px 76 -0.291497 2 Br px 6 -0.275969 1 Pb s 79 -0.215802 2 Br px 10 -0.201083 1 Pb px 73 -0.198625 2 Br px 70 0.148008 2 Br px 119 -0.117068 2 Br fxxx 13 0.114223 1 Pb px 3 0.104016 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912412D-01 MO Center= -1.0D+00, 1.0D-06, 1.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485397 1 Pb py 18 -0.472319 1 Pb pz 11 -0.287013 1 Pb py 12 0.279281 1 Pb pz 20 0.182747 1 Pb py 21 -0.177824 1 Pb pz 14 0.164936 1 Pb py 15 -0.160492 1 Pb pz 8 0.060606 1 Pb py 74 -0.059770 2 Br py Vector 30 Occ=0.000000D+00 E=-2.725656D-01 MO Center= -1.1D+00, 4.1D-06, 4.2D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647168 1 Pb pz 17 0.629735 1 Pb py 12 -0.268164 1 Pb pz 11 -0.260939 1 Pb py 21 0.199627 1 Pb pz 20 0.194249 1 Pb py 15 0.184581 1 Pb pz 14 0.179609 1 Pb py 57 -0.165063 1 Pb fyyz 58 -0.163433 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.462241D-01 MO Center= -5.3D-01, -6.5D-06, -6.7D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.932001 1 Pb s 16 0.677800 1 Pb px 10 -0.357619 1 Pb px 19 0.341641 1 Pb px 79 0.303436 2 Br px 65 -0.262720 2 Br s 34 -0.247587 1 Pb dxx 37 -0.207453 1 Pb dyy 39 -0.208039 1 Pb dzz 13 0.199597 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357775D-01 MO Center= -1.2D-01, 2.2D-05, 2.3D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.878813 1 Pb s 66 -3.047402 2 Br s 5 -1.121601 1 Pb s 39 -1.097783 1 Pb dzz 37 -1.088916 1 Pb dyy 82 0.806448 2 Br px 34 -0.795322 1 Pb dxx 106 0.733885 2 Br dyy 108 0.733229 2 Br dzz 103 0.594929 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.773192D-02 MO Center= 3.1D+00, 9.3D-05, 9.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.757555 1 Pb s 66 1.460529 2 Br s 82 0.924804 2 Br px 5 -0.706825 1 Pb s 73 -0.671534 2 Br px 79 -0.639121 2 Br px 39 -0.630337 1 Pb dzz 37 -0.621882 1 Pb dyy 119 0.329644 2 Br fxxx 38 -0.309714 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.305259D-02 MO Center= 1.7D+00, 2.8D-06, 7.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920648 2 Br py 84 -0.896107 2 Br pz 80 -0.639551 2 Br py 81 0.622487 2 Br pz 74 -0.500874 2 Br py 75 0.487488 2 Br pz 17 -0.328368 1 Pb py 18 0.319569 1 Pb pz 125 0.255817 2 Br fyyy 127 0.256227 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.287367D-02 MO Center= 1.6D+00, -9.9D-05, -1.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919504 2 Br pz 83 0.894991 2 Br py 81 -0.582547 2 Br pz 80 -0.567033 2 Br py 36 0.453378 1 Pb dxz 35 0.441235 1 Pb dxy 75 -0.377770 2 Br pz 74 -0.367733 2 Br py 126 0.200695 2 Br fyyz 128 0.201542 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.497573D-02 MO Center= -1.7D+00, -2.3D-05, -2.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674678 1 Pb px 16 -0.890260 1 Pb px 103 -0.677058 2 Br dxx 79 0.607009 2 Br px 6 0.602366 1 Pb s 10 0.253132 1 Pb px 73 0.252125 2 Br px 66 0.239445 2 Br s 122 -0.237675 2 Br fxyy 124 -0.237830 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.682222D-02 MO Center= -1.3D+00, -1.6D-05, -1.6D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018757 1 Pb py 21 -0.991325 1 Pb pz 17 -0.820375 1 Pb py 18 0.798285 1 Pb pz 35 -0.621626 1 Pb dxy 36 0.604890 1 Pb dxz 104 0.344314 2 Br dxy 105 -0.335043 2 Br dxz 83 -0.269327 2 Br py 84 0.262071 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909476D-02 MO Center= -7.4D-01, -3.0D-06, -2.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793416 1 Pb dxz 35 0.772051 1 Pb dxy 21 -0.681027 1 Pb pz 20 -0.662695 1 Pb py 18 0.507720 1 Pb pz 17 0.494054 1 Pb py 105 -0.414487 2 Br dxz 104 -0.403327 2 Br dxy 81 0.265419 2 Br pz 80 0.258272 2 Br py Vector 39 Occ=0.000000D+00 E=-3.806058D-02 MO Center= -6.8D-01, 1.7D-05, 1.7D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925243 1 Pb dyy 39 -0.925162 1 Pb dzz 106 0.236907 2 Br dyy 108 -0.236894 2 Br dzz 31 -0.200870 1 Pb dyy 33 0.200870 1 Pb dzz 25 -0.144959 1 Pb dyy 27 0.144961 1 Pb dzz 38 0.050628 1 Pb dyz 122 -0.035228 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.573602D-02 MO Center= -3.8D-01, 1.8D-05, 1.8D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726013 1 Pb dyz 6 -1.285259 1 Pb s 5 0.832197 1 Pb s 66 -0.690962 2 Br s 39 0.604006 1 Pb dzz 82 0.575361 2 Br px 37 0.556768 1 Pb dyy 107 0.456096 2 Br dyz 32 -0.365758 1 Pb dyz 34 0.345384 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.259946D-02 MO Center= 8.9D-01, -9.8D-06, -9.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.801028 1 Pb py 21 0.779453 1 Pb pz 17 0.731862 1 Pb py 18 -0.712152 1 Pb pz 35 -0.653225 1 Pb dxy 36 0.635630 1 Pb dxz 83 0.565246 2 Br py 84 -0.550019 2 Br pz 104 0.505032 2 Br dxy 105 -0.491430 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.527065D-03 MO Center= 4.0D-01, 1.7D-05, 1.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015617 1 Pb pz 20 0.988262 1 Pb py 18 -0.839716 1 Pb pz 17 -0.817096 1 Pb py 84 -0.594372 2 Br pz 83 -0.578364 2 Br py 36 0.515458 1 Pb dxz 35 0.501574 1 Pb dxy 105 -0.365319 2 Br dxz 104 -0.355478 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.914563D-02 MO Center= 2.7D-01, -4.3D-06, -4.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.378123 1 Pb s 65 -2.170935 2 Br s 37 -1.934011 1 Pb dyy 39 -1.926321 1 Pb dzz 5 -1.839311 1 Pb s 82 -0.797770 2 Br px 16 0.691112 1 Pb px 100 0.485076 2 Br dyy 102 0.485065 2 Br dzz 64 0.464008 2 Br s Vector 44 Occ=0.000000D+00 E= 4.978071D-02 MO Center= 1.7D+00, 2.6D-06, 2.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.791821 2 Br dyy 108 -0.791842 2 Br dzz 37 -0.421487 1 Pb dyy 39 0.421511 1 Pb dzz 94 0.099046 2 Br dyy 96 -0.099049 2 Br dzz 53 0.086619 1 Pb fxyy 55 -0.086619 1 Pb fxzz 88 -0.081625 2 Br dyy 90 0.081626 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.137588D-02 MO Center= 1.5D+00, 2.8D-06, 2.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.531284 2 Br dyz 38 -0.894266 1 Pb dyz 65 0.555034 2 Br s 6 -0.444236 1 Pb s 66 0.322228 2 Br s 106 -0.233577 2 Br dyy 37 0.220414 1 Pb dyy 39 0.195950 1 Pb dzz 95 0.191412 2 Br dyz 108 -0.191678 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.257464D-02 MO Center= 1.5D+00, -4.2D-05, -4.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.152868 1 Pb s 66 2.083334 2 Br s 65 1.888582 2 Br s 103 -1.783346 2 Br dxx 34 -1.562902 1 Pb dxx 5 -1.324345 1 Pb s 16 1.251144 1 Pb px 19 -1.094135 1 Pb px 37 -0.961929 1 Pb dyy 39 -0.959645 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.134472D-01 MO Center= 1.1D+00, -7.4D-05, -7.6D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.689769 1 Pb s 66 5.587328 2 Br s 5 -3.649926 1 Pb s 65 3.290415 2 Br s 37 -2.917100 1 Pb dyy 39 -2.914657 1 Pb dzz 34 -2.701969 1 Pb dxx 106 -2.465866 2 Br dyy 108 -2.467483 2 Br dzz 103 -1.600085 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.138608D-01 MO Center= 8.5D-01, 4.2D-05, 4.3D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.408354 1 Pb dxz 35 1.370426 1 Pb dxy 105 1.352165 2 Br dxz 104 1.315750 2 Br dxy 84 -0.475746 2 Br pz 83 -0.462934 2 Br py 21 0.441600 1 Pb pz 20 0.429707 1 Pb py 30 -0.277218 1 Pb dxz 29 -0.269752 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.201551D-01 MO Center= 7.6D-01, -2.4D-06, -2.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.376941 1 Pb dxy 36 -1.339859 1 Pb dxz 104 1.296483 2 Br dxy 105 -1.261567 2 Br dxz 83 -0.508372 2 Br py 20 0.492596 1 Pb py 84 0.494682 2 Br pz 21 -0.479331 1 Pb pz 74 0.336240 2 Br py 75 -0.327184 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.433512D-01 MO Center= 1.4D+00, 3.0D-05, 3.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.145644 1 Pb s 34 -4.192778 1 Pb dxx 5 -3.803351 1 Pb s 37 -2.588780 1 Pb dyy 39 -2.586962 1 Pb dzz 65 -2.018749 2 Br s 103 1.887472 2 Br dxx 73 1.670154 2 Br px 66 -1.330953 2 Br s 82 -1.188094 2 Br px Vector 51 Occ=0.000000D+00 E= 1.814539D-01 MO Center= 1.9D+00, 1.0D-06, 1.5D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880508 2 Br py 81 -2.802788 2 Br pz 74 2.257684 2 Br py 75 -2.196767 2 Br pz 125 -1.576514 2 Br fyyy 127 -1.574460 2 Br fyzz 126 1.531806 2 Br fyyz 128 1.534035 2 Br fzzz 120 -1.514276 2 Br fxxy 121 1.473418 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823212D-01 MO Center= 2.0D+00, 2.4D-05, 2.4D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912961 2 Br pz 80 2.834370 2 Br py 75 2.303856 2 Br pz 74 2.241701 2 Br py 126 -1.602142 2 Br fyyz 128 -1.599798 2 Br fzzz 125 -1.556570 2 Br fyyy 127 -1.559116 2 Br fyzz 121 -1.538686 2 Br fxxz 120 -1.497173 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723765D-01 MO Center= 2.2D-01, -6.4D-06, -6.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.183867 1 Pb s 79 -5.771920 2 Br px 34 -4.829154 1 Pb dxx 5 -4.159398 1 Pb s 37 -2.689791 1 Pb dyy 39 -2.688661 1 Pb dzz 73 -2.677473 2 Br px 103 2.415520 2 Br dxx 119 2.342506 2 Br fxxx 122 2.274765 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.175121D-01 MO Center= -1.1D+00, -4.8D-07, -4.9D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.378141 1 Pb pz 17 3.287191 1 Pb py 52 -1.752858 1 Pb fxxz 51 -1.705666 1 Pb fxxy 59 -1.575760 1 Pb fzzz 56 -1.536822 1 Pb fyyy 57 -1.451647 1 Pb fyyz 58 -1.402106 1 Pb fyzz 21 -1.220158 1 Pb pz 20 -1.187307 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.229009D-01 MO Center= -2.4D-01, 2.9D-06, 2.9D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.195842 1 Pb px 79 3.456076 2 Br px 6 -3.253483 1 Pb s 65 -3.237345 2 Br s 34 2.905724 1 Pb dxx 50 -2.011135 1 Pb fxxx 5 1.944576 1 Pb s 53 -1.165177 1 Pb fxyy 55 -1.168073 1 Pb fxzz 122 -1.053938 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490770D-01 MO Center= -1.1D+00, -5.8D-08, -5.2D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269968 1 Pb py 18 -3.181930 1 Pb pz 51 -1.689666 1 Pb fxxy 52 1.644175 1 Pb fxxz 58 -1.563662 1 Pb fyzz 57 1.535795 1 Pb fyyz 56 -1.394825 1 Pb fyyy 59 1.352528 1 Pb fzzz 20 -1.110142 1 Pb py 21 1.080253 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.206024D-01 MO Center= 6.3D-01, 7.5D-07, 7.7D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.312041 2 Br fxxy 121 -1.276692 2 Br fxxz 51 1.075346 1 Pb fxxy 52 -1.046374 1 Pb fxxz 104 0.960604 2 Br dxy 105 -0.934724 2 Br dxz 74 -0.825091 2 Br py 75 0.802860 2 Br pz 98 -0.786105 2 Br dxy 99 0.764925 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.288845D-01 MO Center= 8.9D-01, 3.2D-05, 3.3D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.300080 2 Br fxxz 120 1.265053 2 Br fxxy 105 1.084463 2 Br dxz 104 1.055245 2 Br dxy 52 0.977216 1 Pb fxxz 99 -0.967515 2 Br dxz 51 0.950888 1 Pb fxxy 98 -0.941448 2 Br dxy 75 -0.820702 2 Br pz 74 -0.798593 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386994D-01 MO Center= 1.3D-01, -1.3D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.825433 1 Pb px 54 2.551205 1 Pb fxyz 79 1.575650 2 Br px 103 -1.260671 2 Br dxx 53 -1.103210 1 Pb fxyy 65 -1.096807 2 Br s 55 -1.033490 1 Pb fxzz 34 0.949759 1 Pb dxx 101 -0.917200 2 Br dyz 123 -0.843644 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.436500D-01 MO Center= 1.5D-02, -1.5D-06, -1.5D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.425535 1 Pb fxyy 55 -1.425581 1 Pb fxzz 100 -0.603263 2 Br dyy 102 0.603268 2 Br dzz 122 -0.484001 2 Br fxyy 124 0.483990 2 Br fxzz 106 0.396024 2 Br dyy 108 -0.396008 2 Br dzz 43 0.217455 1 Pb fxyy 45 -0.217462 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.548345D-01 MO Center= 8.8D-01, -1.1D-05, -1.2D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.035746 1 Pb px 6 3.095446 1 Pb s 79 2.053803 2 Br px 103 -1.851208 2 Br dxx 55 -1.546365 1 Pb fxzz 53 -1.512832 1 Pb fxyy 65 -1.380406 2 Br s 5 -1.267901 1 Pb s 97 1.269013 2 Br dxx 54 -1.228579 1 Pb fxyz Vector 62 Occ=0.000000D+00 E= 4.730988D-01 MO Center= -8.1D-01, -1.7D-06, -1.7D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.476607 1 Pb fyyz 58 -1.351926 1 Pb fyzz 59 -0.586394 1 Pb fzzz 56 0.547491 1 Pb fyyy 98 0.465071 2 Br dxy 99 -0.452326 2 Br dxz 104 -0.411848 2 Br dxy 105 0.400563 2 Br dxz 47 0.227104 1 Pb fyyz 48 -0.207395 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731954D-01 MO Center= -9.0D-01, -1.3D-06, -1.3D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.631638 1 Pb fyzz 57 1.508799 1 Pb fyyz 56 -0.463218 1 Pb fyyy 59 -0.419983 1 Pb fzzz 99 0.374835 2 Br dxz 98 0.364468 2 Br dxy 105 -0.328249 2 Br dxz 104 -0.319168 2 Br dxy 48 0.260935 1 Pb fyzz 47 0.241774 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.794670D-01 MO Center= 1.4D+00, 2.6D-06, 2.7D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984789 2 Br dyy 102 -0.984775 2 Br dzz 53 0.884980 1 Pb fxyy 55 -0.885141 1 Pb fxzz 106 -0.824889 2 Br dyy 108 0.824990 2 Br dzz 122 -0.495606 2 Br fxyy 124 0.495613 2 Br fxzz 43 0.137597 1 Pb fxyy 45 -0.137624 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.800289D-01 MO Center= 1.4D+00, 1.1D-06, 1.1D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.930498 2 Br dyz 54 1.792774 1 Pb fxyz 107 -1.620667 2 Br dyz 123 -1.003345 2 Br fxyz 6 -0.557517 1 Pb s 16 -0.471305 1 Pb px 65 0.306665 2 Br s 44 0.277493 1 Pb fxyz 89 -0.263699 2 Br dyz 97 -0.261792 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.882216D-01 MO Center= 1.3D+00, -8.0D-07, -8.3D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.444281 2 Br dxy 99 -1.405376 2 Br dxz 104 -1.188498 2 Br dxy 105 1.156483 2 Br dxz 56 -0.488653 1 Pb fyyy 59 0.489513 1 Pb fzzz 74 -0.463583 2 Br py 51 0.457621 1 Pb fxxy 75 0.451097 2 Br pz 120 0.449980 2 Br fxxy Vector 67 Occ=0.000000D+00 E= 4.941322D-01 MO Center= 1.2D+00, 5.5D-07, 5.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.362613 2 Br dxz 98 1.325909 2 Br dxy 105 -1.103940 2 Br dxz 104 -1.074203 2 Br dxy 58 -0.704814 1 Pb fyzz 57 -0.690918 1 Pb fyyz 121 0.615799 2 Br fxxz 120 0.599210 2 Br fxxy 52 0.574209 1 Pb fxxz 51 0.558742 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.969141D-01 MO Center= 1.3D+00, -1.5D-05, -1.5D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.471708 2 Br s 73 3.960609 2 Br px 6 2.735416 1 Pb s 97 -2.639131 2 Br dxx 119 -2.363888 2 Br fxxx 70 2.078253 2 Br px 64 -2.042107 2 Br s 66 2.023278 2 Br s 79 1.839494 2 Br px 106 -1.774481 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.354506D-01 MO Center= 2.1D+00, 1.9D-06, 2.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881792 2 Br fyzz 126 1.860152 2 Br fyyz 125 0.604516 2 Br fyyy 128 -0.595857 2 Br fzzz 117 0.251229 2 Br fyzz 116 -0.247546 2 Br fyyz 115 -0.094656 2 Br fyyy 118 0.094124 2 Br fzzz 58 0.080895 1 Pb fyzz 57 -0.079510 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.354516D-01 MO Center= 2.1D+00, 1.8D-06, 1.9D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.849082 2 Br fyyz 127 1.825177 2 Br fyzz 128 -0.637222 2 Br fzzz 125 -0.630826 2 Br fyyy 116 -0.266906 2 Br fyyz 117 -0.264308 2 Br fyzz 57 -0.090196 1 Pb fyyz 58 -0.089469 1 Pb fyzz 118 0.078978 2 Br fzzz 115 0.077360 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.389968D-01 MO Center= 1.8D+00, 1.5D-06, 1.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.020981 2 Br fxyy 124 -2.020539 2 Br fxzz 53 0.623910 1 Pb fxyy 55 -0.623389 1 Pb fxzz 112 -0.265243 2 Br fxyy 114 0.265942 2 Br fxzz 43 0.155513 1 Pb fxyy 45 -0.155356 1 Pb fxzz 123 0.127532 2 Br fxyz 31 0.126380 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.390859D-01 MO Center= 1.7D+00, 1.8D-06, 1.9D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.030043 2 Br fxyz 6 -1.390820 1 Pb s 54 1.245174 1 Pb fxyz 5 0.631194 1 Pb s 65 -0.569987 2 Br s 113 -0.529331 2 Br fxyz 34 0.425510 1 Pb dxx 39 0.354077 1 Pb dzz 37 0.351918 1 Pb dyy 44 0.309335 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.218408D-01 MO Center= -3.5D-01, 3.3D-06, 3.4D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.191077 1 Pb s 5 -28.129087 1 Pb s 34 -16.599526 1 Pb dxx 37 -16.126703 1 Pb dyy 39 -16.128698 1 Pb dzz 65 13.278366 2 Br s 64 -3.953778 2 Br s 28 -3.687357 1 Pb dxx 31 -3.616892 1 Pb dyy 33 -3.611614 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.541564D-01 MO Center= 2.2D+00, -1.2D-04, -1.2D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.485865 1 Pb s 65 -19.803139 2 Br s 5 -11.275052 1 Pb s 34 -7.087350 1 Pb dxx 64 6.155132 2 Br s 37 -6.020319 1 Pb dyy 39 -6.022191 1 Pb dzz 73 5.024307 2 Br px 97 4.992793 2 Br dxx 100 4.958512 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.673768D-01 MO Center= 9.9D-01, 1.8D-04, 1.9D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.555713 2 Br pz 74 3.466569 2 Br py 121 -3.200254 2 Br fxxz 120 -3.120570 2 Br fxxy 72 1.873664 2 Br pz 71 1.826683 2 Br py 126 -1.276402 2 Br fyyz 128 -1.276241 2 Br fzzz 125 -1.244099 2 Br fyyy 127 -1.244287 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.674117D-01 MO Center= 1.2D+00, 2.0D-06, 2.5D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.201764 2 Br py 120 -3.150692 2 Br fxxy 75 -3.122864 2 Br pz 121 3.072440 2 Br fxxz 71 1.683565 2 Br py 72 -1.642086 2 Br pz 125 -1.081932 2 Br fyyy 127 -1.082587 2 Br fyzz 126 1.056125 2 Br fyyz 128 1.055403 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 7.728505D-01 MO Center= -1.2D+00, -2.1D-05, -2.1D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.758928 1 Pb s 65 -6.226013 2 Br s 5 -4.828919 1 Pb s 37 -2.864781 1 Pb dyy 73 -2.875648 2 Br px 39 -2.857250 1 Pb dzz 16 2.803780 1 Pb px 53 -1.894932 1 Pb fxyy 55 -1.896983 1 Pb fxzz 28 -1.646176 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832649D-01 MO Center= -1.1D+00, -4.2D-06, -4.3D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489192 1 Pb dyy 33 -1.489169 1 Pb dzz 37 -0.845459 1 Pb dyy 39 0.845570 1 Pb dzz 25 -0.709469 1 Pb dyy 27 0.709468 1 Pb dzz 122 -0.270247 2 Br fxyy 124 0.270253 2 Br fxzz 106 0.124167 2 Br dyy 108 -0.124177 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.872243D-01 MO Center= -1.1D+00, -1.8D-06, -1.8D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.932148 1 Pb s 32 -2.937955 1 Pb dyz 5 -2.059329 1 Pb s 34 -1.711744 1 Pb dxx 38 1.680438 1 Pb dyz 26 1.395932 1 Pb dyz 37 -1.260275 1 Pb dyy 39 -1.214388 1 Pb dzz 73 0.714440 2 Br px 65 0.650032 2 Br s Vector 80 Occ=0.000000D+00 E= 8.053530D-01 MO Center= 1.2D+00, 8.0D-07, 9.0D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.977350 2 Br py 75 -5.813151 2 Br pz 125 -3.193246 2 Br fyyy 127 -3.183944 2 Br fyzz 71 3.166952 2 Br py 126 3.095664 2 Br fyyz 128 3.105753 2 Br fzzz 72 -3.079954 2 Br pz 80 2.564819 2 Br py 81 -2.494336 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.055555D-01 MO Center= 1.4D+00, -2.7D-05, -2.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934962 2 Br pz 74 5.771871 2 Br py 126 -3.237273 2 Br fyyz 128 -3.228674 2 Br fzzz 72 3.145860 2 Br pz 125 -3.139737 2 Br fyyy 127 -3.149090 2 Br fyzz 71 3.059413 2 Br py 81 2.597225 2 Br pz 80 2.525880 2 Br py Vector 82 Occ=0.000000D+00 E= 8.283482D-01 MO Center= -2.4D-01, -3.1D-07, -3.2D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.249682 2 Br py 75 -4.134979 2 Br pz 125 -2.285702 2 Br fyyy 127 -2.282175 2 Br fyzz 71 2.238165 2 Br py 126 2.220290 2 Br fyyz 128 2.224110 2 Br fzzz 72 -2.177756 2 Br pz 80 2.048692 2 Br py 81 -1.993399 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.305363D-01 MO Center= -2.7D-01, 6.8D-06, 7.0D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.071926 2 Br pz 74 3.962020 2 Br py 72 2.141732 2 Br pz 126 -2.135854 2 Br fyyz 128 -2.133009 2 Br fzzz 71 2.083925 2 Br py 125 -2.075351 2 Br fyyy 127 -2.078447 2 Br fyzz 121 -1.996154 2 Br fxxz 120 -1.942287 2 Br fxxy Vector 84 Occ=0.000000D+00 E= 8.910960D-01 MO Center= 1.6D+00, -8.9D-06, -9.2D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.112100 2 Br px 79 7.641696 2 Br px 122 -6.441476 2 Br fxyy 124 -6.442219 2 Br fxzz 6 -5.690771 1 Pb s 70 4.301643 2 Br px 34 4.114609 1 Pb dxx 119 -3.939261 2 Br fxxx 103 -3.756184 2 Br dxx 16 3.395427 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.035244D+00 MO Center= 4.2D-01, -5.3D-06, -5.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.698051 1 Pb s 5 -8.230000 1 Pb s 37 -4.495917 1 Pb dyy 39 -4.496107 1 Pb dzz 34 -4.176503 1 Pb dxx 16 3.073756 1 Pb px 73 -2.368565 2 Br px 53 -1.931539 1 Pb fxyy 55 -1.932054 1 Pb fxzz 119 1.830918 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320870D+00 MO Center= -1.1D+00, -2.2D-06, -2.3D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095979 1 Pb pz 14 3.985787 1 Pb py 52 -3.379461 1 Pb fxxz 59 -3.371276 1 Pb fzzz 57 -3.347136 1 Pb fyyz 51 -3.288546 1 Pb fxxy 56 -3.281259 1 Pb fyyy 58 -3.255058 1 Pb fyzz 18 2.794933 1 Pb pz 17 2.719744 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328970D+00 MO Center= -1.1D+00, -8.4D-08, -8.5D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035993 1 Pb py 15 -3.927419 1 Pb pz 58 -3.400513 1 Pb fyzz 51 -3.378525 1 Pb fxxy 56 -3.379468 1 Pb fyyy 57 3.310805 1 Pb fyyz 52 3.287637 1 Pb fxxz 59 3.287962 1 Pb fzzz 17 2.871605 1 Pb py 18 -2.794352 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389594D+00 MO Center= 1.1D-01, -3.4D-06, -3.5D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 31.294655 2 Br s 64 -9.309886 2 Br s 100 -9.247885 2 Br dyy 102 -9.247813 2 Br dzz 97 -9.112569 2 Br dxx 6 7.637317 1 Pb s 13 -4.804712 1 Pb px 50 4.111659 1 Pb fxxx 53 4.051528 1 Pb fxyy 55 4.050677 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415290D+00 MO Center= 1.5D+00, -4.6D-06, -4.8D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.340226 2 Br s 6 17.506786 1 Pb s 64 -15.794900 2 Br s 97 -15.468337 2 Br dxx 100 -15.107292 2 Br dyy 102 -15.107297 2 Br dzz 103 -7.332936 2 Br dxx 106 -7.009821 2 Br dyy 108 -7.009818 2 Br dzz 66 5.751461 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795899D+00 MO Center= 9.2D-01, 2.6D-06, 2.7D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.313772 2 Br fxxy 111 -1.278383 2 Br fxxz 41 1.137959 1 Pb fxxy 92 -1.136346 2 Br dxy 42 -1.107305 1 Pb fxxz 93 1.105737 2 Br dxz 98 1.096674 2 Br dxy 99 -1.067133 2 Br dxz 120 -0.847059 2 Br fxxy 121 0.824241 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801948D+00 MO Center= 1.0D+00, 5.7D-06, 5.9D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.318183 2 Br fxxz 110 1.282674 2 Br fxxy 93 -1.209039 2 Br dxz 92 -1.176470 2 Br dxy 99 1.166442 2 Br dxz 98 1.135021 2 Br dxy 42 1.078729 1 Pb fxxz 41 1.049671 1 Pb fxxy 121 -0.839090 2 Br fxxz 120 -0.816488 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806408D+00 MO Center= 6.8D-01, 2.0D-07, 2.0D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.801201 1 Pb s 113 -4.070973 2 Br fxyz 44 2.804794 1 Pb fxyz 5 -2.678857 1 Pb s 65 -2.626547 2 Br s 123 2.521021 2 Br fxyz 34 -2.011265 1 Pb dxx 37 -1.913998 1 Pb dyy 39 -1.912234 1 Pb dzz 54 -1.426691 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807221D+00 MO Center= 7.1D-01, -1.3D-06, -1.4D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.074033 2 Br fxyy 114 -2.074427 2 Br fxzz 43 -1.401848 1 Pb fxyy 45 1.401692 1 Pb fxzz 122 -1.286443 2 Br fxyy 124 1.286049 2 Br fxzz 53 0.712406 1 Pb fxyy 55 -0.712023 1 Pb fxzz 113 0.110654 2 Br fxyz 100 0.107999 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819089D+00 MO Center= 2.0D+00, -5.7D-06, -5.8D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.354631 2 Br dyy 96 -1.356634 2 Br dzz 100 -1.308936 2 Br dyy 102 1.286310 2 Br dzz 108 -0.524429 2 Br dzz 106 0.514306 2 Br dyy 88 -0.395442 2 Br dyy 90 0.395103 2 Br dzz 45 0.296669 1 Pb fxzz 43 -0.293752 1 Pb fxyy Vector 95 Occ=0.000000D+00 E= 1.819091D+00 MO Center= 2.0D+00, -6.1D-06, -6.4D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.710345 2 Br dyz 6 2.647158 1 Pb s 101 2.594758 2 Br dyz 107 -1.039113 2 Br dyz 65 -0.914750 2 Br s 5 -0.894306 1 Pb s 89 0.790251 2 Br dyz 34 -0.670323 1 Pb dxx 37 -0.650848 1 Pb dyy 39 -0.644395 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844838D+00 MO Center= 6.4D-01, -4.4D-06, -4.5D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.782913 1 Pb s 5 -18.224545 1 Pb s 65 -16.502477 2 Br s 34 -13.498218 1 Pb dxx 37 -12.946034 1 Pb dyy 39 -12.947070 1 Pb dzz 73 6.690347 2 Br px 100 5.337681 2 Br dyy 102 5.334148 2 Br dzz 4 -5.284102 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848818D+00 MO Center= -2.2D-01, 3.4D-07, 3.5D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.635207 1 Pb fyzz 47 1.498615 1 Pb fyyz 117 1.302075 2 Br fyzz 116 1.195777 2 Br fyyz 58 -0.968419 1 Pb fyzz 57 -0.894302 1 Pb fyyz 127 -0.848095 2 Br fyzz 126 -0.779887 2 Br fyyz 46 -0.569539 1 Pb fyyy 49 -0.524797 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848835D+00 MO Center= -2.2D-01, 1.8D-07, 1.9D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.672966 1 Pb fyyz 48 -1.537612 1 Pb fyzz 116 1.290789 2 Br fyyz 117 -1.184003 2 Br fyzz 57 -0.866825 1 Pb fyyz 126 -0.820454 2 Br fyyz 58 0.789536 1 Pb fyzz 127 0.751282 2 Br fyzz 49 -0.531109 1 Pb fzzz 46 0.485166 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865147D+00 MO Center= 1.3D+00, 1.5D-06, 1.5D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.176834 2 Br fyzz 116 2.033687 2 Br fyyz 127 -1.409651 2 Br fyzz 126 -1.315061 2 Br fyyz 48 -0.963959 1 Pb fyzz 47 -0.898788 1 Pb fyyz 115 -0.706337 2 Br fyyy 118 -0.658491 2 Br fzzz 58 0.586596 1 Pb fyzz 57 0.549504 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865153D+00 MO Center= 1.3D+00, 1.4D-06, 1.4D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.144717 2 Br fyyz 117 -2.001231 2 Br fyzz 126 -1.443336 2 Br fyyz 127 1.349270 2 Br fyzz 47 -0.999236 1 Pb fyyz 48 0.934530 1 Pb fyzz 118 -0.737134 2 Br fzzz 115 0.689736 2 Br fyyy 57 0.539679 1 Pb fyyz 58 -0.501927 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877830D+00 MO Center= 1.8D+00, 6.1D-07, 6.3D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.642071 2 Br dxy 92 1.618000 2 Br dxy 99 1.597874 2 Br dxz 93 -1.574451 2 Br dxz 74 1.349354 2 Br py 75 -1.313039 2 Br pz 120 -1.215568 2 Br fxxy 121 1.182853 2 Br fxxz 110 0.806001 2 Br fxxy 104 0.800268 2 Br dxy Vector 102 Occ=0.000000D+00 E= 1.880718D+00 MO Center= 1.8D+00, 6.2D-06, 6.4D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.592083 2 Br dxz 93 1.563686 2 Br dxz 98 -1.549228 2 Br dxy 92 1.521595 2 Br dxy 75 1.265504 2 Br pz 121 -1.271301 2 Br fxxz 74 1.231437 2 Br py 120 -1.237079 2 Br fxxy 111 0.946287 2 Br fxxz 110 0.920814 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.898048D+00 MO Center= 4.1D-01, 3.0D-06, 3.1D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.910429 2 Br fxyy 114 -1.910119 2 Br fxzz 43 1.591222 1 Pb fxyy 45 -1.591219 1 Pb fxzz 122 -1.368664 2 Br fxyy 124 1.369118 2 Br fxzz 53 -1.000523 1 Pb fxyy 55 1.000069 1 Pb fxzz 100 -0.194536 2 Br dyy 102 0.193242 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898330D+00 MO Center= 3.9D-01, 3.0D-06, 3.1D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.090321 1 Pb s 113 -3.784350 2 Br fxyz 44 -3.182200 1 Pb fxyz 5 -2.743489 1 Pb s 123 2.713032 2 Br fxyz 54 1.997453 1 Pb fxyz 37 -1.978141 1 Pb dyy 34 -1.964537 1 Pb dxx 39 -1.974029 1 Pb dzz 65 -1.793559 2 Br s Vector 105 Occ=0.000000D+00 E= 1.947358D+00 MO Center= -1.7D-01, -4.6D-06, -4.8D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.967311 1 Pb s 5 -32.316921 1 Pb s 37 -23.948220 1 Pb dyy 39 -23.949082 1 Pb dzz 34 -23.059071 1 Pb dxx 65 -10.675087 2 Br s 4 -10.215725 1 Pb s 28 -10.216325 1 Pb dxx 31 -10.075644 1 Pb dyy 33 -10.075191 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.010117D+00 MO Center= 4.1D-01, -5.8D-07, -6.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.893435 2 Br fxxy 121 -1.842425 2 Br fxxz 110 -1.705739 2 Br fxxy 111 1.659789 2 Br fxxz 41 1.451006 1 Pb fxxy 42 -1.411916 1 Pb fxxz 51 -1.124967 1 Pb fxxy 52 1.094661 1 Pb fxxz 74 -0.840835 2 Br py 75 0.818176 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016753D+00 MO Center= 3.0D-01, 1.9D-06, 2.0D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.865809 2 Br fxxz 120 1.815548 2 Br fxxy 111 -1.615505 2 Br fxxz 110 -1.571982 2 Br fxxy 42 1.502374 1 Pb fxxz 41 1.461901 1 Pb fxxy 52 -1.142830 1 Pb fxxz 51 -1.112043 1 Pb fxxy 75 -0.905364 2 Br pz 74 -0.880982 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033640D+00 MO Center= 1.6D+00, 1.9D-06, 1.9D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.020914 1 Pb s 5 -9.949268 1 Pb s 34 -7.824165 1 Pb dxx 37 -7.508799 1 Pb dyy 39 -7.508966 1 Pb dzz 65 -5.050964 2 Br s 28 -3.490607 1 Pb dxx 4 -3.462558 1 Pb s 31 -3.076131 1 Pb dyy 33 -3.076039 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137714D+00 MO Center= 2.1D+00, 1.0D-07, 1.2D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438286 2 Br py 75 -18.905677 2 Br pz 71 11.121712 2 Br py 72 -10.816977 2 Br pz 77 -6.458468 2 Br py 78 6.281507 2 Br pz 125 -6.200077 2 Br fyyy 127 -6.197945 2 Br fyzz 126 6.027938 2 Br fyyz 128 6.030257 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138245D+00 MO Center= 2.1D+00, 3.1D-06, 3.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434098 2 Br pz 74 18.901600 2 Br py 72 11.119515 2 Br pz 71 10.814838 2 Br py 78 -6.457214 2 Br pz 77 -6.280285 2 Br py 126 -6.198442 2 Br fyyz 128 -6.196344 2 Br fzzz 125 -6.026504 2 Br fyyy 127 -6.028779 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.194267D+00 MO Center= 5.9D-01, -5.8D-07, -6.0D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.806257 2 Br px 70 9.642424 2 Br px 6 7.220720 1 Pb s 122 -7.077810 2 Br fxyy 124 -7.078439 2 Br fxzz 76 -5.806714 2 Br px 79 5.519317 2 Br px 109 -5.526051 2 Br fxxx 119 -4.868004 2 Br fxxx 112 -3.949817 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240909D+00 MO Center= 1.6D+00, -1.5D-06, -1.5D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.751990 2 Br px 70 12.965623 2 Br px 65 12.569942 2 Br s 6 -11.885200 1 Pb s 119 -8.209174 2 Br fxxx 76 -7.439703 2 Br px 112 -7.011781 2 Br fxyy 114 -7.011957 2 Br fxzz 122 -6.464649 2 Br fxyy 124 -6.464443 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.872030D+00 MO Center= -1.1D+00, -1.5D-08, -1.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989742 1 Pb pz 14 5.827970 1 Pb py 52 -3.203278 1 Pb fxxz 57 -3.202207 1 Pb fyyz 59 -3.212813 1 Pb fzzz 51 -3.116763 1 Pb fxxy 56 -3.126338 1 Pb fyyy 58 -3.114825 1 Pb fyzz 42 -2.483694 1 Pb fxxz 47 -2.492002 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.875000D+00 MO Center= -1.1D+00, 8.3D-09, 1.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029788 1 Pb py 15 -5.866941 1 Pb pz 58 -3.253352 1 Pb fyzz 51 -3.229849 1 Pb fxxy 56 -3.242025 1 Pb fyyy 57 3.166446 1 Pb fyyz 52 3.142620 1 Pb fxxz 59 3.154150 1 Pb fzzz 41 -2.496718 1 Pb fxxy 46 -2.492932 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938453D+00 MO Center= -1.0D+00, -3.1D-07, -3.2D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.752354 1 Pb px 50 -4.958016 1 Pb fxxx 53 -4.957419 1 Pb fxyy 55 -4.957022 1 Pb fxzz 6 -4.846336 1 Pb s 40 -3.573229 1 Pb fxxx 43 -3.590714 1 Pb fxyy 45 -3.591090 1 Pb fxzz 16 3.313803 1 Pb px 73 -2.666832 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247556D+00 MO Center= 1.7D+00, 4.9D-05, 5.1D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.802836 2 Br px 70 17.001489 2 Br px 109 -11.484252 2 Br fxxx 112 -11.472068 2 Br fxyy 114 -11.472073 2 Br fxzz 122 -8.072808 2 Br fxyy 124 -8.072796 2 Br fxzz 119 -7.992359 2 Br fxxx 76 -7.376630 2 Br px 65 6.107808 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289004D+00 MO Center= 2.1D+00, 9.2D-08, 6.4D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.313161 2 Br py 75 -26.579638 2 Br pz 71 14.585546 2 Br py 72 -14.193836 2 Br pz 110 -9.883251 2 Br fxxy 115 -9.906629 2 Br fyyy 117 -9.906405 2 Br fyzz 111 9.617825 2 Br fxxz 116 9.640343 2 Br fyyz 118 9.640581 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.289956D+00 MO Center= 2.1D+00, -1.4D-04, -1.5D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.308397 2 Br pz 74 26.574999 2 Br py 72 14.582899 2 Br pz 71 14.191258 2 Br py 111 -9.882171 2 Br fxxz 116 -9.905324 2 Br fyyz 118 -9.905190 2 Br fzzz 110 -9.616774 2 Br fxxy 115 -9.639170 2 Br fyyy 117 -9.639320 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315557D+00 MO Center= 2.3D+00, 9.6D-05, 9.8D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.133794 2 Br px 70 13.486127 2 Br px 109 -8.916969 2 Br fxxx 112 -8.937468 2 Br fxyy 114 -8.937464 2 Br fxzz 119 -6.712566 2 Br fxxx 122 -6.612463 2 Br fxyy 124 -6.612467 2 Br fxzz 76 -6.003481 2 Br px 62 -5.603375 2 Br s Vector 120 Occ=0.000000D+00 E= 4.914287D+00 MO Center= -9.6D-01, 1.1D-08, 1.1D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.960663 1 Pb s 4 -29.227121 1 Pb s 37 -19.430718 1 Pb dyy 39 -19.431014 1 Pb dzz 34 -18.946892 1 Pb dxx 5 -16.663010 1 Pb s 3 13.284839 1 Pb s 28 -11.211992 1 Pb dxx 31 -11.098052 1 Pb dyy 33 -11.097715 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.031928D+00 MO Center= 2.1D+00, -6.7D-08, -6.9D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.280248 2 Br s 65 41.257552 2 Br s 62 35.894771 2 Br s 64 -20.624033 2 Br s 97 -18.447675 2 Br dxx 100 -18.333866 2 Br dyy 102 -18.333852 2 Br dzz 91 -13.231151 2 Br dxx 94 -13.287826 2 Br dyy 96 -13.287833 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512920D+01 MO Center= -1.0D+00, 1.3D-08, 1.3D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.374526 1 Pb s 6 -37.031042 1 Pb s 5 29.326593 1 Pb s 3 -19.030125 1 Pb s 22 -16.193895 1 Pb dxx 25 -16.179546 1 Pb dyy 27 -16.179533 1 Pb dzz 37 8.858197 1 Pb dyy 39 8.858228 1 Pb dzz 34 8.628661 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901271D+01 MO Center= -1.1D+00, 1.2D-10, -1.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175902 1 Pb py 15 -1.144228 1 Pb pz 8 -1.030973 1 Pb py 9 1.003203 1 Pb pz 41 -0.704916 1 Pb fxxy 46 -0.704064 1 Pb fyyy 48 -0.703970 1 Pb fyzz 42 0.685928 1 Pb fxxz 47 0.685000 1 Pb fyyz 49 0.685102 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901793D+01 MO Center= -1.1D+00, 9.1D-09, 9.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174805 1 Pb pz 14 1.143161 1 Pb py 9 -1.030986 1 Pb pz 8 -1.003215 1 Pb py 42 -0.704598 1 Pb fxxz 47 -0.703847 1 Pb fyyz 49 -0.703757 1 Pb fzzz 41 -0.685619 1 Pb fxxy 46 -0.684798 1 Pb fyyy 48 -0.684896 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903946D+01 MO Center= -1.1D+00, 9.2D-10, 9.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.719248 1 Pb px 7 -1.439674 1 Pb px 6 -1.389842 1 Pb s 40 -1.011450 1 Pb fxxx 43 -1.011568 1 Pb fxyy 45 -1.011571 1 Pb fxzz 10 0.927097 1 Pb px 50 -0.925520 1 Pb fxxx 53 -0.926880 1 Pb fxyy 55 -0.926877 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676488D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.890595 1 Pb s 5 25.638925 1 Pb s 22 -14.745100 1 Pb dxx 25 -14.740162 1 Pb dyy 27 -14.740161 1 Pb dzz 6 -14.578542 1 Pb s 2 -14.150579 1 Pb s 3 -10.626990 1 Pb s 1 6.409632 1 Pb s 37 3.483246 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850040D+01 MO Center= 2.1D+00, 5.3D-11, 5.5D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587574 2 Br s 85 -15.974378 2 Br dxx 88 -15.973391 2 Br dyy 90 -15.973391 2 Br dzz 61 15.314012 2 Br s 64 13.081816 2 Br s 63 5.271058 2 Br s 91 -4.103244 2 Br dxx 94 -4.109147 2 Br dyy 96 -4.109147 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323937D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.203825 1 Pb s 5 11.030615 1 Pb s 2 -7.499647 1 Pb s 22 -6.372891 1 Pb dxx 25 -6.371240 1 Pb dyy 27 -6.371240 1 Pb dzz 6 -5.120560 1 Pb s 1 4.916649 1 Pb s 3 -4.035429 1 Pb s 37 1.222812 1 Pb dyy Line search: step= 1.00 grad=-7.8D-06 hess= 2.9D-06 energy= -2766.675633 mode=accept new step= 1.00 predicted energy= -2766.675633 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -1.05728449 0.00000000 0.00000000 2 Br 35.0000 2.09114389 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 482.3799434124 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -25.5250806734 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756331740 3.89D-04 1.09D-04 310.2 Total DFT energy = -2766.675633173990 One electron energy = -4163.890285220341 Coulomb energy = 1374.837600734028 Exchange-Corr. energy = -107.041957895882 Nuclear repulsion energy = 129.419009208205 Numeric. integr. density = 55.999999777351 Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856401D+02 MO Center= 2.1D+00, -4.1D-12, -4.2D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025634 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359498D+01 MO Center= 2.1D+00, -4.9D-09, -5.0D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050606 2 Br s 85 0.049176 2 Br dxx 88 0.049058 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742318D+01 MO Center= 2.1D+00, 8.6D-10, 8.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741592D+01 MO Center= 2.1D+00, -1.4D-10, -1.4D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716980 2 Br py 69 -0.697672 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741588D+01 MO Center= 2.1D+00, 3.6D-09, 3.7D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716980 2 Br pz 68 0.697671 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251365D+00 MO Center= 2.1D+00, -8.4D-08, -8.6D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.084132D+00 MO Center= 2.1D+00, -1.2D-08, -1.3D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024824 2 Br px 73 0.095030 2 Br px 112 -0.035945 2 Br fxyy 114 -0.035945 2 Br fxzz 109 -0.033417 2 Br fxxx 119 -0.026643 2 Br fxxx 76 0.026359 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062261D+00 MO Center= 2.1D+00, -2.7D-08, -2.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726976 2 Br py 72 -0.707397 2 Br pz 74 0.052896 2 Br py 75 -0.051472 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.062018D+00 MO Center= 2.1D+00, 3.2D-08, 3.3D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727117 2 Br pz 71 0.707534 2 Br py 75 0.053132 2 Br pz 74 0.051701 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969684D+00 MO Center= -1.1D+00, 5.2D-09, 5.0D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004099 1 Pb s 2 0.962121 1 Pb s 4 -0.409150 1 Pb s 1 -0.295719 1 Pb s 6 -0.180427 1 Pb s 5 -0.048493 1 Pb s 37 0.043673 1 Pb dyy 39 0.043686 1 Pb dzz 34 0.042584 1 Pb dxx 28 0.040787 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770450D+00 MO Center= -1.1D+00, -5.4D-09, -4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801667 1 Pb py 12 -0.780070 1 Pb pz 8 -0.201250 1 Pb py 9 0.195828 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770277D+00 MO Center= -1.1D+00, 2.6D-10, 8.6D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118319 1 Pb px 7 -0.280825 1 Pb px 13 0.034371 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758289D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802661 1 Pb pz 11 0.781038 1 Pb py 9 -0.201684 1 Pb pz 8 -0.196251 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113427D+00 MO Center= 2.1D+00, 3.9D-09, 4.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969141 2 Br dxx 88 -0.484707 2 Br dyy 90 -0.484370 2 Br dzz 91 0.078083 2 Br dxx 94 -0.039709 2 Br dyy 96 -0.039685 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107905D+00 MO Center= 2.1D+00, -2.2D-09, -2.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203615 2 Br dxy 87 -1.171195 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093299 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107621D+00 MO Center= 2.1D+00, 1.7D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203613 2 Br dxz 86 1.171193 2 Br dxy 93 0.095901 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090995D+00 MO Center= 2.1D+00, 1.6D-08, 1.7D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045344 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090994D+00 MO Center= 2.1D+00, 1.6D-08, 1.7D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680473 2 Br dyz 95 0.128942 2 Br dyz 90 0.026223 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217840D+00 MO Center= -1.1D+00, 1.8D-08, 1.8D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799251 1 Pb dxx 26 0.751379 1 Pb dyz 25 -0.408950 1 Pb dyy 27 -0.388428 1 Pb dzz 28 0.130572 1 Pb dxx 32 0.122082 1 Pb dyz 31 -0.069485 1 Pb dyy 33 -0.066151 1 Pb dzz 6 0.028678 1 Pb s 63 0.028313 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217189D+00 MO Center= -1.1D+00, 1.1D-08, 1.2D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130077 1 Pb dxy 24 -1.099636 1 Pb dxz 29 0.185142 1 Pb dxy 30 -0.180155 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209312D+00 MO Center= -1.1D+00, 8.6D-08, 9.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120982 1 Pb dxz 23 1.090785 1 Pb dxy 30 0.198066 1 Pb dxz 29 0.192731 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209263D+00 MO Center= -1.1D+00, 2.1D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782471 1 Pb dyy 27 -0.782471 1 Pb dzz 31 0.136735 1 Pb dyy 33 -0.136736 1 Pb dzz 26 0.042739 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206142D+00 MO Center= -1.1D+00, 1.2D-08, 1.2D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375757 1 Pb dyz 22 -0.420276 1 Pb dxx 27 0.242066 1 Pb dzz 32 0.240257 1 Pb dyz 25 0.204494 1 Pb dyy 6 -0.081644 1 Pb s 28 -0.068086 1 Pb dxx 33 0.050054 1 Pb dzz 5 0.045657 1 Pb s 31 0.043493 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.069029D+00 MO Center= 2.0D+00, -7.4D-07, -7.6D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583766 2 Br s 64 0.357507 2 Br s 6 0.137217 1 Pb s 97 0.103117 2 Br dxx 100 0.073390 2 Br dyy 102 0.073367 2 Br dzz 22 -0.053542 1 Pb dxx 91 0.048413 2 Br dxx 62 -0.047509 2 Br s 103 0.038486 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015324D-01 MO Center= -9.3D-01, 8.8D-07, 9.0D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027943 1 Pb s 3 -0.686124 1 Pb s 5 0.611337 1 Pb s 2 0.442884 1 Pb s 4 -0.337489 1 Pb s 37 -0.163662 1 Pb dyy 39 -0.163087 1 Pb dzz 34 -0.159154 1 Pb dxx 1 -0.122178 1 Pb s 63 -0.057788 2 Br s Vector 26 Occ=1.000000D+00 E=-6.172630D-01 MO Center= 1.7D+00, -1.7D-06, -1.7D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436590 2 Br px 76 0.340205 2 Br px 5 0.236881 1 Pb s 79 0.185207 2 Br px 3 -0.160548 1 Pb s 2 0.103583 1 Pb s 10 0.094324 1 Pb px 6 0.092581 1 Pb s 119 0.087061 2 Br fxxx 4 -0.083069 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.665318D-01 MO Center= 2.0D+00, 1.5D-06, 1.5D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304347 2 Br pz 74 0.296142 2 Br py 78 0.254106 2 Br pz 77 0.247256 2 Br py 81 0.160580 2 Br pz 80 0.156251 2 Br py 121 0.077525 2 Br fxxz 120 0.075434 2 Br fxxy 72 -0.069999 2 Br pz 71 -0.068112 2 Br py Vector 28 Occ=1.000000D+00 E=-5.661383D-01 MO Center= 2.0D+00, -2.3D-07, -2.4D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307718 2 Br py 75 -0.299422 2 Br pz 77 0.253257 2 Br py 78 -0.246429 2 Br pz 80 0.165738 2 Br py 81 -0.161269 2 Br pz 120 0.078278 2 Br fxxy 121 -0.076168 2 Br fxxz 71 -0.068647 2 Br py 72 0.066797 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.377706D-01 MO Center= -9.9D-01, 7.9D-07, 8.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432072 1 Pb pz 17 0.420441 1 Pb py 12 -0.336875 1 Pb pz 11 -0.327800 1 Pb py 15 0.236330 1 Pb pz 14 0.229963 1 Pb py 21 0.092755 1 Pb pz 20 0.090254 1 Pb py 9 0.071501 1 Pb pz 75 -0.070638 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.907891D-01 MO Center= -9.9D-01, 8.1D-07, 8.3D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369713 1 Pb py 18 -0.359741 1 Pb pz 11 -0.302168 1 Pb py 12 0.294028 1 Pb pz 20 0.184594 1 Pb py 21 -0.179628 1 Pb pz 14 0.173069 1 Pb py 15 -0.168407 1 Pb pz 74 -0.074539 2 Br py 75 0.072535 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.668728D-01 MO Center= -9.8D-01, 2.4D-06, 2.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543871 1 Pb px 10 -0.425014 1 Pb px 19 0.322090 1 Pb px 13 0.248577 1 Pb px 73 0.243692 2 Br px 6 0.214780 1 Pb s 79 0.140278 2 Br px 64 -0.113015 2 Br s 76 0.101043 2 Br px 53 0.098110 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.157048D-01 MO Center= -2.0D-01, -2.0D-06, -2.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.666041 2 Br s 6 2.479338 1 Pb s 5 -1.606493 1 Pb s 19 -1.050026 1 Pb px 34 -0.917218 1 Pb dxx 106 -0.830897 2 Br dyy 108 -0.831629 2 Br dzz 82 -0.803827 2 Br px 65 0.787941 2 Br s 37 -0.742658 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.973950D-02 MO Center= 2.1D+00, -6.0D-05, -6.1D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.550877 1 Pb s 82 -1.144005 2 Br px 19 -1.010943 1 Pb px 5 -0.925790 1 Pb s 66 -0.846261 2 Br s 16 0.721470 1 Pb px 34 -0.661580 1 Pb dxx 37 -0.463127 1 Pb dyy 39 -0.463793 1 Pb dzz 103 0.427439 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.228741D-02 MO Center= 1.6D+00, -3.7D-07, -1.1D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882778 2 Br py 84 -0.859535 2 Br pz 80 -0.639109 2 Br py 81 0.622303 2 Br pz 17 -0.532148 1 Pb py 18 0.518115 1 Pb pz 74 -0.516154 2 Br py 75 0.502620 2 Br pz 20 0.313772 1 Pb py 21 -0.305491 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.735216D-02 MO Center= 2.0D+00, 6.5D-05, 6.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.979377 2 Br pz 83 0.953576 2 Br py 81 -0.672309 2 Br pz 80 -0.654571 2 Br py 75 -0.578520 2 Br pz 74 -0.563220 2 Br py 18 -0.295265 1 Pb pz 17 -0.287467 1 Pb py 126 0.286945 2 Br fyyz 128 0.288134 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.771048D-02 MO Center= -1.4D-01, -1.3D-05, -1.4D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.509203 1 Pb px 16 -1.135548 1 Pb px 79 0.914994 2 Br px 82 -0.792943 2 Br px 65 0.732616 2 Br s 73 0.537952 2 Br px 103 -0.511771 2 Br dxx 6 -0.460530 1 Pb s 122 -0.398806 2 Br fxyy 124 -0.398877 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.657576D-02 MO Center= -1.0D+00, 2.3D-07, 2.2D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.240534 1 Pb py 21 -1.207392 1 Pb pz 17 -1.114058 1 Pb py 18 1.084294 1 Pb pz 83 -0.559526 2 Br py 84 0.544649 2 Br pz 35 -0.376061 1 Pb dxy 36 0.365998 1 Pb dxz 104 0.293205 2 Br dxy 105 -0.285363 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.219267D-02 MO Center= -1.3D+00, 2.3D-06, 2.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164795 1 Pb pz 20 1.133645 1 Pb py 18 -1.059594 1 Pb pz 17 -1.031246 1 Pb py 36 -0.483413 1 Pb dxz 35 -0.470518 1 Pb dxy 105 0.352254 2 Br dxz 104 0.342854 2 Br dxy 84 -0.326547 2 Br pz 83 -0.317771 2 Br py Vector 39 Occ=0.000000D+00 E=-1.236308D-02 MO Center= 1.0D+00, 4.7D-06, 4.8D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638132 1 Pb dxy 36 0.621362 1 Pb dxz 104 0.604662 2 Br dxy 17 0.599914 1 Pb py 105 -0.588749 2 Br dxz 18 -0.584171 1 Pb pz 20 -0.558129 1 Pb py 21 0.543517 1 Pb pz 83 0.420665 2 Br py 84 -0.409630 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.130825D-02 MO Center= 8.9D-01, 2.2D-05, 2.3D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756481 1 Pb pz 18 0.739771 1 Pb pz 20 -0.736535 1 Pb py 17 0.720297 1 Pb py 36 -0.586883 1 Pb dxz 35 -0.571468 1 Pb dxy 105 0.543749 2 Br dxz 104 0.529489 2 Br dxy 84 0.459462 2 Br pz 83 0.447365 2 Br py Vector 41 Occ=0.000000D+00 E=-1.357402D-04 MO Center= 1.7D-04, -1.2D-05, -1.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.463466 1 Pb dyz 107 0.865406 2 Br dyz 6 0.697324 1 Pb s 26 -0.343925 1 Pb dyz 5 -0.284374 1 Pb s 34 -0.206346 1 Pb dxx 32 -0.172703 1 Pb dyz 123 -0.151434 2 Br fxyz 37 -0.149596 1 Pb dyy 95 0.115841 2 Br dyz Vector 42 Occ=0.000000D+00 E= 5.399982D-04 MO Center= 1.1D-03, -5.1D-06, -5.2D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.726349 1 Pb dyy 39 -0.726459 1 Pb dzz 106 0.433097 2 Br dyy 108 -0.433103 2 Br dzz 25 -0.178983 1 Pb dyy 27 0.178985 1 Pb dzz 122 -0.076592 2 Br fxyy 124 0.076590 2 Br fxzz 31 -0.075213 1 Pb dyy 33 0.075158 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.892426D-02 MO Center= 6.0D-02, 3.0D-07, 3.1D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.995249 1 Pb s 65 -2.201397 2 Br s 37 -1.791445 1 Pb dyy 39 -1.788064 1 Pb dzz 5 -1.439995 1 Pb s 106 0.800951 2 Br dyy 108 0.800308 2 Br dzz 100 0.576626 2 Br dyy 102 0.576700 2 Br dzz 82 -0.558633 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173955D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.378059 2 Br dyz 38 -1.208085 1 Pb dyz 26 0.261470 1 Pb dyz 66 0.210310 2 Br s 95 0.181314 2 Br dyz 54 0.154895 1 Pb fxyz 89 -0.150945 2 Br dyz 79 0.129308 2 Br px 32 0.127945 1 Pb dyz 103 -0.120696 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182348D-02 MO Center= 9.9D-01, 1.4D-06, 1.5D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.688962 2 Br dyy 108 -0.688867 2 Br dzz 37 -0.600371 1 Pb dyy 39 0.600609 1 Pb dzz 25 0.136907 1 Pb dyy 27 -0.136918 1 Pb dzz 94 0.090690 2 Br dyy 96 -0.090684 2 Br dzz 53 0.079448 1 Pb fxyy 55 -0.079452 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.985084D-02 MO Center= 6.2D-01, -3.2D-06, -3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.073856 1 Pb s 34 -2.076429 1 Pb dxx 5 -1.626006 1 Pb s 37 -1.243004 1 Pb dyy 39 -1.243320 1 Pb dzz 16 1.164133 1 Pb px 66 1.136016 2 Br s 19 -1.112333 1 Pb px 103 -1.030469 2 Br dxx 65 0.853036 2 Br s Vector 47 Occ=0.000000D+00 E= 1.089451D-01 MO Center= 9.2D-01, 4.3D-06, 4.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.310700 1 Pb s 66 5.528488 2 Br s 5 -4.127653 1 Pb s 37 -3.375563 1 Pb dyy 39 -3.373986 1 Pb dzz 65 3.166481 2 Br s 34 -3.069472 1 Pb dxx 106 -2.369350 2 Br dyy 108 -2.370372 2 Br dzz 103 -1.733878 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.348568D-01 MO Center= 4.8D-01, -7.6D-07, -7.7D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.388925 1 Pb dxy 36 -1.352281 1 Pb dxz 104 1.111506 2 Br dxy 105 -1.082199 2 Br dxz 83 -0.507731 2 Br py 84 0.494364 2 Br pz 20 0.475300 1 Pb py 21 -0.462780 1 Pb pz 74 0.439951 2 Br py 75 -0.428410 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.349248D-01 MO Center= 6.0D-01, -4.6D-06, -4.7D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.336307 1 Pb dxz 35 1.301107 1 Pb dxy 105 1.104417 2 Br dxz 104 1.075306 2 Br dxy 84 -0.542605 2 Br pz 75 0.537091 2 Br pz 83 -0.528282 2 Br py 74 0.522874 2 Br py 21 0.502158 1 Pb pz 20 0.488908 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579080D-01 MO Center= 2.2D+00, -8.4D-06, -8.6D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.510342 1 Pb s 34 -3.026923 1 Pb dxx 65 -2.969879 2 Br s 5 -2.627256 1 Pb s 73 2.271744 2 Br px 79 1.894196 2 Br px 103 1.870818 2 Br dxx 37 -1.812232 1 Pb dyy 39 -1.812146 1 Pb dzz 66 -1.798888 2 Br s Vector 51 Occ=0.000000D+00 E= 1.849647D-01 MO Center= 1.9D+00, -2.6D-07, -3.2D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879448 2 Br py 81 -2.802515 2 Br pz 74 2.303323 2 Br py 75 -2.241795 2 Br pz 125 -1.580639 2 Br fyyy 127 -1.576032 2 Br fyzz 120 -1.543252 2 Br fxxy 126 1.533542 2 Br fyyz 128 1.538540 2 Br fzzz 121 1.502026 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884051D-01 MO Center= 1.8D+00, 8.6D-06, 8.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849344 2 Br pz 80 2.773235 2 Br py 75 2.261676 2 Br pz 74 2.201252 2 Br py 126 -1.559347 2 Br fyyz 128 -1.555129 2 Br fzzz 121 -1.522869 2 Br fxxz 125 -1.513468 2 Br fyyy 127 -1.518048 2 Br fyzz 120 -1.482185 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.828607D-01 MO Center= -4.2D-02, -3.6D-06, -3.7D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.676720 1 Pb s 79 -5.448119 2 Br px 34 -5.099826 1 Pb dxx 5 -4.217512 1 Pb s 37 -2.802381 1 Pb dyy 39 -2.802487 1 Pb dzz 103 2.481479 2 Br dxx 73 -2.038079 2 Br px 122 1.966758 2 Br fxyy 124 1.967203 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402569D-01 MO Center= 3.2D-02, -1.7D-06, -1.8D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.475045 1 Pb px 65 -2.665502 2 Br s 79 2.167323 2 Br px 50 -1.694363 1 Pb fxxx 34 1.615647 1 Pb dxx 6 -1.270824 1 Pb s 5 1.021404 1 Pb s 100 0.781963 2 Br dyy 102 0.781517 2 Br dzz 122 -0.784572 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716662D-01 MO Center= -1.0D+00, 4.3D-07, 4.4D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109310 1 Pb pz 17 3.023095 1 Pb py 52 -1.590929 1 Pb fxxz 51 -1.546747 1 Pb fxxy 57 -1.258909 1 Pb fyyz 59 -1.237586 1 Pb fzzz 58 -1.225789 1 Pb fyzz 56 -1.202596 1 Pb fyyy 21 -1.012496 1 Pb pz 20 -0.984445 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772902D-01 MO Center= -1.1D+00, 6.4D-08, 7.1D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122791 1 Pb py 18 -3.036247 1 Pb pz 51 -1.655872 1 Pb fxxy 52 1.610053 1 Pb fxxz 58 -1.332590 1 Pb fyzz 57 1.299480 1 Pb fyyz 56 -1.288037 1 Pb fyyy 59 1.251146 1 Pb fzzz 20 -0.998680 1 Pb py 21 0.970979 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.204387D-01 MO Center= 7.1D-01, 9.5D-07, 9.8D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.244599 2 Br fxxy 121 -1.211097 2 Br fxxz 51 1.029361 1 Pb fxxy 104 1.027079 2 Br dxy 52 -1.001639 1 Pb fxxz 105 -0.999428 2 Br dxz 98 -0.769653 2 Br dxy 99 0.748931 2 Br dxz 74 -0.685585 2 Br py 75 0.667136 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278072D-01 MO Center= -3.1D-01, 3.7D-06, 3.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.070196 1 Pb fxyz 123 -0.964525 2 Br fxyz 101 -0.948036 2 Br dyz 107 0.582077 2 Br dyz 44 0.479986 1 Pb fxyz 113 0.202121 2 Br fxyz 6 -0.190486 1 Pb s 16 -0.161166 1 Pb px 89 0.153808 2 Br dyz 79 -0.142610 2 Br px Vector 59 Occ=0.000000D+00 E= 4.294644D-01 MO Center= 7.9D-01, -2.4D-06, -2.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.204372 2 Br fxxz 120 1.171947 2 Br fxxy 105 1.073359 2 Br dxz 104 1.044464 2 Br dxy 52 0.998774 1 Pb fxxz 51 0.971902 1 Pb fxxy 99 -0.829161 2 Br dxz 98 -0.806841 2 Br dxy 75 -0.584428 2 Br pz 74 -0.568688 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329252D-01 MO Center= -1.5D-01, -1.4D-06, -1.5D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.476849 1 Pb fxyy 55 -1.476940 1 Pb fxzz 100 -0.543201 2 Br dyy 102 0.543200 2 Br dzz 122 -0.475785 2 Br fxyy 124 0.475776 2 Br fxzz 106 0.349408 2 Br dyy 108 -0.349371 2 Br dzz 43 0.234934 1 Pb fxyy 45 -0.234949 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473600D-01 MO Center= -1.0D+00, 9.1D-07, 9.4D-07, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625356 1 Pb fyyz 58 -1.499276 1 Pb fyzz 59 -0.518419 1 Pb fzzz 56 0.475780 1 Pb fyyy 47 0.267050 1 Pb fyyz 48 -0.246592 1 Pb fyzz 126 0.085364 2 Br fyyz 49 -0.081955 1 Pb fzzz 127 -0.078442 2 Br fyzz 46 0.074946 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.560326D-01 MO Center= 1.2D+00, 5.3D-06, 5.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.353497 1 Pb px 79 2.705888 2 Br px 103 -2.546239 2 Br dxx 65 -2.352465 2 Br s 34 1.633492 1 Pb dxx 97 1.619393 2 Br dxx 53 -1.598758 1 Pb fxyy 55 -1.599196 1 Pb fxzz 50 -1.295965 1 Pb fxxx 6 1.243738 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629898D-01 MO Center= -8.9D-01, -2.8D-06, -2.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512116 1 Pb fyzz 57 1.387578 1 Pb fyyz 56 -0.573432 1 Pb fyyy 59 -0.533832 1 Pb fzzz 99 0.372230 2 Br dxz 98 0.362162 2 Br dxy 105 -0.359578 2 Br dxz 104 -0.349851 2 Br dxy 48 0.249783 1 Pb fyzz 47 0.228808 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.711105D-01 MO Center= 1.7D+00, 6.0D-07, 6.1D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090391 2 Br dyz 107 -1.753344 2 Br dyz 54 1.433589 1 Pb fxyz 123 -0.784519 2 Br fxyz 6 -0.525536 1 Pb s 65 -0.469828 2 Br s 89 -0.291196 2 Br dyz 16 0.236198 1 Pb px 44 0.228259 1 Pb fxyz 5 0.226517 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.728699D-01 MO Center= 1.5D+00, -3.2D-06, -3.3D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012700 2 Br dyy 102 -1.012654 2 Br dzz 106 -0.856584 2 Br dyy 108 0.856616 2 Br dzz 53 0.811185 1 Pb fxyy 55 -0.811184 1 Pb fxzz 122 -0.436947 2 Br fxyy 124 0.436994 2 Br fxzz 88 -0.140421 2 Br dyy 90 0.140420 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.769779D-01 MO Center= 1.5D+00, 1.3D-06, 1.4D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.490073 2 Br dxy 99 -1.450009 2 Br dxz 104 -1.327412 2 Br dxy 105 1.291720 2 Br dxz 74 -0.564837 2 Br py 75 0.549646 2 Br pz 51 0.475139 1 Pb fxxy 52 -0.462383 1 Pb fxxz 120 0.446804 2 Br fxxy 121 -0.434794 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.819384D-01 MO Center= 1.3D+00, -5.5D-06, -5.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.408104 2 Br dxz 98 1.370256 2 Br dxy 105 -1.246662 2 Br dxz 104 -1.213155 2 Br dxy 75 -0.648761 2 Br pz 74 -0.631327 2 Br py 58 -0.599698 1 Pb fyzz 57 -0.584909 1 Pb fyyz 52 0.573647 1 Pb fxxz 51 0.558212 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.879399D-01 MO Center= 9.4D-01, 4.4D-07, 4.5D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.436456 2 Br s 6 6.700044 1 Pb s 73 3.539035 2 Br px 97 -2.643472 2 Br dxx 5 -2.573107 1 Pb s 16 2.540916 1 Pb px 79 2.511926 2 Br px 64 -2.358109 2 Br s 66 2.280472 2 Br s 119 -2.238748 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.361376D-01 MO Center= 2.1D+00, 9.2D-07, 8.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.920840 2 Br fyyz 127 -1.786187 2 Br fyzz 128 -0.631470 2 Br fzzz 125 0.586475 2 Br fyyy 116 -0.254467 2 Br fyyz 117 0.236276 2 Br fyzz 118 0.089285 2 Br fzzz 115 -0.083281 2 Br fyyy 57 -0.079070 1 Pb fyyz 58 0.073834 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.361873D-01 MO Center= 2.1D+00, 1.9D-06, 2.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.907899 2 Br fyzz 126 1.773057 2 Br fyyz 125 -0.643731 2 Br fyyy 128 -0.598982 2 Br fzzz 117 -0.259811 2 Br fyzz 116 -0.241731 2 Br fyyz 115 0.083769 2 Br fyyy 58 -0.082505 1 Pb fyzz 118 0.077666 2 Br fzzz 57 -0.076541 1 Pb fyyz Vector 71 Occ=0.000000D+00 E= 6.364362D-01 MO Center= 1.8D+00, 5.3D-07, 5.3D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.030814 2 Br fxyz 54 1.137086 1 Pb fxyz 113 -0.482502 2 Br fxyz 32 0.323658 1 Pb dyz 44 0.295988 1 Pb fxyz 6 -0.237464 1 Pb s 26 -0.202850 1 Pb dyz 101 0.164506 2 Br dyz 107 -0.164955 2 Br dyz 5 0.120187 1 Pb s Vector 72 Occ=0.000000D+00 E= 6.371913D-01 MO Center= 1.8D+00, 1.4D-06, 1.4D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.007267 2 Br fxyy 124 -2.007250 2 Br fxzz 53 0.588284 1 Pb fxyy 55 -0.588236 1 Pb fxzz 112 -0.239435 2 Br fxyy 114 0.239452 2 Br fxzz 31 0.162967 1 Pb dyy 33 -0.162961 1 Pb dzz 43 0.153468 1 Pb fxyy 45 -0.153456 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.257635D-01 MO Center= 2.8D+00, -3.3D-05, -3.4D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.751197 2 Br s 6 15.318086 1 Pb s 64 -7.272367 2 Br s 5 -6.294679 1 Pb s 100 -5.951216 2 Br dyy 102 -5.950832 2 Br dzz 97 -5.853918 2 Br dxx 66 5.135917 2 Br s 73 -4.843350 2 Br px 103 -4.741208 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.658866D-01 MO Center= 1.4D+00, -4.8D-07, -5.1D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.073539 2 Br fxxy 74 3.039751 2 Br py 121 2.991085 2 Br fxxz 75 -2.958264 2 Br pz 71 1.587584 2 Br py 72 -1.545026 2 Br pz 125 -1.036064 2 Br fyyy 127 -1.035384 2 Br fyzz 126 1.007604 2 Br fyyz 128 1.008322 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.693004D-01 MO Center= 1.4D+00, 1.3D-05, 1.3D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.166166 2 Br pz 121 -3.111282 2 Br fxxz 74 3.081073 2 Br py 120 -3.027734 2 Br fxxy 72 1.653685 2 Br pz 71 1.609241 2 Br py 126 -1.109238 2 Br fyyz 128 -1.111234 2 Br fzzz 125 -1.081399 2 Br fyyy 127 -1.079250 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.763158D-01 MO Center= -8.3D-01, 3.3D-06, 3.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.689637 1 Pb s 5 -19.838355 1 Pb s 34 -13.223247 1 Pb dxx 37 -11.049482 1 Pb dyy 39 -11.026561 1 Pb dzz 73 3.325218 2 Br px 16 -2.790910 1 Pb px 33 -2.661857 1 Pb dzz 31 -2.624323 1 Pb dyy 28 -1.809812 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.887805D-01 MO Center= -1.1D+00, 2.6D-06, 2.7D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.172550 1 Pb s 65 -3.460711 2 Br s 5 -3.155329 1 Pb s 73 -2.146068 2 Br px 16 2.077136 1 Pb px 32 -2.058940 1 Pb dyz 37 -1.903676 1 Pb dyy 39 -1.869158 1 Pb dzz 53 -1.318787 1 Pb fxyy 55 -1.315290 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997672D-01 MO Center= -1.0D+00, -4.0D-07, -4.1D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496785 1 Pb dyy 33 -1.496821 1 Pb dzz 37 -0.927117 1 Pb dyy 39 0.928108 1 Pb dzz 25 -0.701911 1 Pb dyy 27 0.701986 1 Pb dzz 122 -0.317680 2 Br fxyy 124 0.317509 2 Br fxzz 106 0.130577 2 Br dyy 108 -0.130711 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.019995D-01 MO Center= 1.8D+00, -1.6D-07, -1.9D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.049452 2 Br py 75 -6.860033 2 Br pz 71 3.731595 2 Br py 125 -3.729548 2 Br fyyy 127 -3.725935 2 Br fyzz 72 -3.631327 2 Br pz 126 3.625538 2 Br fyyz 128 3.629441 2 Br fzzz 80 3.062965 2 Br py 81 -2.980667 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.055976D-01 MO Center= 1.8D+00, 1.7D-05, 1.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.951217 2 Br pz 74 6.764602 2 Br py 72 3.678705 2 Br pz 126 -3.688919 2 Br fyyz 128 -3.684980 2 Br fzzz 71 3.579945 2 Br py 125 -3.585928 2 Br fyyy 127 -3.590221 2 Br fyzz 81 3.032331 2 Br pz 80 2.950921 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194227D-01 MO Center= -1.1D+00, -1.7D-06, -1.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.096347 1 Pb s 5 -20.384766 1 Pb s 37 -11.530495 1 Pb dyy 39 -11.558538 1 Pb dzz 34 -10.423057 1 Pb dxx 28 -3.000187 1 Pb dxx 65 -2.669869 2 Br s 31 -1.916430 1 Pb dyy 33 -1.871111 1 Pb dzz 32 1.670680 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.353283D-01 MO Center= -9.6D-01, -3.5D-07, -3.6D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.163651 1 Pb dxy 74 2.159122 2 Br py 30 -2.105951 1 Pb dxz 75 -2.101654 2 Br pz 35 -1.710771 1 Pb dxy 36 1.665166 1 Pb dxz 125 -1.232635 2 Br fyyy 127 -1.233911 2 Br fyzz 126 1.201182 2 Br fyyz 128 1.199792 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401252D-01 MO Center= -9.7D-01, 4.8D-06, 4.9D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.175697 2 Br pz 30 2.150804 1 Pb dxz 74 2.117604 2 Br py 29 2.093469 1 Pb dxy 36 -1.759705 1 Pb dxz 35 -1.712779 1 Pb dxy 126 -1.268557 2 Br fyyz 128 -1.268951 2 Br fzzz 125 -1.235079 2 Br fyyy 127 -1.234655 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.830112D-01 MO Center= 1.4D+00, -5.1D-06, -5.3D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.148231 1 Pb s 79 -7.627781 2 Br px 73 -7.225796 2 Br px 122 6.061720 2 Br fxyy 124 6.061503 2 Br fxzz 34 -5.124848 1 Pb dxx 5 -4.760893 1 Pb s 103 4.020270 2 Br dxx 65 -3.930236 2 Br s 70 -3.819820 2 Br px Vector 85 Occ=0.000000D+00 E= 1.037275D+00 MO Center= 4.9D-01, -1.1D-06, -1.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.351400 1 Pb s 5 -8.701288 1 Pb s 37 -4.678696 1 Pb dyy 39 -4.679170 1 Pb dzz 34 -4.213685 1 Pb dxx 16 3.218825 1 Pb px 53 -1.847395 1 Pb fxyy 55 -1.847631 1 Pb fxzz 103 -1.809680 2 Br dxx 73 -1.707902 2 Br px Vector 86 Occ=0.000000D+00 E= 1.364847D+00 MO Center= -1.1D+00, -9.0D-08, -9.0D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988328 1 Pb py 15 -3.882387 1 Pb pz 58 -3.408838 1 Pb fyzz 51 -3.390040 1 Pb fxxy 56 -3.396790 1 Pb fyyy 57 3.319293 1 Pb fyyz 52 3.299983 1 Pb fxxz 59 3.306217 1 Pb fzzz 17 2.926557 1 Pb py 18 -2.848798 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.387048D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002854 1 Pb pz 14 3.896492 1 Pb py 52 -3.421149 1 Pb fxxz 57 -3.428987 1 Pb fyyz 59 -3.433802 1 Pb fzzz 51 -3.330253 1 Pb fxxy 56 -3.342702 1 Pb fyyy 58 -3.337480 1 Pb fyzz 18 2.964754 1 Pb pz 17 2.885997 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416984D+00 MO Center= -1.1D-01, -6.7D-08, -7.0D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 27.516103 2 Br s 64 -8.163889 2 Br s 100 -8.144247 2 Br dyy 102 -8.144348 2 Br dzz 97 -7.941673 2 Br dxx 13 -4.929641 1 Pb px 6 4.743826 1 Pb s 50 4.346317 1 Pb fxxx 53 4.332321 1 Pb fxyy 55 4.331671 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.436157D+00 MO Center= 1.6D+00, -1.1D-06, -1.2D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.164400 2 Br s 6 19.887342 1 Pb s 64 -16.291352 2 Br s 97 -16.059346 2 Br dxx 100 -15.574449 2 Br dyy 102 -15.574493 2 Br dzz 103 -7.485606 2 Br dxx 106 -7.253379 2 Br dyy 108 -7.253414 2 Br dzz 66 5.888108 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760732D+00 MO Center= 1.4D+00, 2.2D-06, 2.3D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.513735 2 Br dxy 98 -1.491286 2 Br dxy 93 -1.473049 2 Br dxz 99 1.451204 2 Br dxz 110 -1.352382 2 Br fxxy 111 1.316031 2 Br fxxz 41 -0.830848 1 Pb fxxy 42 0.808509 1 Pb fxxz 104 0.727972 2 Br dxy 105 -0.708404 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766260D+00 MO Center= 1.5D+00, 5.6D-06, 5.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.580399 2 Br dxz 99 -1.559101 2 Br dxz 92 1.537913 2 Br dxy 98 -1.517187 2 Br dxy 111 -1.331287 2 Br fxxz 110 -1.295501 2 Br fxxy 105 0.750309 2 Br dxz 42 -0.739270 1 Pb fxxz 104 0.730140 2 Br dxy 41 -0.719404 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799683D+00 MO Center= 1.1D+00, -7.6D-06, -7.8D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.661594 1 Pb s 113 -4.363891 2 Br fxyz 65 -3.847257 2 Br s 123 2.773347 2 Br fxyz 5 -2.421039 1 Pb s 44 2.215032 1 Pb fxyz 34 -1.807035 1 Pb dxx 73 1.675972 2 Br px 37 -1.649515 1 Pb dyy 39 -1.647712 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801492D+00 MO Center= 1.2D+00, -3.7D-06, -3.8D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.259318 2 Br fxyy 114 -2.260229 2 Br fxzz 122 -1.440884 2 Br fxyy 124 1.439881 2 Br fxzz 43 -1.052991 1 Pb fxyy 45 1.052708 1 Pb fxzz 53 0.515030 1 Pb fxyy 55 -0.514069 1 Pb fxzz 94 -0.425642 2 Br dyy 96 0.425763 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810417D+00 MO Center= 2.0D+00, 4.7D-06, 4.8D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.531815 1 Pb s 95 -2.625479 2 Br dyz 101 2.521889 2 Br dyz 65 -2.469617 2 Br s 5 -1.664261 1 Pb s 34 -1.231109 1 Pb dxx 73 1.211098 2 Br px 37 -1.125070 1 Pb dyy 39 -1.121958 1 Pb dzz 107 -1.005680 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.810981D+00 MO Center= 2.0D+00, -1.5D-08, -2.0D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.295829 2 Br dyy 96 -1.295877 2 Br dzz 100 -1.244945 2 Br dyy 102 1.243596 2 Br dzz 112 0.570818 2 Br fxyy 114 -0.570289 2 Br fxzz 43 -0.541871 1 Pb fxyy 45 0.542011 1 Pb fxzz 106 0.495069 2 Br dyy 108 -0.495562 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823418D+00 MO Center= 1.2D+00, -1.2D-05, -1.2D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.716358 1 Pb s 65 -14.720585 2 Br s 5 -9.481263 1 Pb s 73 7.107356 2 Br px 34 -6.923638 1 Pb dxx 37 -6.379190 1 Pb dyy 39 -6.380648 1 Pb dzz 100 4.931017 2 Br dyy 102 4.922371 2 Br dzz 64 4.513473 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844987D+00 MO Center= 1.5D+00, 2.3D-06, 2.3D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.281149 2 Br dxy 110 1.261849 2 Br fxxy 99 1.246697 2 Br dxz 92 1.227014 2 Br dxy 111 -1.227932 2 Br fxxz 93 -1.194017 2 Br dxz 120 -1.195883 2 Br fxxy 116 1.181386 2 Br fyyz 121 1.163740 2 Br fxxz 117 -1.148378 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848370D+00 MO Center= 1.6D+00, 9.0D-06, 9.3D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.108546 2 Br fyzz 116 1.925667 2 Br fyyz 127 -1.454104 2 Br fyzz 126 -1.336193 2 Br fyyz 115 -0.911027 2 Br fyyy 118 -0.855614 2 Br fzzz 48 0.629861 1 Pb fyzz 47 0.573823 1 Pb fyyz 125 0.524965 2 Br fyyy 128 0.486696 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849315D+00 MO Center= 1.8D+00, -2.9D-06, -3.0D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.146246 2 Br fyyz 117 -1.957671 2 Br fyzz 126 -1.494765 2 Br fyyz 127 1.373478 2 Br fyzz 118 -0.951675 2 Br fzzz 115 0.895459 2 Br fyyy 128 0.538060 2 Br fzzz 125 -0.498717 2 Br fyyy 47 0.463822 1 Pb fyyz 110 -0.427803 2 Br fxxy Vector 100 Occ=0.000000D+00 E= 1.851742D+00 MO Center= 1.6D+00, -8.8D-07, -9.1D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.462208 2 Br fxxz 110 1.422726 2 Br fxxy 121 -1.323921 2 Br fxxz 117 -1.299599 2 Br fyzz 120 -1.288195 2 Br fxxy 116 -1.259911 2 Br fyyz 99 -1.212500 2 Br dxz 98 -1.179751 2 Br dxy 93 1.148996 2 Br dxz 92 1.117961 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871527D+00 MO Center= -6.5D-01, 5.6D-07, 5.7D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.784659 1 Pb fyzz 47 1.642230 1 Pb fyyz 58 -1.087249 1 Pb fyzz 57 -1.007631 1 Pb fyyz 117 -0.823355 2 Br fyzz 116 -0.751765 2 Br fyyz 46 -0.612649 1 Pb fyyy 49 -0.565671 1 Pb fzzz 127 0.557991 2 Br fyzz 126 0.509700 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873888D+00 MO Center= -7.1D-01, 3.7D-07, 3.8D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837987 1 Pb fyyz 48 -1.694956 1 Pb fyzz 57 -0.937325 1 Pb fyyz 116 -0.862240 2 Br fyyz 58 0.853013 1 Pb fyzz 117 0.801648 2 Br fyzz 126 0.593334 2 Br fyyz 49 -0.585500 1 Pb fzzz 127 -0.552547 2 Br fyzz 46 0.537059 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902322D+00 MO Center= -9.7D-03, 1.8D-06, 1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.529324 1 Pb fxyz 113 3.188110 2 Br fxyz 123 -2.363398 2 Br fxyz 54 -2.178519 1 Pb fxyz 65 1.426874 2 Br s 6 -1.019105 1 Pb s 73 -0.965365 2 Br px 70 -0.554824 2 Br px 102 -0.503769 2 Br dzz 100 -0.494401 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903664D+00 MO Center= -4.6D-02, 2.4D-06, 2.5D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.782256 1 Pb fxyy 45 -1.782246 1 Pb fxzz 112 1.594754 2 Br fxyy 114 -1.594861 2 Br fxzz 122 -1.184115 2 Br fxyy 124 1.184022 2 Br fxzz 53 -1.103252 1 Pb fxyy 55 1.103309 1 Pb fxzz 100 -0.173314 2 Br dyy 102 0.173386 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.984829D+00 MO Center= 5.3D-01, -4.5D-07, -4.6D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.467638 1 Pb s 5 -27.635036 1 Pb s 37 -20.125299 1 Pb dyy 39 -20.125368 1 Pb dzz 34 -19.426472 1 Pb dxx 65 -9.772546 2 Br s 31 -8.372817 1 Pb dyy 33 -8.372851 1 Pb dzz 28 -8.210196 1 Pb dxx 4 -8.148774 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.005010D+00 MO Center= 2.5D-01, -3.2D-07, -3.3D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.278699 2 Br fxxy 111 -2.217353 2 Br fxxz 74 -1.618156 2 Br py 75 1.574600 2 Br pz 41 -1.535889 1 Pb fxxy 42 1.494541 1 Pb fxxz 51 1.099607 1 Pb fxxy 52 -1.070008 1 Pb fxxz 120 -1.069502 2 Br fxxy 121 1.040706 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.022007D+00 MO Center= 6.4D-02, -2.5D-06, -2.6D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.177105 2 Br fxxz 110 2.118493 2 Br fxxy 75 -1.699200 2 Br pz 74 -1.653448 2 Br py 42 -1.618236 1 Pb fxxz 41 -1.574670 1 Pb fxxy 52 1.110260 1 Pb fxxz 51 1.080365 1 Pb fxxy 126 1.024252 2 Br fyyz 128 1.017971 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.025025D+00 MO Center= 6.8D-01, 6.6D-07, 6.8D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.216040 1 Pb s 5 -25.347105 1 Pb s 34 -18.945884 1 Pb dxx 37 -18.703088 1 Pb dyy 39 -18.703269 1 Pb dzz 65 -11.151138 2 Br s 28 -8.079686 1 Pb dxx 4 -7.976036 1 Pb s 31 -7.706813 1 Pb dyy 33 -7.706753 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135358D+00 MO Center= 2.1D+00, 1.9D-07, 2.0D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204711 2 Br py 75 -18.682565 2 Br pz 71 10.996559 2 Br py 72 -10.697580 2 Br pz 77 -6.402548 2 Br py 78 6.228472 2 Br pz 120 -6.159374 2 Br fxxy 125 -6.063612 2 Br fyyy 127 -6.062444 2 Br fyzz 121 5.991910 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137561D+00 MO Center= 2.1D+00, 2.9D-06, 3.0D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182830 2 Br pz 74 18.661271 2 Br py 72 10.984486 2 Br pz 71 10.685830 2 Br py 78 -6.397236 2 Br pz 77 -6.223303 2 Br py 121 -6.154087 2 Br fxxz 126 -6.062268 2 Br fyyz 128 -6.060809 2 Br fzzz 120 -5.986764 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.179497D+00 MO Center= 2.0D-01, 3.3D-07, 3.4D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.101776 1 Pb s 73 14.243535 2 Br px 70 8.179314 2 Br px 122 -6.265150 2 Br fxyy 124 -6.265946 2 Br fxzz 5 -5.413417 1 Pb s 79 5.239003 2 Br px 76 -4.980719 2 Br px 109 -4.694055 2 Br fxxx 119 -4.102444 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255089D+00 MO Center= 1.7D+00, -1.2D-06, -1.2D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.520412 2 Br px 6 -14.470627 1 Pb s 70 13.428221 2 Br px 65 12.127473 2 Br s 119 -8.557649 2 Br fxxx 76 -7.774376 2 Br px 112 -7.149516 2 Br fxyy 114 -7.149905 2 Br fxzz 122 -6.813950 2 Br fxyy 124 -6.813579 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892264D+00 MO Center= -1.1D+00, -3.2D-10, 2.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050599 1 Pb py 15 -5.887847 1 Pb pz 56 -3.266701 1 Pb fyyy 58 -3.275338 1 Pb fyzz 51 -3.249857 1 Pb fxxy 57 3.187958 1 Pb fyyz 59 3.178585 1 Pb fzzz 52 3.162437 1 Pb fxxz 41 -2.501402 1 Pb fxxy 46 -2.499631 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925587D+00 MO Center= -1.1D+00, -5.1D-07, -5.3D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032456 1 Pb pz 14 5.870207 1 Pb py 52 -3.244137 1 Pb fxxz 57 -3.247976 1 Pb fyyz 59 -3.257469 1 Pb fzzz 51 -3.156887 1 Pb fxxy 56 -3.170128 1 Pb fyyy 58 -3.159823 1 Pb fyzz 47 -2.506104 1 Pb fyyz 42 -2.490619 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952924D+00 MO Center= -1.0D+00, 2.8D-07, 2.9D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.777368 1 Pb px 50 -4.989628 1 Pb fxxx 53 -4.997773 1 Pb fxyy 55 -4.997525 1 Pb fxzz 6 -4.221257 1 Pb s 40 -3.581547 1 Pb fxxx 43 -3.597883 1 Pb fxyy 45 -3.598556 1 Pb fxzz 16 3.357089 1 Pb px 5 2.210803 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251197D+00 MO Center= 1.7D+00, 2.2D-05, 2.3D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.609955 2 Br px 70 14.767353 2 Br px 109 -9.964299 2 Br fxxx 112 -9.967924 2 Br fxyy 114 -9.967917 2 Br fxzz 122 -6.971508 2 Br fxyy 124 -6.971516 2 Br fxzz 119 -6.892045 2 Br fxxx 76 -6.411976 2 Br px 65 6.198914 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295648D+00 MO Center= 2.1D+00, -4.6D-09, -1.5D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.456330 2 Br py 75 -26.734025 2 Br pz 71 14.669148 2 Br py 72 -14.283241 2 Br pz 110 -9.940772 2 Br fxxy 115 -9.942679 2 Br fyyy 117 -9.942270 2 Br fyzz 111 9.679255 2 Br fxxz 116 9.680685 2 Br fyyz 118 9.681122 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296645D+00 MO Center= 2.1D+00, -4.1D-05, -4.2D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.477235 2 Br pz 74 26.754352 2 Br py 72 14.681164 2 Br pz 71 14.294925 2 Br py 111 -9.946842 2 Br fxxz 116 -9.948606 2 Br fyyz 118 -9.948369 2 Br fzzz 110 -9.685157 2 Br fxxy 115 -9.686636 2 Br fyyy 117 -9.686899 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349350D+00 MO Center= 2.4D+00, 1.9D-05, 2.0D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.498057 2 Br px 70 16.378174 2 Br px 109 -10.814848 2 Br fxxx 112 -10.838527 2 Br fxyy 114 -10.838567 2 Br fxzz 119 -8.077604 2 Br fxxx 122 -8.005350 2 Br fxyy 124 -8.005316 2 Br fxzz 76 -7.307926 2 Br px 62 -4.904707 2 Br s Vector 120 Occ=0.000000D+00 E= 4.928371D+00 MO Center= -9.5D-01, -2.1D-09, -2.5D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.125459 1 Pb s 4 -29.262494 1 Pb s 37 -19.708569 1 Pb dyy 39 -19.708535 1 Pb dzz 34 -19.222497 1 Pb dxx 5 -17.043929 1 Pb s 3 13.274585 1 Pb s 28 -11.322637 1 Pb dxx 31 -11.219522 1 Pb dyy 33 -11.219656 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.035034D+00 MO Center= 2.1D+00, -4.0D-08, -4.1D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.292070 2 Br s 65 41.243473 2 Br s 62 35.906083 2 Br s 64 -20.627487 2 Br s 97 -18.457197 2 Br dxx 100 -18.329163 2 Br dyy 102 -18.329161 2 Br dzz 94 -13.290679 2 Br dyy 96 -13.290683 2 Br dzz 91 -13.220157 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514251D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.412789 1 Pb s 6 -37.205622 1 Pb s 5 29.368523 1 Pb s 3 -19.048014 1 Pb s 22 -16.195491 1 Pb dxx 25 -16.181287 1 Pb dyy 27 -16.181277 1 Pb dzz 37 8.899423 1 Pb dyy 39 8.899416 1 Pb dzz 34 8.669167 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901382D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176917 1 Pb py 15 -1.145171 1 Pb pz 8 -1.031019 1 Pb py 9 1.003209 1 Pb pz 41 -0.705281 1 Pb fxxy 46 -0.704488 1 Pb fyyy 48 -0.704257 1 Pb fyzz 42 0.686257 1 Pb fxxz 47 0.685242 1 Pb fyyz 49 0.685491 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902146D+01 MO Center= -1.1D+00, 8.5D-09, 8.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178254 1 Pb pz 14 1.146472 1 Pb py 9 -1.031122 1 Pb pz 8 -1.003309 1 Pb py 42 -0.705911 1 Pb fxxz 47 -0.705262 1 Pb fyyz 49 -0.705096 1 Pb fzzz 41 -0.686870 1 Pb fxxy 46 -0.686072 1 Pb fyyy 48 -0.686253 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904048D+01 MO Center= -1.1D+00, 1.8D-09, 1.8D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720620 1 Pb px 7 -1.439709 1 Pb px 6 -1.391474 1 Pb s 40 -1.011927 1 Pb fxxx 43 -1.012137 1 Pb fxyy 45 -1.012146 1 Pb fxzz 10 0.927061 1 Pb px 50 -0.926510 1 Pb fxxx 53 -0.927834 1 Pb fxyy 55 -0.927829 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677180D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.904622 1 Pb s 5 25.651404 1 Pb s 22 -14.749081 1 Pb dxx 25 -14.744150 1 Pb dyy 27 -14.744149 1 Pb dzz 6 -14.607342 1 Pb s 2 -14.152364 1 Pb s 3 -10.633019 1 Pb s 1 6.410348 1 Pb s 37 3.490099 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849840D+01 MO Center= 2.1D+00, 7.4D-11, 7.7D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.588570 2 Br s 85 -15.974380 2 Br dxx 88 -15.973433 2 Br dyy 90 -15.973433 2 Br dzz 61 15.314288 2 Br s 64 13.081270 2 Br s 63 5.272275 2 Br s 91 -4.103680 2 Br dxx 94 -4.109426 2 Br dyy 96 -4.109426 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323918D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.205675 1 Pb s 5 11.032373 1 Pb s 2 -7.499762 1 Pb s 22 -6.373362 1 Pb dxx 25 -6.371713 1 Pb dyy 27 -6.371712 1 Pb dzz 6 -5.125042 1 Pb s 1 4.916679 1 Pb s 3 -4.036254 1 Pb s 37 1.223880 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856365D+02 MO Center= 2.1D+00, -4.0D-12, -4.1D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025555 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359303D+01 MO Center= 2.1D+00, -4.1D-09, -4.2D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050549 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741580D+01 MO Center= 2.1D+00, -1.0D-10, -1.1D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741489D+01 MO Center= 2.1D+00, -1.3D-10, -1.3D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716983 2 Br py 69 -0.697670 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741472D+01 MO Center= 2.1D+00, 3.7D-09, 3.8D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716983 2 Br pz 68 0.697670 2 Br py Vector 6 Occ=1.000000D+00 E=-9.247125D+00 MO Center= 2.1D+00, -6.7D-08, -6.8D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943966 2 Br s 64 0.059301 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.070138D+00 MO Center= 2.1D+00, -2.4D-08, -2.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023692 2 Br px 73 0.093203 2 Br px 112 -0.034902 2 Br fxyy 114 -0.034904 2 Br fxzz 109 -0.033827 2 Br fxxx 76 0.027283 2 Br px 119 -0.025259 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.061035D+00 MO Center= 2.1D+00, -2.3D-08, -2.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726478 2 Br py 72 -0.706910 2 Br pz 74 0.051530 2 Br py 75 -0.050142 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060513D+00 MO Center= 2.1D+00, 3.4D-08, 3.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726422 2 Br pz 71 0.706856 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968776D+00 MO Center= -1.1D+00, 6.4D-09, 6.3D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000213 1 Pb s 2 0.961988 1 Pb s 4 -0.415559 1 Pb s 1 -0.295777 1 Pb s 6 -0.190580 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044979 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040917 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771346D+00 MO Center= -1.1D+00, -2.4D-09, -2.0D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802445 1 Pb py 12 -0.780828 1 Pb pz 8 -0.201280 1 Pb py 9 0.195858 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770772D+00 MO Center= -1.1D+00, 2.8D-09, 2.9D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280861 1 Pb px 13 0.025497 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754327D+00 MO Center= -1.1D+00, -1.4D-08, -1.4D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803966 1 Pb pz 11 0.782308 1 Pb py 9 -0.201611 1 Pb pz 8 -0.196180 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107608D+00 MO Center= 2.1D+00, 8.1D-09, 8.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971330 2 Br dxx 88 -0.485975 2 Br dyy 90 -0.485349 2 Br dzz 91 0.064459 2 Br dxx 94 -0.045272 2 Br dyy 96 -0.045223 2 Br dzz 65 0.038964 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102443D+00 MO Center= 2.1D+00, 3.3D-09, 3.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206106 2 Br dxy 87 -1.173620 2 Br dxz 92 0.089139 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.102025D+00 MO Center= 2.1D+00, 1.8D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206131 2 Br dxz 86 1.173644 2 Br dxy 93 0.089074 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090413D+00 MO Center= 2.1D+00, 1.7D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045916 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090410D+00 MO Center= 2.1D+00, 1.8D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681232 2 Br dyz 95 0.126645 2 Br dyz 90 0.029584 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216635D+00 MO Center= -1.1D+00, 1.2D-08, 1.2D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791539 1 Pb dxx 26 0.786101 1 Pb dyz 25 -0.406414 1 Pb dyy 27 -0.384944 1 Pb dzz 28 0.128021 1 Pb dxx 32 0.122761 1 Pb dyz 31 -0.062261 1 Pb dyy 33 -0.058908 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216172D+00 MO Center= -1.1D+00, 2.1D-08, 2.1D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134112 1 Pb dxy 24 -1.103560 1 Pb dxz 29 0.177575 1 Pb dxy 30 -0.172791 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199404D+00 MO Center= -1.1D+00, 4.5D-08, 4.6D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794473 1 Pb dyy 27 -0.794473 1 Pb dzz 31 0.118050 1 Pb dyy 33 -0.118050 1 Pb dzz 26 0.043397 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199039D+00 MO Center= -1.1D+00, 1.3D-07, 1.4D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138902 1 Pb dxz 23 1.108221 1 Pb dxy 30 0.170107 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194277D+00 MO Center= -1.1D+00, 2.5D-08, 2.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378687 1 Pb dyz 22 -0.456854 1 Pb dxx 27 0.244281 1 Pb dzz 25 0.206627 1 Pb dyy 32 0.203354 1 Pb dyz 6 -0.093262 1 Pb s 28 -0.058711 1 Pb dxx 33 0.045988 1 Pb dzz 31 0.040434 1 Pb dyy 3 0.026932 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004311D+00 MO Center= 2.0D+00, -2.5D-07, -2.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600781 2 Br s 65 0.305152 2 Br s 64 0.265449 2 Br s 5 0.043510 1 Pb s 22 -0.043150 1 Pb dxx 3 -0.040861 1 Pb s 62 -0.035607 2 Br s 73 -0.030184 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395061D-01 MO Center= -9.8D-01, 1.5D-06, 1.5D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407641 1 Pb s 3 -0.716553 1 Pb s 5 0.490663 1 Pb s 2 0.446510 1 Pb s 4 -0.320134 1 Pb s 37 -0.241537 1 Pb dyy 39 -0.241504 1 Pb dzz 34 -0.229110 1 Pb dxx 1 -0.122489 1 Pb s 33 -0.095290 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.485109D-01 MO Center= 2.0D+00, -2.0D-07, -2.1D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285083 2 Br py 75 -0.277405 2 Br pz 77 0.251394 2 Br py 78 -0.244623 2 Br pz 80 0.177544 2 Br py 81 -0.172762 2 Br pz 71 -0.077083 2 Br py 120 0.075435 2 Br fxxy 72 0.075007 2 Br pz 121 -0.073404 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.468537D-01 MO Center= 2.0D+00, 9.5D-07, 9.6D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295613 2 Br pz 74 0.287651 2 Br py 78 0.249219 2 Br pz 77 0.242507 2 Br py 81 0.178717 2 Br pz 80 0.173904 2 Br py 72 -0.071788 2 Br pz 121 0.070292 2 Br fxxz 71 -0.069855 2 Br py 120 0.068399 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.783942D-01 MO Center= 1.3D+00, 4.8D-07, 4.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315442 1 Pb px 76 -0.291497 2 Br px 6 -0.275969 1 Pb s 79 -0.215802 2 Br px 10 -0.201083 1 Pb px 73 -0.198625 2 Br px 70 0.148008 2 Br px 119 -0.117068 2 Br fxxx 13 0.114223 1 Pb px 3 0.104016 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912412D-01 MO Center= -1.0D+00, 1.0D-06, 1.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485397 1 Pb py 18 -0.472319 1 Pb pz 11 -0.287013 1 Pb py 12 0.279281 1 Pb pz 20 0.182747 1 Pb py 21 -0.177824 1 Pb pz 14 0.164936 1 Pb py 15 -0.160492 1 Pb pz 8 0.060606 1 Pb py 74 -0.059770 2 Br py Vector 30 Occ=0.000000D+00 E=-2.725656D-01 MO Center= -1.1D+00, 4.1D-06, 4.2D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647168 1 Pb pz 17 0.629735 1 Pb py 12 -0.268164 1 Pb pz 11 -0.260939 1 Pb py 21 0.199627 1 Pb pz 20 0.194249 1 Pb py 15 0.184581 1 Pb pz 14 0.179609 1 Pb py 57 -0.165063 1 Pb fyyz 58 -0.163433 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.462241D-01 MO Center= -5.3D-01, -6.5D-06, -6.7D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.932001 1 Pb s 16 0.677800 1 Pb px 10 -0.357619 1 Pb px 19 0.341641 1 Pb px 79 0.303436 2 Br px 65 -0.262720 2 Br s 34 -0.247587 1 Pb dxx 37 -0.207453 1 Pb dyy 39 -0.208039 1 Pb dzz 13 0.199597 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357775D-01 MO Center= -1.2D-01, 2.2D-05, 2.3D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.878813 1 Pb s 66 -3.047402 2 Br s 5 -1.121601 1 Pb s 39 -1.097783 1 Pb dzz 37 -1.088916 1 Pb dyy 82 0.806448 2 Br px 34 -0.795322 1 Pb dxx 106 0.733885 2 Br dyy 108 0.733229 2 Br dzz 103 0.594929 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.773193D-02 MO Center= 3.1D+00, 9.3D-05, 9.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.757554 1 Pb s 66 1.460529 2 Br s 82 0.924805 2 Br px 5 -0.706825 1 Pb s 73 -0.671535 2 Br px 79 -0.639122 2 Br px 39 -0.630337 1 Pb dzz 37 -0.621882 1 Pb dyy 119 0.329644 2 Br fxxx 38 -0.309714 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.305259D-02 MO Center= 1.7D+00, 2.8D-06, 7.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920648 2 Br py 84 -0.896107 2 Br pz 80 -0.639551 2 Br py 81 0.622487 2 Br pz 74 -0.500874 2 Br py 75 0.487488 2 Br pz 17 -0.328368 1 Pb py 18 0.319569 1 Pb pz 125 0.255817 2 Br fyyy 127 0.256227 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.287367D-02 MO Center= 1.6D+00, -9.9D-05, -1.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919504 2 Br pz 83 0.894991 2 Br py 81 -0.582547 2 Br pz 80 -0.567033 2 Br py 36 0.453378 1 Pb dxz 35 0.441235 1 Pb dxy 75 -0.377770 2 Br pz 74 -0.367734 2 Br py 126 0.200695 2 Br fyyz 128 0.201542 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.497573D-02 MO Center= -1.7D+00, -2.3D-05, -2.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674678 1 Pb px 16 -0.890260 1 Pb px 103 -0.677058 2 Br dxx 79 0.607009 2 Br px 6 0.602366 1 Pb s 10 0.253132 1 Pb px 73 0.252125 2 Br px 66 0.239445 2 Br s 122 -0.237676 2 Br fxyy 124 -0.237830 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.682222D-02 MO Center= -1.3D+00, -1.6D-05, -1.6D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018757 1 Pb py 21 -0.991325 1 Pb pz 17 -0.820375 1 Pb py 18 0.798285 1 Pb pz 35 -0.621626 1 Pb dxy 36 0.604890 1 Pb dxz 104 0.344314 2 Br dxy 105 -0.335043 2 Br dxz 83 -0.269327 2 Br py 84 0.262071 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909476D-02 MO Center= -7.4D-01, -3.0D-06, -2.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793416 1 Pb dxz 35 0.772051 1 Pb dxy 21 -0.681027 1 Pb pz 20 -0.662695 1 Pb py 18 0.507720 1 Pb pz 17 0.494054 1 Pb py 105 -0.414487 2 Br dxz 104 -0.403327 2 Br dxy 81 0.265419 2 Br pz 80 0.258272 2 Br py Vector 39 Occ=0.000000D+00 E=-3.806058D-02 MO Center= -6.8D-01, 1.7D-05, 1.7D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925243 1 Pb dyy 39 -0.925162 1 Pb dzz 106 0.236907 2 Br dyy 108 -0.236894 2 Br dzz 31 -0.200870 1 Pb dyy 33 0.200870 1 Pb dzz 25 -0.144959 1 Pb dyy 27 0.144961 1 Pb dzz 38 0.050628 1 Pb dyz 122 -0.035228 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.573602D-02 MO Center= -3.8D-01, 1.8D-05, 1.8D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726013 1 Pb dyz 6 -1.285259 1 Pb s 5 0.832197 1 Pb s 66 -0.690962 2 Br s 39 0.604006 1 Pb dzz 82 0.575361 2 Br px 37 0.556768 1 Pb dyy 107 0.456096 2 Br dyz 32 -0.365758 1 Pb dyz 34 0.345384 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.259946D-02 MO Center= 8.9D-01, -9.8D-06, -9.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.801028 1 Pb py 21 0.779453 1 Pb pz 17 0.731862 1 Pb py 18 -0.712152 1 Pb pz 35 -0.653225 1 Pb dxy 36 0.635630 1 Pb dxz 83 0.565246 2 Br py 84 -0.550019 2 Br pz 104 0.505032 2 Br dxy 105 -0.491430 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.527065D-03 MO Center= 4.0D-01, 1.7D-05, 1.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015617 1 Pb pz 20 0.988262 1 Pb py 18 -0.839716 1 Pb pz 17 -0.817096 1 Pb py 84 -0.594372 2 Br pz 83 -0.578364 2 Br py 36 0.515458 1 Pb dxz 35 0.501574 1 Pb dxy 105 -0.365319 2 Br dxz 104 -0.355478 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.914563D-02 MO Center= 2.7D-01, -4.3D-06, -4.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.378123 1 Pb s 65 -2.170935 2 Br s 37 -1.934011 1 Pb dyy 39 -1.926321 1 Pb dzz 5 -1.839311 1 Pb s 82 -0.797770 2 Br px 16 0.691112 1 Pb px 100 0.485076 2 Br dyy 102 0.485065 2 Br dzz 64 0.464008 2 Br s Vector 44 Occ=0.000000D+00 E= 4.978071D-02 MO Center= 1.7D+00, 2.6D-06, 2.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.791821 2 Br dyy 108 -0.791842 2 Br dzz 37 -0.421487 1 Pb dyy 39 0.421511 1 Pb dzz 94 0.099046 2 Br dyy 96 -0.099049 2 Br dzz 53 0.086619 1 Pb fxyy 55 -0.086619 1 Pb fxzz 88 -0.081625 2 Br dyy 90 0.081626 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.137588D-02 MO Center= 1.5D+00, 2.8D-06, 2.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.531284 2 Br dyz 38 -0.894266 1 Pb dyz 65 0.555034 2 Br s 6 -0.444236 1 Pb s 66 0.322228 2 Br s 106 -0.233577 2 Br dyy 37 0.220414 1 Pb dyy 39 0.195950 1 Pb dzz 95 0.191412 2 Br dyz 108 -0.191678 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.257464D-02 MO Center= 1.5D+00, -4.2D-05, -4.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.152868 1 Pb s 66 2.083334 2 Br s 65 1.888582 2 Br s 103 -1.783346 2 Br dxx 34 -1.562902 1 Pb dxx 5 -1.324344 1 Pb s 16 1.251144 1 Pb px 19 -1.094135 1 Pb px 37 -0.961929 1 Pb dyy 39 -0.959645 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.134472D-01 MO Center= 1.1D+00, -7.4D-05, -7.6D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.689770 1 Pb s 66 5.587328 2 Br s 5 -3.649926 1 Pb s 65 3.290415 2 Br s 37 -2.917100 1 Pb dyy 39 -2.914658 1 Pb dzz 34 -2.701970 1 Pb dxx 106 -2.465866 2 Br dyy 108 -2.467483 2 Br dzz 103 -1.600085 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.138608D-01 MO Center= 8.5D-01, 4.2D-05, 4.3D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.408354 1 Pb dxz 35 1.370426 1 Pb dxy 105 1.352165 2 Br dxz 104 1.315750 2 Br dxy 84 -0.475746 2 Br pz 83 -0.462934 2 Br py 21 0.441600 1 Pb pz 20 0.429707 1 Pb py 30 -0.277218 1 Pb dxz 29 -0.269752 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.201551D-01 MO Center= 7.6D-01, -2.4D-06, -2.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.376941 1 Pb dxy 36 -1.339859 1 Pb dxz 104 1.296483 2 Br dxy 105 -1.261567 2 Br dxz 83 -0.508372 2 Br py 20 0.492596 1 Pb py 84 0.494682 2 Br pz 21 -0.479331 1 Pb pz 74 0.336240 2 Br py 75 -0.327184 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.433512D-01 MO Center= 1.4D+00, 3.0D-05, 3.1D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.145644 1 Pb s 34 -4.192778 1 Pb dxx 5 -3.803350 1 Pb s 37 -2.588780 1 Pb dyy 39 -2.586961 1 Pb dzz 65 -2.018749 2 Br s 103 1.887471 2 Br dxx 73 1.670155 2 Br px 66 -1.330953 2 Br s 82 -1.188094 2 Br px Vector 51 Occ=0.000000D+00 E= 1.814539D-01 MO Center= 1.9D+00, 1.0D-06, 1.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880508 2 Br py 81 -2.802789 2 Br pz 74 2.257684 2 Br py 75 -2.196767 2 Br pz 125 -1.576514 2 Br fyyy 127 -1.574460 2 Br fyzz 126 1.531806 2 Br fyyz 128 1.534035 2 Br fzzz 120 -1.514276 2 Br fxxy 121 1.473419 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823212D-01 MO Center= 2.0D+00, 2.4D-05, 2.4D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912961 2 Br pz 80 2.834371 2 Br py 75 2.303856 2 Br pz 74 2.241701 2 Br py 126 -1.602142 2 Br fyyz 128 -1.599798 2 Br fzzz 125 -1.556570 2 Br fyyy 127 -1.559116 2 Br fyzz 121 -1.538686 2 Br fxxz 120 -1.497173 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723764D-01 MO Center= 2.2D-01, -6.4D-06, -6.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.183868 1 Pb s 79 -5.771920 2 Br px 34 -4.829154 1 Pb dxx 5 -4.159398 1 Pb s 37 -2.689791 1 Pb dyy 39 -2.688661 1 Pb dzz 73 -2.677474 2 Br px 103 2.415520 2 Br dxx 119 2.342506 2 Br fxxx 122 2.274765 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.175121D-01 MO Center= -1.1D+00, -4.8D-07, -4.9D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.378141 1 Pb pz 17 3.287191 1 Pb py 52 -1.752858 1 Pb fxxz 51 -1.705666 1 Pb fxxy 59 -1.575760 1 Pb fzzz 56 -1.536822 1 Pb fyyy 57 -1.451647 1 Pb fyyz 58 -1.402106 1 Pb fyzz 21 -1.220158 1 Pb pz 20 -1.187307 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.229009D-01 MO Center= -2.4D-01, 2.9D-06, 2.9D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.195842 1 Pb px 79 3.456075 2 Br px 6 -3.253483 1 Pb s 65 -3.237345 2 Br s 34 2.905724 1 Pb dxx 50 -2.011135 1 Pb fxxx 5 1.944576 1 Pb s 53 -1.165177 1 Pb fxyy 55 -1.168073 1 Pb fxzz 122 -1.053938 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490770D-01 MO Center= -1.1D+00, -5.8D-08, -5.2D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269968 1 Pb py 18 -3.181930 1 Pb pz 51 -1.689666 1 Pb fxxy 52 1.644175 1 Pb fxxz 58 -1.563662 1 Pb fyzz 57 1.535795 1 Pb fyyz 56 -1.394825 1 Pb fyyy 59 1.352528 1 Pb fzzz 20 -1.110142 1 Pb py 21 1.080253 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.206024D-01 MO Center= 6.3D-01, 7.5D-07, 7.7D-07, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.312041 2 Br fxxy 121 -1.276692 2 Br fxxz 51 1.075346 1 Pb fxxy 52 -1.046374 1 Pb fxxz 104 0.960604 2 Br dxy 105 -0.934724 2 Br dxz 74 -0.825091 2 Br py 75 0.802860 2 Br pz 98 -0.786105 2 Br dxy 99 0.764925 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.288845D-01 MO Center= 8.9D-01, 3.2D-05, 3.3D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.300080 2 Br fxxz 120 1.265053 2 Br fxxy 105 1.084463 2 Br dxz 104 1.055245 2 Br dxy 52 0.977216 1 Pb fxxz 99 -0.967515 2 Br dxz 51 0.950888 1 Pb fxxy 98 -0.941448 2 Br dxy 75 -0.820702 2 Br pz 74 -0.798593 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386994D-01 MO Center= 1.3D-01, -1.3D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.825434 1 Pb px 54 2.551205 1 Pb fxyz 79 1.575650 2 Br px 103 -1.260671 2 Br dxx 53 -1.103210 1 Pb fxyy 65 -1.096807 2 Br s 55 -1.033490 1 Pb fxzz 34 0.949759 1 Pb dxx 101 -0.917200 2 Br dyz 123 -0.843644 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.436500D-01 MO Center= 1.5D-02, -1.5D-06, -1.5D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.425535 1 Pb fxyy 55 -1.425581 1 Pb fxzz 100 -0.603263 2 Br dyy 102 0.603268 2 Br dzz 122 -0.484001 2 Br fxyy 124 0.483990 2 Br fxzz 106 0.396024 2 Br dyy 108 -0.396008 2 Br dzz 43 0.217455 1 Pb fxyy 45 -0.217462 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.548345D-01 MO Center= 8.8D-01, -1.1D-05, -1.2D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.035746 1 Pb px 6 3.095446 1 Pb s 79 2.053803 2 Br px 103 -1.851208 2 Br dxx 55 -1.546365 1 Pb fxzz 53 -1.512832 1 Pb fxyy 65 -1.380406 2 Br s 5 -1.267901 1 Pb s 97 1.269013 2 Br dxx 54 -1.228579 1 Pb fxyz Vector 62 Occ=0.000000D+00 E= 4.730988D-01 MO Center= -8.1D-01, -1.7D-06, -1.7D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.476607 1 Pb fyyz 58 -1.351926 1 Pb fyzz 59 -0.586394 1 Pb fzzz 56 0.547491 1 Pb fyyy 98 0.465071 2 Br dxy 99 -0.452326 2 Br dxz 104 -0.411848 2 Br dxy 105 0.400563 2 Br dxz 47 0.227104 1 Pb fyyz 48 -0.207395 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731954D-01 MO Center= -9.0D-01, -1.3D-06, -1.3D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.631638 1 Pb fyzz 57 1.508799 1 Pb fyyz 56 -0.463218 1 Pb fyyy 59 -0.419983 1 Pb fzzz 99 0.374835 2 Br dxz 98 0.364468 2 Br dxy 105 -0.328249 2 Br dxz 104 -0.319168 2 Br dxy 48 0.260935 1 Pb fyzz 47 0.241774 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.794670D-01 MO Center= 1.4D+00, 2.6D-06, 2.7D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984789 2 Br dyy 102 -0.984775 2 Br dzz 53 0.884980 1 Pb fxyy 55 -0.885141 1 Pb fxzz 106 -0.824889 2 Br dyy 108 0.824990 2 Br dzz 122 -0.495606 2 Br fxyy 124 0.495613 2 Br fxzz 43 0.137597 1 Pb fxyy 45 -0.137624 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.800289D-01 MO Center= 1.4D+00, 1.1D-06, 1.1D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.930498 2 Br dyz 54 1.792774 1 Pb fxyz 107 -1.620667 2 Br dyz 123 -1.003345 2 Br fxyz 6 -0.557517 1 Pb s 16 -0.471305 1 Pb px 65 0.306665 2 Br s 44 0.277493 1 Pb fxyz 89 -0.263699 2 Br dyz 97 -0.261792 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.882216D-01 MO Center= 1.3D+00, -8.0D-07, -8.3D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.444281 2 Br dxy 99 -1.405376 2 Br dxz 104 -1.188498 2 Br dxy 105 1.156483 2 Br dxz 56 -0.488653 1 Pb fyyy 59 0.489513 1 Pb fzzz 74 -0.463583 2 Br py 51 0.457621 1 Pb fxxy 75 0.451097 2 Br pz 120 0.449980 2 Br fxxy Vector 67 Occ=0.000000D+00 E= 4.941322D-01 MO Center= 1.2D+00, 5.5D-07, 5.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.362613 2 Br dxz 98 1.325909 2 Br dxy 105 -1.103940 2 Br dxz 104 -1.074203 2 Br dxy 58 -0.704814 1 Pb fyzz 57 -0.690918 1 Pb fyyz 121 0.615799 2 Br fxxz 120 0.599210 2 Br fxxy 52 0.574209 1 Pb fxxz 51 0.558742 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.969141D-01 MO Center= 1.3D+00, -1.5D-05, -1.5D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.471708 2 Br s 73 3.960608 2 Br px 6 2.735416 1 Pb s 97 -2.639131 2 Br dxx 119 -2.363888 2 Br fxxx 70 2.078253 2 Br px 64 -2.042107 2 Br s 66 2.023278 2 Br s 79 1.839494 2 Br px 106 -1.774481 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.354506D-01 MO Center= 2.1D+00, 1.9D-06, 2.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881792 2 Br fyzz 126 1.860152 2 Br fyyz 125 0.604516 2 Br fyyy 128 -0.595857 2 Br fzzz 117 0.251229 2 Br fyzz 116 -0.247546 2 Br fyyz 115 -0.094656 2 Br fyyy 118 0.094124 2 Br fzzz 58 0.080895 1 Pb fyzz 57 -0.079510 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.354516D-01 MO Center= 2.1D+00, 1.8D-06, 1.9D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.849082 2 Br fyyz 127 1.825177 2 Br fyzz 128 -0.637221 2 Br fzzz 125 -0.630827 2 Br fyyy 116 -0.266906 2 Br fyyz 117 -0.264308 2 Br fyzz 57 -0.090196 1 Pb fyyz 58 -0.089469 1 Pb fyzz 118 0.078978 2 Br fzzz 115 0.077360 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.389968D-01 MO Center= 1.8D+00, 1.5D-06, 1.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.020981 2 Br fxyy 124 -2.020539 2 Br fxzz 53 0.623910 1 Pb fxyy 55 -0.623389 1 Pb fxzz 112 -0.265243 2 Br fxyy 114 0.265942 2 Br fxzz 43 0.155513 1 Pb fxyy 45 -0.155356 1 Pb fxzz 123 0.127532 2 Br fxyz 31 0.126380 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.390859D-01 MO Center= 1.7D+00, 1.8D-06, 1.9D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.030043 2 Br fxyz 6 -1.390820 1 Pb s 54 1.245174 1 Pb fxyz 5 0.631194 1 Pb s 65 -0.569987 2 Br s 113 -0.529331 2 Br fxyz 34 0.425510 1 Pb dxx 39 0.354077 1 Pb dzz 37 0.351918 1 Pb dyy 44 0.309335 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.218408D-01 MO Center= -3.5D-01, 3.3D-06, 3.4D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.191076 1 Pb s 5 -28.129087 1 Pb s 34 -16.599526 1 Pb dxx 37 -16.126702 1 Pb dyy 39 -16.128698 1 Pb dzz 65 13.278366 2 Br s 64 -3.953778 2 Br s 28 -3.687357 1 Pb dxx 31 -3.616892 1 Pb dyy 33 -3.611614 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.541564D-01 MO Center= 2.2D+00, -1.2D-04, -1.2D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.485866 1 Pb s 65 -19.803139 2 Br s 5 -11.275053 1 Pb s 34 -7.087350 1 Pb dxx 64 6.155131 2 Br s 37 -6.020319 1 Pb dyy 39 -6.022191 1 Pb dzz 73 5.024308 2 Br px 97 4.992793 2 Br dxx 100 4.958512 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.673768D-01 MO Center= 9.9D-01, 1.8D-04, 1.9D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.555713 2 Br pz 74 3.466569 2 Br py 121 -3.200254 2 Br fxxz 120 -3.120571 2 Br fxxy 72 1.873664 2 Br pz 71 1.826683 2 Br py 126 -1.276401 2 Br fyyz 128 -1.276241 2 Br fzzz 125 -1.244099 2 Br fyyy 127 -1.244288 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.674117D-01 MO Center= 1.2D+00, 2.0D-06, 2.5D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.201763 2 Br py 120 -3.150692 2 Br fxxy 75 -3.122865 2 Br pz 121 3.072441 2 Br fxxz 71 1.683565 2 Br py 72 -1.642086 2 Br pz 125 -1.081932 2 Br fyyy 127 -1.082587 2 Br fyzz 126 1.056126 2 Br fyyz 128 1.055403 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 7.728505D-01 MO Center= -1.2D+00, -2.1D-05, -2.1D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.758928 1 Pb s 65 -6.226013 2 Br s 5 -4.828919 1 Pb s 37 -2.864781 1 Pb dyy 73 -2.875648 2 Br px 39 -2.857250 1 Pb dzz 16 2.803781 1 Pb px 53 -1.894932 1 Pb fxyy 55 -1.896983 1 Pb fxzz 28 -1.646176 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832649D-01 MO Center= -1.1D+00, -4.2D-06, -4.3D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489192 1 Pb dyy 33 -1.489169 1 Pb dzz 37 -0.845459 1 Pb dyy 39 0.845570 1 Pb dzz 25 -0.709469 1 Pb dyy 27 0.709468 1 Pb dzz 122 -0.270247 2 Br fxyy 124 0.270253 2 Br fxzz 106 0.124167 2 Br dyy 108 -0.124177 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.872243D-01 MO Center= -1.1D+00, -1.8D-06, -1.8D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.932148 1 Pb s 32 -2.937955 1 Pb dyz 5 -2.059329 1 Pb s 34 -1.711744 1 Pb dxx 38 1.680438 1 Pb dyz 26 1.395932 1 Pb dyz 37 -1.260275 1 Pb dyy 39 -1.214388 1 Pb dzz 73 0.714440 2 Br px 65 0.650032 2 Br s Vector 80 Occ=0.000000D+00 E= 8.053530D-01 MO Center= 1.2D+00, 8.0D-07, 9.0D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.977349 2 Br py 75 -5.813152 2 Br pz 125 -3.193245 2 Br fyyy 127 -3.183943 2 Br fyzz 71 3.166951 2 Br py 126 3.095665 2 Br fyyz 128 3.105754 2 Br fzzz 72 -3.079955 2 Br pz 80 2.564818 2 Br py 81 -2.494336 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.055555D-01 MO Center= 1.4D+00, -2.7D-05, -2.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934961 2 Br pz 74 5.771872 2 Br py 126 -3.237273 2 Br fyyz 128 -3.228673 2 Br fzzz 72 3.145859 2 Br pz 125 -3.139738 2 Br fyyy 127 -3.149091 2 Br fyzz 71 3.059414 2 Br py 81 2.597224 2 Br pz 80 2.525881 2 Br py Vector 82 Occ=0.000000D+00 E= 8.283482D-01 MO Center= -2.4D-01, -3.1D-07, -3.2D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.249681 2 Br py 75 -4.134979 2 Br pz 125 -2.285701 2 Br fyyy 127 -2.282175 2 Br fyzz 71 2.238165 2 Br py 126 2.220290 2 Br fyyz 128 2.224110 2 Br fzzz 72 -2.177756 2 Br pz 80 2.048692 2 Br py 81 -1.993399 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.305363D-01 MO Center= -2.7D-01, 6.8D-06, 7.0D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.071925 2 Br pz 74 3.962020 2 Br py 72 2.141732 2 Br pz 126 -2.135854 2 Br fyyz 128 -2.133009 2 Br fzzz 71 2.083925 2 Br py 125 -2.075351 2 Br fyyy 127 -2.078447 2 Br fyzz 121 -1.996154 2 Br fxxz 120 -1.942287 2 Br fxxy Vector 84 Occ=0.000000D+00 E= 8.910960D-01 MO Center= 1.6D+00, -8.9D-06, -9.2D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.112101 2 Br px 79 7.641696 2 Br px 122 -6.441476 2 Br fxyy 124 -6.442219 2 Br fxzz 6 -5.690771 1 Pb s 70 4.301643 2 Br px 34 4.114609 1 Pb dxx 119 -3.939261 2 Br fxxx 103 -3.756184 2 Br dxx 16 3.395427 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.035244D+00 MO Center= 4.2D-01, -5.3D-06, -5.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.698051 1 Pb s 5 -8.230000 1 Pb s 37 -4.495917 1 Pb dyy 39 -4.496107 1 Pb dzz 34 -4.176503 1 Pb dxx 16 3.073756 1 Pb px 73 -2.368565 2 Br px 53 -1.931539 1 Pb fxyy 55 -1.932054 1 Pb fxzz 119 1.830918 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320870D+00 MO Center= -1.1D+00, -2.2D-06, -2.3D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095979 1 Pb pz 14 3.985787 1 Pb py 52 -3.379461 1 Pb fxxz 59 -3.371276 1 Pb fzzz 57 -3.347136 1 Pb fyyz 51 -3.288546 1 Pb fxxy 56 -3.281259 1 Pb fyyy 58 -3.255058 1 Pb fyzz 18 2.794933 1 Pb pz 17 2.719744 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328970D+00 MO Center= -1.1D+00, -8.4D-08, -8.5D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035993 1 Pb py 15 -3.927419 1 Pb pz 58 -3.400513 1 Pb fyzz 51 -3.378525 1 Pb fxxy 56 -3.379468 1 Pb fyyy 57 3.310805 1 Pb fyyz 52 3.287637 1 Pb fxxz 59 3.287962 1 Pb fzzz 17 2.871605 1 Pb py 18 -2.794352 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389594D+00 MO Center= 1.1D-01, -3.4D-06, -3.5D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 31.294657 2 Br s 64 -9.309886 2 Br s 100 -9.247886 2 Br dyy 102 -9.247814 2 Br dzz 97 -9.112570 2 Br dxx 6 7.637318 1 Pb s 13 -4.804712 1 Pb px 50 4.111659 1 Pb fxxx 53 4.051528 1 Pb fxyy 55 4.050677 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415290D+00 MO Center= 1.5D+00, -4.6D-06, -4.8D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.340225 2 Br s 6 17.506785 1 Pb s 64 -15.794900 2 Br s 97 -15.468336 2 Br dxx 100 -15.107292 2 Br dyy 102 -15.107297 2 Br dzz 103 -7.332936 2 Br dxx 106 -7.009821 2 Br dyy 108 -7.009818 2 Br dzz 66 5.751461 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795899D+00 MO Center= 9.2D-01, 2.6D-06, 2.7D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.313772 2 Br fxxy 111 -1.278383 2 Br fxxz 41 1.137959 1 Pb fxxy 92 -1.136346 2 Br dxy 42 -1.107305 1 Pb fxxz 93 1.105737 2 Br dxz 98 1.096674 2 Br dxy 99 -1.067133 2 Br dxz 120 -0.847059 2 Br fxxy 121 0.824241 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801948D+00 MO Center= 1.0D+00, 5.7D-06, 5.9D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.318183 2 Br fxxz 110 1.282674 2 Br fxxy 93 -1.209039 2 Br dxz 92 -1.176470 2 Br dxy 99 1.166442 2 Br dxz 98 1.135021 2 Br dxy 42 1.078729 1 Pb fxxz 41 1.049671 1 Pb fxxy 121 -0.839090 2 Br fxxz 120 -0.816488 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806408D+00 MO Center= 6.8D-01, 2.0D-07, 2.0D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.801200 1 Pb s 113 -4.070973 2 Br fxyz 44 2.804794 1 Pb fxyz 5 -2.678857 1 Pb s 65 -2.626547 2 Br s 123 2.521021 2 Br fxyz 34 -2.011265 1 Pb dxx 37 -1.913998 1 Pb dyy 39 -1.912234 1 Pb dzz 54 -1.426691 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807221D+00 MO Center= 7.1D-01, -1.3D-06, -1.4D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.074033 2 Br fxyy 114 -2.074427 2 Br fxzz 43 -1.401848 1 Pb fxyy 45 1.401692 1 Pb fxzz 122 -1.286443 2 Br fxyy 124 1.286049 2 Br fxzz 53 0.712406 1 Pb fxyy 55 -0.712023 1 Pb fxzz 113 0.110654 2 Br fxyz 100 0.107999 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819089D+00 MO Center= 2.0D+00, -5.7D-06, -5.8D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.354631 2 Br dyy 96 -1.356634 2 Br dzz 100 -1.308935 2 Br dyy 102 1.286310 2 Br dzz 108 -0.524429 2 Br dzz 106 0.514307 2 Br dyy 88 -0.395442 2 Br dyy 90 0.395103 2 Br dzz 45 0.296669 1 Pb fxzz 43 -0.293752 1 Pb fxyy Vector 95 Occ=0.000000D+00 E= 1.819091D+00 MO Center= 2.0D+00, -6.1D-06, -6.4D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.710345 2 Br dyz 6 2.647158 1 Pb s 101 2.594759 2 Br dyz 107 -1.039113 2 Br dyz 65 -0.914750 2 Br s 5 -0.894306 1 Pb s 89 0.790251 2 Br dyz 34 -0.670323 1 Pb dxx 37 -0.650848 1 Pb dyy 39 -0.644395 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844838D+00 MO Center= 6.4D-01, -4.4D-06, -4.5D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.782913 1 Pb s 5 -18.224545 1 Pb s 65 -16.502477 2 Br s 34 -13.498218 1 Pb dxx 37 -12.946034 1 Pb dyy 39 -12.947070 1 Pb dzz 73 6.690346 2 Br px 100 5.337681 2 Br dyy 102 5.334148 2 Br dzz 4 -5.284102 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848818D+00 MO Center= -2.2D-01, 3.4D-07, 3.5D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.635207 1 Pb fyzz 47 1.498616 1 Pb fyyz 117 1.302075 2 Br fyzz 116 1.195777 2 Br fyyz 58 -0.968419 1 Pb fyzz 57 -0.894302 1 Pb fyyz 127 -0.848095 2 Br fyzz 126 -0.779887 2 Br fyyz 46 -0.569539 1 Pb fyyy 49 -0.524797 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848835D+00 MO Center= -2.2D-01, 1.8D-07, 1.9D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.672966 1 Pb fyyz 48 -1.537612 1 Pb fyzz 116 1.290789 2 Br fyyz 117 -1.184003 2 Br fyzz 57 -0.866825 1 Pb fyyz 126 -0.820454 2 Br fyyz 58 0.789536 1 Pb fyzz 127 0.751282 2 Br fyzz 49 -0.531109 1 Pb fzzz 46 0.485166 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865147D+00 MO Center= 1.3D+00, 1.5D-06, 1.5D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.176834 2 Br fyzz 116 2.033687 2 Br fyyz 127 -1.409651 2 Br fyzz 126 -1.315061 2 Br fyyz 48 -0.963959 1 Pb fyzz 47 -0.898788 1 Pb fyyz 115 -0.706337 2 Br fyyy 118 -0.658491 2 Br fzzz 58 0.586596 1 Pb fyzz 57 0.549504 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865153D+00 MO Center= 1.3D+00, 1.4D-06, 1.4D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.144717 2 Br fyyz 117 -2.001231 2 Br fyzz 126 -1.443336 2 Br fyyz 127 1.349270 2 Br fyzz 47 -0.999236 1 Pb fyyz 48 0.934530 1 Pb fyzz 118 -0.737134 2 Br fzzz 115 0.689736 2 Br fyyy 57 0.539679 1 Pb fyyz 58 -0.501927 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877830D+00 MO Center= 1.8D+00, 6.1D-07, 6.3D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.642071 2 Br dxy 92 1.618000 2 Br dxy 99 1.597874 2 Br dxz 93 -1.574451 2 Br dxz 74 1.349354 2 Br py 75 -1.313039 2 Br pz 120 -1.215568 2 Br fxxy 121 1.182853 2 Br fxxz 110 0.806001 2 Br fxxy 104 0.800268 2 Br dxy Vector 102 Occ=0.000000D+00 E= 1.880718D+00 MO Center= 1.8D+00, 6.2D-06, 6.4D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.592083 2 Br dxz 93 1.563686 2 Br dxz 98 -1.549228 2 Br dxy 92 1.521595 2 Br dxy 75 1.265504 2 Br pz 121 -1.271301 2 Br fxxz 74 1.231437 2 Br py 120 -1.237079 2 Br fxxy 111 0.946287 2 Br fxxz 110 0.920814 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.898048D+00 MO Center= 4.1D-01, 3.0D-06, 3.1D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.910429 2 Br fxyy 114 -1.910119 2 Br fxzz 43 1.591222 1 Pb fxyy 45 -1.591219 1 Pb fxzz 122 -1.368664 2 Br fxyy 124 1.369118 2 Br fxzz 53 -1.000523 1 Pb fxyy 55 1.000069 1 Pb fxzz 100 -0.194536 2 Br dyy 102 0.193242 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898330D+00 MO Center= 3.9D-01, 3.0D-06, 3.1D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.090322 1 Pb s 113 -3.784350 2 Br fxyz 44 -3.182200 1 Pb fxyz 5 -2.743489 1 Pb s 123 2.713032 2 Br fxyz 54 1.997453 1 Pb fxyz 37 -1.978141 1 Pb dyy 34 -1.964537 1 Pb dxx 39 -1.974029 1 Pb dzz 65 -1.793559 2 Br s Vector 105 Occ=0.000000D+00 E= 1.947358D+00 MO Center= -1.7D-01, -4.6D-06, -4.8D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.967311 1 Pb s 5 -32.316921 1 Pb s 37 -23.948220 1 Pb dyy 39 -23.949082 1 Pb dzz 34 -23.059071 1 Pb dxx 65 -10.675087 2 Br s 4 -10.215725 1 Pb s 28 -10.216325 1 Pb dxx 31 -10.075644 1 Pb dyy 33 -10.075191 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.010117D+00 MO Center= 4.1D-01, -5.8D-07, -6.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.893435 2 Br fxxy 121 -1.842425 2 Br fxxz 110 -1.705739 2 Br fxxy 111 1.659789 2 Br fxxz 41 1.451006 1 Pb fxxy 42 -1.411916 1 Pb fxxz 51 -1.124967 1 Pb fxxy 52 1.094661 1 Pb fxxz 74 -0.840835 2 Br py 75 0.818176 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016753D+00 MO Center= 3.0D-01, 1.9D-06, 2.0D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.865809 2 Br fxxz 120 1.815548 2 Br fxxy 111 -1.615505 2 Br fxxz 110 -1.571982 2 Br fxxy 42 1.502374 1 Pb fxxz 41 1.461901 1 Pb fxxy 52 -1.142830 1 Pb fxxz 51 -1.112043 1 Pb fxxy 75 -0.905364 2 Br pz 74 -0.880982 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033640D+00 MO Center= 1.6D+00, 1.9D-06, 1.9D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.020913 1 Pb s 5 -9.949268 1 Pb s 34 -7.824165 1 Pb dxx 37 -7.508799 1 Pb dyy 39 -7.508966 1 Pb dzz 65 -5.050964 2 Br s 28 -3.490607 1 Pb dxx 4 -3.462558 1 Pb s 31 -3.076131 1 Pb dyy 33 -3.076039 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137714D+00 MO Center= 2.1D+00, 1.0D-07, 1.2D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438285 2 Br py 75 -18.905678 2 Br pz 71 11.121712 2 Br py 72 -10.816977 2 Br pz 77 -6.458468 2 Br py 78 6.281507 2 Br pz 125 -6.200077 2 Br fyyy 127 -6.197945 2 Br fyzz 126 6.027938 2 Br fyyz 128 6.030258 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138245D+00 MO Center= 2.1D+00, 3.1D-06, 3.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434098 2 Br pz 74 18.901600 2 Br py 72 11.119515 2 Br pz 71 10.814838 2 Br py 78 -6.457213 2 Br pz 77 -6.280285 2 Br py 126 -6.198442 2 Br fyyz 128 -6.196344 2 Br fzzz 125 -6.026504 2 Br fyyy 127 -6.028779 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.194267D+00 MO Center= 5.9D-01, -5.8D-07, -6.0D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.806258 2 Br px 70 9.642425 2 Br px 6 7.220722 1 Pb s 122 -7.077810 2 Br fxyy 124 -7.078439 2 Br fxzz 76 -5.806715 2 Br px 79 5.519317 2 Br px 109 -5.526051 2 Br fxxx 119 -4.868004 2 Br fxxx 112 -3.949817 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240909D+00 MO Center= 1.6D+00, -1.5D-06, -1.5D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.751989 2 Br px 70 12.965622 2 Br px 65 12.569941 2 Br s 6 -11.885199 1 Pb s 119 -8.209173 2 Br fxxx 76 -7.439702 2 Br px 112 -7.011780 2 Br fxyy 114 -7.011957 2 Br fxzz 122 -6.464649 2 Br fxyy 124 -6.464442 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.872030D+00 MO Center= -1.1D+00, -1.5D-08, -1.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989742 1 Pb pz 14 5.827970 1 Pb py 52 -3.203278 1 Pb fxxz 57 -3.202207 1 Pb fyyz 59 -3.212813 1 Pb fzzz 51 -3.116763 1 Pb fxxy 56 -3.126338 1 Pb fyyy 58 -3.114825 1 Pb fyzz 42 -2.483694 1 Pb fxxz 47 -2.492002 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.875000D+00 MO Center= -1.1D+00, 8.3D-09, 1.0D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029788 1 Pb py 15 -5.866941 1 Pb pz 58 -3.253352 1 Pb fyzz 51 -3.229849 1 Pb fxxy 56 -3.242025 1 Pb fyyy 57 3.166446 1 Pb fyyz 52 3.142620 1 Pb fxxz 59 3.154150 1 Pb fzzz 41 -2.496718 1 Pb fxxy 46 -2.492932 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938453D+00 MO Center= -1.0D+00, -3.1D-07, -3.2D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.752354 1 Pb px 50 -4.958016 1 Pb fxxx 53 -4.957419 1 Pb fxyy 55 -4.957022 1 Pb fxzz 6 -4.846336 1 Pb s 40 -3.573229 1 Pb fxxx 43 -3.590714 1 Pb fxyy 45 -3.591090 1 Pb fxzz 16 3.313803 1 Pb px 73 -2.666832 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247556D+00 MO Center= 1.7D+00, 4.9D-05, 5.1D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.802834 2 Br px 70 17.001488 2 Br px 109 -11.484251 2 Br fxxx 112 -11.472067 2 Br fxyy 114 -11.472072 2 Br fxzz 122 -8.072807 2 Br fxyy 124 -8.072795 2 Br fxzz 119 -7.992358 2 Br fxxx 76 -7.376629 2 Br px 65 6.107808 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289004D+00 MO Center= 2.1D+00, 9.5D-08, 6.1D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.313163 2 Br py 75 -26.579635 2 Br pz 71 14.585547 2 Br py 72 -14.193835 2 Br pz 110 -9.883251 2 Br fxxy 115 -9.906630 2 Br fyyy 117 -9.906406 2 Br fyzz 111 9.617825 2 Br fxxz 116 9.640342 2 Br fyyz 118 9.640581 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.289956D+00 MO Center= 2.1D+00, -1.4D-04, -1.5D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.308399 2 Br pz 74 26.574997 2 Br py 72 14.582900 2 Br pz 71 14.191257 2 Br py 111 -9.882172 2 Br fxxz 116 -9.905325 2 Br fyyz 118 -9.905191 2 Br fzzz 110 -9.616774 2 Br fxxy 115 -9.639169 2 Br fyyy 117 -9.639319 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315557D+00 MO Center= 2.3D+00, 9.6D-05, 9.8D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.133797 2 Br px 70 13.486128 2 Br px 109 -8.916970 2 Br fxxx 112 -8.937469 2 Br fxyy 114 -8.937465 2 Br fxzz 119 -6.712566 2 Br fxxx 122 -6.612464 2 Br fxyy 124 -6.612468 2 Br fxzz 76 -6.003481 2 Br px 62 -5.603374 2 Br s Vector 120 Occ=0.000000D+00 E= 4.914287D+00 MO Center= -9.6D-01, 1.1D-08, 1.1D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.960663 1 Pb s 4 -29.227121 1 Pb s 37 -19.430718 1 Pb dyy 39 -19.431014 1 Pb dzz 34 -18.946892 1 Pb dxx 5 -16.663010 1 Pb s 3 13.284839 1 Pb s 28 -11.211992 1 Pb dxx 31 -11.098052 1 Pb dyy 33 -11.097715 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.031928D+00 MO Center= 2.1D+00, -6.7D-08, -6.9D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.280248 2 Br s 65 41.257552 2 Br s 62 35.894771 2 Br s 64 -20.624033 2 Br s 97 -18.447675 2 Br dxx 100 -18.333866 2 Br dyy 102 -18.333852 2 Br dzz 91 -13.231151 2 Br dxx 94 -13.287826 2 Br dyy 96 -13.287833 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512920D+01 MO Center= -1.0D+00, 1.3D-08, 1.3D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.374526 1 Pb s 6 -37.031042 1 Pb s 5 29.326593 1 Pb s 3 -19.030125 1 Pb s 22 -16.193895 1 Pb dxx 25 -16.179546 1 Pb dyy 27 -16.179533 1 Pb dzz 37 8.858197 1 Pb dyy 39 8.858228 1 Pb dzz 34 8.628661 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901271D+01 MO Center= -1.1D+00, 1.2D-10, -1.6D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175902 1 Pb py 15 -1.144228 1 Pb pz 8 -1.030973 1 Pb py 9 1.003203 1 Pb pz 41 -0.704916 1 Pb fxxy 46 -0.704064 1 Pb fyyy 48 -0.703970 1 Pb fyzz 42 0.685928 1 Pb fxxz 47 0.685000 1 Pb fyyz 49 0.685102 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901793D+01 MO Center= -1.1D+00, 9.1D-09, 9.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174805 1 Pb pz 14 1.143161 1 Pb py 9 -1.030986 1 Pb pz 8 -1.003215 1 Pb py 42 -0.704598 1 Pb fxxz 47 -0.703847 1 Pb fyyz 49 -0.703757 1 Pb fzzz 41 -0.685619 1 Pb fxxy 46 -0.684798 1 Pb fyyy 48 -0.684896 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903946D+01 MO Center= -1.1D+00, 9.2D-10, 9.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.719248 1 Pb px 7 -1.439674 1 Pb px 6 -1.389842 1 Pb s 40 -1.011450 1 Pb fxxx 43 -1.011568 1 Pb fxyy 45 -1.011571 1 Pb fxzz 10 0.927097 1 Pb px 50 -0.925520 1 Pb fxxx 53 -0.926880 1 Pb fxyy 55 -0.926877 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676488D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.890595 1 Pb s 5 25.638925 1 Pb s 22 -14.745100 1 Pb dxx 25 -14.740162 1 Pb dyy 27 -14.740161 1 Pb dzz 6 -14.578542 1 Pb s 2 -14.150579 1 Pb s 3 -10.626990 1 Pb s 1 6.409632 1 Pb s 37 3.483246 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850040D+01 MO Center= 2.1D+00, 5.3D-11, 5.5D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587574 2 Br s 85 -15.974378 2 Br dxx 88 -15.973391 2 Br dyy 90 -15.973391 2 Br dzz 61 15.314012 2 Br s 64 13.081816 2 Br s 63 5.271058 2 Br s 91 -4.103244 2 Br dxx 94 -4.109147 2 Br dyy 96 -4.109147 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323937D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.203825 1 Pb s 5 11.030615 1 Pb s 2 -7.499647 1 Pb s 22 -6.372891 1 Pb dxx 25 -6.371240 1 Pb dyy 27 -6.371240 1 Pb dzz 6 -5.120560 1 Pb s 1 4.916649 1 Pb s 3 -4.035429 1 Pb s 37 1.222812 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -1.997978 0.000000 0.000000 0.000072 0.000001 0.000001 2 Br 3.951689 0.000000 0.000000 -0.000072 -0.000001 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.24 | 4.95 | ---------------------------------------- | WALL | 0.28 | 5.51 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -2766.67563317 -4.9D-06 0.00007 0.00007 0.00679 0.01177 343.9 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.14843 -0.00007 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756331759 2.27D-03 1.51D-03 322.1 2 -2766.6756334691 1.37D-04 3.13D-05 331.0 Total DFT energy = -2766.675633469084 One electron energy = -4163.610678068518 Coulomb energy = 1374.700968447492 Exchange-Corr. energy = -107.041842627277 Nuclear repulsion energy = 129.275918779219 Numeric. integr. density = 55.999999782096 Total iterative time = 11.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856398D+02 MO Center= 2.1D+00, -5.5D-12, -5.7D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025633 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359477D+01 MO Center= 2.1D+00, -6.7D-09, -6.9D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050608 2 Br s 85 0.049176 2 Br dxx 88 0.049057 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742297D+01 MO Center= 2.1D+00, 1.2D-09, 1.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741570D+01 MO Center= 2.1D+00, -1.9D-10, -2.0D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716975 2 Br py 69 -0.697677 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741567D+01 MO Center= 2.1D+00, 5.0D-09, 5.1D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716975 2 Br pz 68 0.697677 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251151D+00 MO Center= 2.1D+00, -1.1D-07, -1.2D-07, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.083919D+00 MO Center= 2.1D+00, -1.7D-08, -1.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024813 2 Br px 73 0.095010 2 Br px 112 -0.035938 2 Br fxyy 114 -0.035938 2 Br fxzz 109 -0.033414 2 Br fxxx 119 -0.026630 2 Br fxxx 76 0.026366 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062046D+00 MO Center= 2.1D+00, -3.7D-08, -3.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726970 2 Br py 72 -0.707400 2 Br pz 74 0.052894 2 Br py 75 -0.051470 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.061805D+00 MO Center= 2.1D+00, 4.3D-08, 4.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727109 2 Br pz 71 0.707535 2 Br py 75 0.053125 2 Br pz 74 0.051695 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969737D+00 MO Center= -1.1D+00, 3.0D-09, 2.8D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004090 1 Pb s 2 0.962122 1 Pb s 4 -0.409172 1 Pb s 1 -0.295719 1 Pb s 6 -0.180350 1 Pb s 5 -0.048515 1 Pb s 37 0.043657 1 Pb dyy 39 0.043670 1 Pb dzz 34 0.042563 1 Pb dxx 28 0.040781 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770503D+00 MO Center= -1.1D+00, -6.8D-09, -6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801663 1 Pb py 12 -0.780075 1 Pb pz 8 -0.201249 1 Pb py 9 0.195829 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770331D+00 MO Center= -1.1D+00, 1.1D-09, 9.1D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118324 1 Pb px 7 -0.280825 1 Pb px 13 0.034333 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758341D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802657 1 Pb pz 11 0.781042 1 Pb py 9 -0.201683 1 Pb pz 8 -0.196252 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113213D+00 MO Center= 2.1D+00, 5.3D-09, 5.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969142 2 Br dxx 88 -0.484706 2 Br dyy 90 -0.484371 2 Br dzz 91 0.078085 2 Br dxx 94 -0.039705 2 Br dyy 96 -0.039680 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107690D+00 MO Center= 2.1D+00, -3.1D-09, -3.1D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203608 2 Br dxy 87 -1.171202 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093301 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107408D+00 MO Center= 2.1D+00, 2.3D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203606 2 Br dxz 86 1.171200 2 Br dxy 93 0.095900 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090781D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045333 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090779D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026195 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217880D+00 MO Center= -1.1D+00, 2.5D-08, 2.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799062 1 Pb dxx 26 0.752068 1 Pb dyz 25 -0.408889 1 Pb dyy 27 -0.388357 1 Pb dzz 28 0.130556 1 Pb dxx 32 0.122195 1 Pb dyz 31 -0.069409 1 Pb dyy 33 -0.066073 1 Pb dzz 6 0.028173 1 Pb s 63 0.028026 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217239D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130081 1 Pb dxy 24 -1.099652 1 Pb dxz 29 0.185123 1 Pb dxy 30 -0.180139 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209361D+00 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120994 1 Pb dxz 23 1.090809 1 Pb dxy 30 0.198038 1 Pb dxz 29 0.192705 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209314D+00 MO Center= -1.1D+00, 2.8D-08, 2.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782473 1 Pb dyy 27 -0.782474 1 Pb dzz 31 0.136732 1 Pb dyy 33 -0.136733 1 Pb dzz 26 0.042722 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206190D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375385 1 Pb dyz 22 -0.420672 1 Pb dxx 27 0.242284 1 Pb dzz 32 0.240195 1 Pb dyz 25 0.204737 1 Pb dyy 6 -0.081232 1 Pb s 28 -0.068192 1 Pb dxx 33 0.050030 1 Pb dzz 5 0.045580 1 Pb s 31 0.043473 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068797D+00 MO Center= 2.0D+00, -1.0D-06, -1.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583757 2 Br s 64 0.357556 2 Br s 6 0.137492 1 Pb s 97 0.103105 2 Br dxx 100 0.073418 2 Br dyy 102 0.073395 2 Br dzz 22 -0.053024 1 Pb dxx 91 0.048423 2 Br dxx 62 -0.047549 2 Br s 103 0.038548 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015150D-01 MO Center= -9.3D-01, 1.2D-06, 1.2D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027646 1 Pb s 3 -0.686351 1 Pb s 5 0.611704 1 Pb s 2 0.442990 1 Pb s 4 -0.337459 1 Pb s 37 -0.163583 1 Pb dyy 39 -0.163008 1 Pb dzz 34 -0.159036 1 Pb dxx 1 -0.122206 1 Pb s 63 -0.057471 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170789D-01 MO Center= 1.7D+00, -2.2D-06, -2.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436382 2 Br px 76 0.340366 2 Br px 5 0.236777 1 Pb s 79 0.185425 2 Br px 3 -0.159913 1 Pb s 2 0.103094 1 Pb s 10 0.093931 1 Pb px 6 0.089441 1 Pb s 119 0.087174 2 Br fxxx 4 -0.082382 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.663106D-01 MO Center= 2.0D+00, 2.0D-06, 2.0D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304387 2 Br pz 74 0.296184 2 Br py 78 0.254093 2 Br pz 77 0.247245 2 Br py 81 0.160702 2 Br pz 80 0.156371 2 Br py 121 0.077483 2 Br fxxz 120 0.075394 2 Br fxxy 72 -0.069982 2 Br pz 71 -0.068096 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659218D-01 MO Center= 2.0D+00, -3.2D-07, -3.3D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307753 2 Br py 75 -0.299459 2 Br pz 77 0.253246 2 Br py 78 -0.246421 2 Br pz 80 0.165831 2 Br py 81 -0.161362 2 Br pz 120 0.078246 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068630 2 Br py 72 0.066781 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378186D-01 MO Center= -9.9D-01, 1.1D-06, 1.1D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420458 1 Pb py 12 -0.336890 1 Pb pz 11 -0.327818 1 Pb py 15 0.236341 1 Pb pz 14 0.229976 1 Pb py 21 0.092731 1 Pb pz 20 0.090232 1 Pb py 9 0.071505 1 Pb pz 75 -0.070477 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908285D-01 MO Center= -1.0D+00, 1.1D-06, 1.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369738 1 Pb py 18 -0.359769 1 Pb pz 11 -0.302180 1 Pb py 12 0.294043 1 Pb pz 20 0.184552 1 Pb py 21 -0.179589 1 Pb pz 14 0.173091 1 Pb py 15 -0.168430 1 Pb pz 74 -0.074366 2 Br py 75 0.072367 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670822D-01 MO Center= -9.8D-01, 3.3D-06, 3.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543903 1 Pb px 10 -0.425068 1 Pb px 19 0.321579 1 Pb px 13 0.248638 1 Pb px 73 0.243118 2 Br px 6 0.214808 1 Pb s 79 0.139721 2 Br px 64 -0.112751 2 Br s 76 0.100910 2 Br px 53 0.097985 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156617D-01 MO Center= -2.1D-01, -2.8D-06, -2.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665491 2 Br s 6 2.477124 1 Pb s 5 -1.605005 1 Pb s 19 -1.051811 1 Pb px 34 -0.916051 1 Pb dxx 106 -0.831443 2 Br dyy 108 -0.832171 2 Br dzz 82 -0.804740 2 Br px 65 0.789212 2 Br s 37 -0.741460 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970719D-02 MO Center= 2.1D+00, -8.3D-05, -8.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546484 1 Pb s 82 -1.142000 2 Br px 19 -1.012700 1 Pb px 5 -0.923170 1 Pb s 66 -0.850118 2 Br s 16 0.723749 1 Pb px 34 -0.659204 1 Pb dxx 37 -0.461496 1 Pb dyy 39 -0.462163 1 Pb dzz 103 0.428066 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.225096D-02 MO Center= 1.6D+00, -1.0D-06, -9.7D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882102 2 Br py 84 -0.859216 2 Br pz 80 -0.638975 2 Br py 81 0.622416 2 Br pz 17 -0.532946 1 Pb py 18 0.518966 1 Pb pz 74 -0.516322 2 Br py 75 0.503000 2 Br pz 20 0.314784 1 Pb py 21 -0.306481 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731656D-02 MO Center= 2.0D+00, 9.1D-05, 9.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978761 2 Br pz 83 0.953230 2 Br py 81 -0.672179 2 Br pz 80 -0.654625 2 Br py 75 -0.578666 2 Br pz 74 -0.563502 2 Br py 18 -0.295584 1 Pb pz 17 -0.288014 1 Pb py 126 0.286926 2 Br fyyz 128 0.288113 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767987D-02 MO Center= -1.3D-01, -1.9D-05, -1.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.506073 1 Pb px 16 -1.135915 1 Pb px 79 0.915249 2 Br px 82 -0.795245 2 Br px 65 0.732818 2 Br s 73 0.538490 2 Br px 103 -0.510847 2 Br dxx 6 -0.454639 1 Pb s 122 -0.398759 2 Br fxyy 124 -0.398831 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659068D-02 MO Center= -1.0D+00, 2.6D-07, 3.5D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239825 1 Pb py 21 -1.206753 1 Pb pz 17 -1.114000 1 Pb py 18 1.084296 1 Pb pz 83 -0.558921 2 Br py 84 0.544039 2 Br pz 35 -0.376727 1 Pb dxy 36 0.366645 1 Pb dxz 104 0.293136 2 Br dxy 105 -0.285300 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220376D-02 MO Center= -1.3D+00, 3.2D-06, 3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164607 1 Pb pz 20 1.133487 1 Pb py 18 -1.060201 1 Pb pz 17 -1.031855 1 Pb py 36 -0.483831 1 Pb dxz 35 -0.470947 1 Pb dxy 105 0.351954 2 Br dxz 104 0.342578 2 Br dxy 84 -0.325601 2 Br pz 83 -0.316867 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239602D-02 MO Center= 1.0D+00, 6.3D-06, 6.5D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638455 1 Pb dxy 36 0.621921 1 Pb dxz 104 0.604275 2 Br dxy 17 0.598532 1 Pb py 105 -0.588592 2 Br dxz 18 -0.583110 1 Pb pz 20 -0.557466 1 Pb py 21 0.543158 1 Pb pz 83 0.421873 2 Br py 84 -0.410975 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134374D-02 MO Center= 8.9D-01, 3.0D-05, 3.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755506 1 Pb pz 18 0.738250 1 Pb pz 20 -0.735821 1 Pb py 17 0.719061 1 Pb py 36 -0.587229 1 Pb dxz 35 -0.572051 1 Pb dxy 105 0.543508 2 Br dxz 104 0.529493 2 Br dxy 84 0.460503 2 Br pz 83 0.448561 2 Br py Vector 41 Occ=0.000000D+00 E=-4.104046D-05 MO Center= -5.6D-03, -1.6D-05, -1.6D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.465904 1 Pb dyz 107 0.863477 2 Br dyz 6 0.697641 1 Pb s 26 -0.344337 1 Pb dyz 5 -0.284475 1 Pb s 34 -0.206463 1 Pb dxx 32 -0.173014 1 Pb dyz 123 -0.151257 2 Br fxyz 37 -0.149520 1 Pb dyy 95 0.115542 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.343159D-04 MO Center= -4.7D-03, -6.8D-06, -7.0D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727557 1 Pb dyy 39 -0.727664 1 Pb dzz 106 0.432138 2 Br dyy 108 -0.432142 2 Br dzz 25 -0.179208 1 Pb dyy 27 0.179209 1 Pb dzz 122 -0.076508 2 Br fxyy 124 0.076505 2 Br fxzz 31 -0.075339 1 Pb dyy 33 0.075286 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.881408D-02 MO Center= 5.8D-02, 3.8D-07, 3.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.983808 1 Pb s 65 -2.194227 2 Br s 37 -1.789290 1 Pb dyy 39 -1.785910 1 Pb dzz 5 -1.436502 1 Pb s 106 0.797528 2 Br dyy 108 0.796897 2 Br dzz 100 0.574467 2 Br dyy 102 0.574542 2 Br dzz 82 -0.560443 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173843D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379420 2 Br dyz 38 -1.204911 1 Pb dyz 26 0.260909 1 Pb dyz 66 0.209910 2 Br s 95 0.181503 2 Br dyz 54 0.154739 1 Pb fxyz 89 -0.151073 2 Br dyz 79 0.128480 2 Br px 32 0.127496 1 Pb dyz 103 -0.120421 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182313D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689638 2 Br dyy 108 -0.689538 2 Br dzz 37 -0.598776 1 Pb dyy 39 0.599025 1 Pb dzz 25 0.136611 1 Pb dyy 27 -0.136622 1 Pb dzz 94 0.090783 2 Br dyy 96 -0.090777 2 Br dzz 53 0.079342 1 Pb fxyy 55 -0.079344 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.955028D-02 MO Center= 6.1D-01, -4.3D-06, -4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.110226 1 Pb s 34 -2.086945 1 Pb dxx 5 -1.641094 1 Pb s 37 -1.256625 1 Pb dyy 39 -1.256927 1 Pb dzz 16 1.162867 1 Pb px 66 1.153649 2 Br s 19 -1.113795 1 Pb px 103 -1.032842 2 Br dxx 65 0.852854 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090674D-01 MO Center= 9.2D-01, 5.9D-06, 6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.285509 1 Pb s 66 5.525379 2 Br s 5 -4.118581 1 Pb s 37 -3.367916 1 Pb dyy 39 -3.366346 1 Pb dzz 65 3.168352 2 Br s 34 -3.060425 1 Pb dxx 106 -2.371045 2 Br dyy 108 -2.372058 2 Br dzz 103 -1.730305 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347288D-01 MO Center= 4.8D-01, -1.0D-06, -1.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384902 1 Pb dxy 36 -1.354041 1 Pb dxz 104 1.108476 2 Br dxy 105 -1.083945 2 Br dxz 83 -0.504275 2 Br py 84 0.493304 2 Br pz 20 0.473707 1 Pb py 21 -0.463363 1 Pb pz 74 0.434123 2 Br py 75 -0.425031 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.348067D-01 MO Center= 6.0D-01, -6.2D-06, -6.4D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.332301 1 Pb dxz 35 1.303119 1 Pb dxy 105 1.101508 2 Br dxz 104 1.077202 2 Br dxy 84 -0.539258 2 Br pz 75 0.531688 2 Br pz 83 -0.527167 2 Br py 74 0.519432 2 Br py 21 0.500662 1 Pb pz 20 0.489474 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579251D-01 MO Center= 2.2D+00, -1.2D-05, -1.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513818 1 Pb s 34 -3.023853 1 Pb dxx 65 -2.974308 2 Br s 5 -2.628931 1 Pb s 73 2.272121 2 Br px 79 1.897208 2 Br px 103 1.871328 2 Br dxx 37 -1.813535 1 Pb dyy 39 -1.813448 1 Pb dzz 66 -1.797914 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850159D-01 MO Center= 1.9D+00, -3.7D-07, -3.8D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878839 2 Br py 81 -2.802925 2 Br pz 74 2.303818 2 Br py 75 -2.243080 2 Br pz 125 -1.580733 2 Br fyyy 127 -1.576148 2 Br fyzz 120 -1.543397 2 Br fxxy 126 1.534209 2 Br fyyz 128 1.539181 2 Br fzzz 121 1.502705 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884395D-01 MO Center= 1.8D+00, 1.2D-05, 1.2D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849003 2 Br pz 80 2.773922 2 Br py 75 2.262435 2 Br pz 74 2.202798 2 Br py 126 -1.559601 2 Br fyyz 128 -1.555403 2 Br fzzz 121 -1.523193 2 Br fxxz 125 -1.514291 2 Br fyyy 127 -1.518848 2 Br fyzz 120 -1.483043 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827538D-01 MO Center= -4.4D-02, -4.9D-06, -5.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.688761 1 Pb s 79 -5.440189 2 Br px 34 -5.096765 1 Pb dxx 5 -4.218073 1 Pb s 37 -2.800931 1 Pb dyy 39 -2.801037 1 Pb dzz 103 2.466437 2 Br dxx 73 -2.043963 2 Br px 122 1.968409 2 Br fxyy 124 1.968853 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402015D-01 MO Center= 2.5D-02, -2.4D-06, -2.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.466317 1 Pb px 65 -2.657530 2 Br s 79 2.133290 2 Br px 50 -1.698363 1 Pb fxxx 34 1.596585 1 Pb dxx 6 -1.256698 1 Pb s 5 1.013194 1 Pb s 100 0.781132 2 Br dyy 102 0.780688 2 Br dzz 122 -0.773826 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716523D-01 MO Center= -1.1D+00, 6.1D-07, 6.3D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109159 1 Pb pz 17 3.022995 1 Pb py 52 -1.588854 1 Pb fxxz 51 -1.544755 1 Pb fxxy 57 -1.259227 1 Pb fyyz 59 -1.238098 1 Pb fzzz 58 -1.226100 1 Pb fyzz 56 -1.203118 1 Pb fyyy 21 -1.012075 1 Pb pz 20 -0.984052 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772738D-01 MO Center= -1.1D+00, 8.6D-08, 9.8D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122912 1 Pb py 18 -3.036414 1 Pb pz 51 -1.653365 1 Pb fxxy 52 1.607640 1 Pb fxxz 58 -1.333315 1 Pb fyzz 57 1.300201 1 Pb fyyz 56 -1.288787 1 Pb fyyy 59 1.251897 1 Pb fzzz 20 -0.998264 1 Pb py 21 0.970589 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207203D-01 MO Center= 6.9D-01, 1.3D-06, 1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.247908 2 Br fxxy 121 -1.214335 2 Br fxxz 51 1.038421 1 Pb fxxy 104 1.017673 2 Br dxy 52 -1.010472 1 Pb fxxz 105 -0.990290 2 Br dxz 98 -0.760973 2 Br dxy 99 0.740495 2 Br dxz 74 -0.689083 2 Br py 75 0.670551 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278624D-01 MO Center= -3.1D-01, 4.3D-06, 4.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071587 1 Pb fxyz 123 -0.959887 2 Br fxyz 101 -0.948398 2 Br dyz 107 0.582767 2 Br dyz 44 0.480251 1 Pb fxyz 113 0.201482 2 Br fxyz 6 -0.190190 1 Pb s 16 -0.161645 1 Pb px 89 0.153761 2 Br dyz 79 -0.142425 2 Br px Vector 59 Occ=0.000000D+00 E= 4.297922D-01 MO Center= 7.8D-01, -2.7D-06, -2.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207587 2 Br fxxz 120 1.175094 2 Br fxxy 105 1.064394 2 Br dxz 104 1.035756 2 Br dxy 52 1.006619 1 Pb fxxz 51 0.979549 1 Pb fxxy 99 -0.821005 2 Br dxz 98 -0.798918 2 Br dxy 75 -0.587806 2 Br pz 74 -0.571983 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329822D-01 MO Center= -1.5D-01, -2.0D-06, -2.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477678 1 Pb fxyy 55 -1.477768 1 Pb fxzz 100 -0.543198 2 Br dyy 102 0.543196 2 Br dzz 122 -0.473621 2 Br fxyy 124 0.473612 2 Br fxzz 106 0.349575 2 Br dyy 108 -0.349540 2 Br dzz 43 0.235077 1 Pb fxyy 45 -0.235091 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473311D-01 MO Center= -1.0D+00, 1.2D-06, 1.3D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625535 1 Pb fyyz 58 -1.499508 1 Pb fyzz 59 -0.518190 1 Pb fzzz 56 0.475559 1 Pb fyyy 47 0.267091 1 Pb fyyz 48 -0.246640 1 Pb fyzz 126 0.084350 2 Br fyyz 49 -0.081933 1 Pb fzzz 127 -0.077487 2 Br fyzz 46 0.074924 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559088D-01 MO Center= 1.2D+00, 7.3D-06, 7.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.339076 1 Pb px 79 2.700168 2 Br px 103 -2.543388 2 Br dxx 65 -2.328196 2 Br s 34 1.631409 1 Pb dxx 97 1.615649 2 Br dxx 53 -1.596969 1 Pb fxyy 55 -1.597371 1 Pb fxzz 50 -1.293952 1 Pb fxxx 6 1.224476 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629724D-01 MO Center= -8.9D-01, -3.7D-06, -3.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512030 1 Pb fyzz 57 1.387611 1 Pb fyyz 56 -0.572545 1 Pb fyyy 59 -0.532960 1 Pb fzzz 99 0.375129 2 Br dxz 98 0.364986 2 Br dxy 105 -0.362878 2 Br dxz 104 -0.353064 2 Br dxy 48 0.249764 1 Pb fyzz 47 0.228806 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713073D-01 MO Center= 1.7D+00, 8.5D-07, 8.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090374 2 Br dyz 107 -1.752820 2 Br dyz 54 1.435416 1 Pb fxyz 123 -0.781307 2 Br fxyz 6 -0.526432 1 Pb s 65 -0.466604 2 Br s 89 -0.291252 2 Br dyz 16 0.231271 1 Pb px 44 0.228812 1 Pb fxyz 5 0.226505 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730668D-01 MO Center= 1.5D+00, -4.5D-06, -4.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012736 2 Br dyy 102 -1.012689 2 Br dzz 106 -0.856331 2 Br dyy 108 0.856363 2 Br dzz 53 0.811894 1 Pb fxyy 55 -0.811890 1 Pb fxzz 122 -0.435117 2 Br fxyy 124 0.435166 2 Br fxzz 88 -0.140459 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767690D-01 MO Center= 1.5D+00, 2.0D-06, 2.0D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494044 2 Br dxy 99 -1.453900 2 Br dxz 104 -1.331998 2 Br dxy 105 1.296208 2 Br dxz 74 -0.558736 2 Br py 75 0.543721 2 Br pz 51 0.469395 1 Pb fxxy 52 -0.456803 1 Pb fxxz 120 0.437056 2 Br fxxy 121 -0.425317 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816944D-01 MO Center= 1.3D+00, -7.7D-06, -7.9D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411668 2 Br dxz 98 1.373752 2 Br dxy 105 -1.250655 2 Br dxz 104 -1.217065 2 Br dxy 75 -0.643588 2 Br pz 74 -0.626303 2 Br py 58 -0.599608 1 Pb fyzz 57 -0.584648 1 Pb fyyz 52 0.569411 1 Pb fxxz 51 0.554100 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873483D-01 MO Center= 9.4D-01, 6.1D-07, 6.3D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.407934 2 Br s 6 6.722229 1 Pb s 73 3.541978 2 Br px 97 -2.639189 2 Br dxx 5 -2.585223 1 Pb s 16 2.529971 1 Pb px 79 2.506034 2 Br px 64 -2.348692 2 Br s 66 2.275253 2 Br s 119 -2.237955 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.363070D-01 MO Center= 2.1D+00, 2.0D-06, -6.1D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.920797 2 Br fyyz 127 -1.786279 2 Br fyzz 128 -0.631489 2 Br fzzz 125 0.586540 2 Br fyyy 116 -0.254508 2 Br fyyz 117 0.236334 2 Br fyzz 118 0.089285 2 Br fzzz 115 -0.083285 2 Br fyyy 57 -0.078317 1 Pb fyyz 58 0.073137 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.363233D-01 MO Center= 1.8D+00, -2.3D-06, 1.7D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.023169 2 Br fxyz 54 1.128328 1 Pb fxyz 113 -0.482109 2 Br fxyz 32 0.323791 1 Pb dyz 44 0.293962 1 Pb fxyz 6 -0.240245 1 Pb s 26 -0.202663 1 Pb dyz 101 0.163207 2 Br dyz 107 -0.163065 2 Br dyz 127 -0.127996 2 Br fyzz Vector 71 Occ=0.000000D+00 E= 6.363558D-01 MO Center= 2.1D+00, 4.3D-06, 3.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.903668 2 Br fyzz 126 1.769139 2 Br fyyz 125 -0.642265 2 Br fyyy 128 -0.597620 2 Br fzzz 123 0.272388 2 Br fxyz 117 -0.259248 2 Br fyzz 116 -0.241208 2 Br fyyz 115 0.083609 2 Br fyyy 58 -0.081509 1 Pb fyzz 118 0.077520 2 Br fzzz Vector 72 Occ=0.000000D+00 E= 6.370729D-01 MO Center= 1.8D+00, 2.4D-06, 2.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.008055 2 Br fxyy 124 -2.008038 2 Br fxzz 53 0.585163 1 Pb fxyy 55 -0.585116 1 Pb fxzz 112 -0.239793 2 Br fxyy 114 0.239810 2 Br fxzz 31 0.163377 1 Pb dyy 33 -0.163370 1 Pb dzz 43 0.152777 1 Pb fxyy 45 -0.152765 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.258614D-01 MO Center= 2.8D+00, -4.6D-05, -4.7D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.775685 2 Br s 6 15.403618 1 Pb s 64 -7.278587 2 Br s 5 -6.330062 1 Pb s 100 -5.956690 2 Br dyy 102 -5.956306 2 Br dzz 97 -5.857673 2 Br dxx 66 5.138645 2 Br s 73 -4.822825 2 Br px 103 -4.738207 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.652683D-01 MO Center= 1.4D+00, -7.0D-07, -7.2D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.053044 2 Br fxxy 74 2.988627 2 Br py 121 2.971206 2 Br fxxz 75 -2.908591 2 Br pz 71 1.560506 2 Br py 72 -1.518716 2 Br pz 125 -1.009727 2 Br fyyy 127 -1.009092 2 Br fyzz 126 0.982051 2 Br fyyz 128 0.982722 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.686342D-01 MO Center= 1.4D+00, 1.8D-05, 1.8D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.112207 2 Br pz 121 -3.089125 2 Br fxxz 74 3.028594 2 Br py 120 -3.006221 2 Br fxxy 72 1.625134 2 Br pz 71 1.581472 2 Br py 126 -1.081315 2 Br fyyz 128 -1.083366 2 Br fzzz 125 -1.054288 2 Br fyyy 127 -1.052079 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.762933D-01 MO Center= -8.3D-01, 4.3D-06, 4.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.698690 1 Pb s 5 -19.842061 1 Pb s 34 -13.211586 1 Pb dxx 37 -11.052021 1 Pb dyy 39 -11.029044 1 Pb dzz 73 3.340681 2 Br px 16 -2.774480 1 Pb px 33 -2.659885 1 Pb dzz 31 -2.622253 1 Pb dyy 28 -1.812222 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.888051D-01 MO Center= -1.1D+00, 3.7D-06, 3.8D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.959786 1 Pb s 65 -3.426156 2 Br s 5 -3.061685 1 Pb s 73 -2.185403 2 Br px 16 2.070778 1 Pb px 32 -2.059122 1 Pb dyz 37 -1.849865 1 Pb dyy 39 -1.815365 1 Pb dzz 53 -1.319239 1 Pb fxyy 55 -1.315764 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997302D-01 MO Center= -1.0D+00, -5.8D-07, -6.0D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496697 1 Pb dyy 33 -1.496738 1 Pb dzz 37 -0.926951 1 Pb dyy 39 0.927903 1 Pb dzz 25 -0.701887 1 Pb dyy 27 0.701961 1 Pb dzz 122 -0.318151 2 Br fxyy 124 0.317975 2 Br fxzz 106 0.130304 2 Br dyy 108 -0.130437 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.020506D-01 MO Center= 1.8D+00, -1.8D-07, -1.9D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.070111 2 Br py 75 -6.880976 2 Br pz 71 3.742369 2 Br py 125 -3.734607 2 Br fyyy 127 -3.730999 2 Br fyzz 72 -3.642256 2 Br pz 126 3.630912 2 Br fyyz 128 3.634808 2 Br fzzz 80 3.067149 2 Br py 81 -2.985101 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.056344D-01 MO Center= 1.8D+00, 2.4D-05, 2.4D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.975525 2 Br pz 74 6.789118 2 Br py 72 3.691385 2 Br pz 126 -3.695756 2 Br fyyz 128 -3.691838 2 Br fzzz 71 3.592740 2 Br py 125 -3.593057 2 Br fyyy 127 -3.597326 2 Br fyzz 81 3.038176 2 Br pz 80 2.956985 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194523D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.066766 1 Pb s 5 -20.375514 1 Pb s 37 -11.524453 1 Pb dyy 39 -11.552416 1 Pb dzz 34 -10.416070 1 Pb dxx 28 -3.000490 1 Pb dxx 65 -2.685727 2 Br s 31 -1.912517 1 Pb dyy 33 -1.867322 1 Pb dzz 32 1.666693 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.352517D-01 MO Center= -9.6D-01, -4.7D-07, -4.9D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.162173 1 Pb dxy 74 2.165237 2 Br py 30 -2.104521 1 Pb dxz 75 -2.107606 2 Br pz 35 -1.711926 1 Pb dxy 36 1.666296 1 Pb dxz 125 -1.238431 2 Br fyyy 127 -1.239696 2 Br fyzz 126 1.206811 2 Br fyyz 128 1.205433 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401074D-01 MO Center= -9.7D-01, 6.6D-06, 6.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.178288 2 Br pz 30 2.149140 1 Pb dxz 74 2.120143 2 Br py 29 2.091856 1 Pb dxy 36 -1.759858 1 Pb dxz 35 -1.712934 1 Pb dxy 126 -1.272064 2 Br fyyz 128 -1.272455 2 Br fzzz 125 -1.238498 2 Br fyyy 127 -1.238078 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.831137D-01 MO Center= 1.4D+00, -7.0D-06, -7.2D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.177004 1 Pb s 79 -7.613149 2 Br px 73 -7.225031 2 Br px 122 6.056826 2 Br fxyy 124 6.056610 2 Br fxzz 34 -5.129167 1 Pb dxx 5 -4.765327 1 Pb s 103 4.010065 2 Br dxx 65 -3.930214 2 Br s 70 -3.819117 2 Br px Vector 85 Occ=0.000000D+00 E= 1.035780D+00 MO Center= 4.9D-01, -1.5D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.343574 1 Pb s 5 -8.699903 1 Pb s 37 -4.677987 1 Pb dyy 39 -4.678463 1 Pb dzz 34 -4.213812 1 Pb dxx 16 3.212937 1 Pb px 53 -1.842644 1 Pb fxyy 55 -1.842880 1 Pb fxzz 103 -1.815369 2 Br dxx 65 1.709865 2 Br s Vector 86 Occ=0.000000D+00 E= 1.364796D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988233 1 Pb py 15 -3.882355 1 Pb pz 58 -3.408794 1 Pb fyzz 51 -3.389821 1 Pb fxxy 56 -3.396752 1 Pb fyyy 57 3.319301 1 Pb fyyz 52 3.299821 1 Pb fxxz 59 3.306232 1 Pb fzzz 17 2.926467 1 Pb py 18 -2.848755 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.386996D+00 MO Center= -1.1D+00, -9.2D-07, -9.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002772 1 Pb pz 14 3.896472 1 Pb py 52 -3.420980 1 Pb fxxz 57 -3.428964 1 Pb fyyz 59 -3.433778 1 Pb fzzz 51 -3.330139 1 Pb fxxy 56 -3.342731 1 Pb fyyy 58 -3.337510 1 Pb fyzz 18 2.964691 1 Pb pz 17 2.885980 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416766D+00 MO Center= -1.5D-01, -8.0D-08, -8.2D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 26.358839 2 Br s 64 -7.815673 2 Br s 100 -7.811263 2 Br dyy 102 -7.811363 2 Br dzz 97 -7.596017 2 Br dxx 13 -4.967511 1 Pb px 50 4.385790 1 Pb fxxx 53 4.371418 1 Pb fxyy 55 4.370767 1 Pb fxzz 6 4.311679 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.436120D+00 MO Center= 1.7D+00, -1.6D-06, -1.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.736713 2 Br s 6 20.020497 1 Pb s 64 -16.460901 2 Br s 97 -16.224681 2 Br dxx 100 -15.744238 2 Br dyy 102 -15.744284 2 Br dzz 103 -7.554420 2 Br dxx 106 -7.321079 2 Br dyy 108 -7.321113 2 Br dzz 66 5.940430 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760729D+00 MO Center= 1.4D+00, 3.0D-06, 3.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.509747 2 Br dxy 98 -1.487349 2 Br dxy 93 -1.469183 2 Br dxz 99 1.447386 2 Br dxz 110 -1.355293 2 Br fxxy 111 1.318877 2 Br fxxz 41 -0.832779 1 Pb fxxy 42 0.810396 1 Pb fxxz 104 0.725775 2 Br dxy 105 -0.706273 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766274D+00 MO Center= 1.5D+00, 7.6D-06, 7.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.577029 2 Br dxz 99 -1.555730 2 Br dxz 92 1.534649 2 Br dxy 98 -1.513923 2 Br dxy 111 -1.334441 2 Br fxxz 110 -1.298584 2 Br fxxy 105 0.748335 2 Br dxz 42 -0.740658 1 Pb fxxz 104 0.728226 2 Br dxy 41 -0.720762 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799864D+00 MO Center= 1.1D+00, -1.0D-05, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.820668 1 Pb s 113 -4.358953 2 Br fxyz 65 -3.945639 2 Br s 123 2.770466 2 Br fxyz 5 -2.479867 1 Pb s 44 2.220901 1 Pb fxyz 34 -1.849570 1 Pb dxx 73 1.716894 2 Br px 37 -1.689005 1 Pb dyy 39 -1.687188 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801714D+00 MO Center= 1.2D+00, -5.1D-06, -5.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.262228 2 Br fxyy 114 -2.263135 2 Br fxzz 122 -1.442956 2 Br fxyy 124 1.441952 2 Br fxzz 43 -1.056374 1 Pb fxyy 45 1.056092 1 Pb fxzz 53 0.517207 1 Pb fxyy 55 -0.516242 1 Pb fxzz 94 -0.418496 2 Br dyy 96 0.418615 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810546D+00 MO Center= 2.0D+00, 6.8D-06, 7.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.633448 1 Pb s 95 -2.627957 2 Br dyz 65 -2.534925 2 Br s 101 2.524266 2 Br dyz 5 -1.702120 1 Pb s 34 -1.258179 1 Pb dxx 73 1.239189 2 Br px 37 -1.150333 1 Pb dyy 39 -1.147256 1 Pb dzz 107 -1.006737 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.811116D+00 MO Center= 2.0D+00, 1.8D-07, 1.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.297992 2 Br dyy 96 -1.298041 2 Br dzz 100 -1.247008 2 Br dyy 102 1.245620 2 Br dzz 112 0.556542 2 Br fxyy 114 -0.556000 2 Br fxzz 43 -0.537984 1 Pb fxyy 45 0.538128 1 Pb fxzz 106 0.495882 2 Br dyy 108 -0.496389 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823037D+00 MO Center= 1.2D+00, -1.6D-05, -1.7D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.522375 1 Pb s 65 -14.658860 2 Br s 5 -9.411299 1 Pb s 73 7.055509 2 Br px 34 -6.870776 1 Pb dxx 37 -6.331458 1 Pb dyy 39 -6.332941 1 Pb dzz 100 4.911174 2 Br dyy 102 4.902170 2 Br dzz 64 4.492628 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844679D+00 MO Center= 1.5D+00, 2.2D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.296381 2 Br dxy 99 1.261524 2 Br dxz 110 1.265512 2 Br fxxy 92 1.242453 2 Br dxy 111 -1.231500 2 Br fxxz 93 -1.209046 2 Br dxz 120 -1.203650 2 Br fxxy 121 1.171300 2 Br fxxz 116 1.112779 2 Br fyyz 117 -1.085616 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848527D+00 MO Center= 1.6D+00, 1.4D-05, 1.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.041342 2 Br fyzz 116 1.860606 2 Br fyyz 127 -1.424074 2 Br fyzz 126 -1.307969 2 Br fyyz 115 -0.926840 2 Br fyyy 118 -0.873219 2 Br fzzz 48 0.621756 1 Pb fyzz 47 0.565378 1 Pb fyyz 125 0.521203 2 Br fyyy 128 0.483715 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849481D+00 MO Center= 1.8D+00, -3.2D-06, -3.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.181548 2 Br fyyz 117 -1.992059 2 Br fyzz 126 -1.509126 2 Br fyyz 127 1.386993 2 Br fyzz 118 -0.939745 2 Br fzzz 115 0.882545 2 Br fyyy 128 0.538938 2 Br fzzz 125 -0.499204 2 Br fyyy 47 0.484294 1 Pb fyyz 48 -0.441477 1 Pb fyzz Vector 100 Occ=0.000000D+00 E= 1.851450D+00 MO Center= 1.7D+00, -2.5D-06, -2.6D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.433731 2 Br fxxz 110 1.395024 2 Br fxxy 117 -1.399911 2 Br fyzz 116 -1.351421 2 Br fyyz 121 -1.302023 2 Br fxxz 120 -1.266896 2 Br fxxy 99 -1.197909 2 Br dxz 98 -1.165557 2 Br dxy 93 1.135989 2 Br dxz 92 1.105308 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871469D+00 MO Center= -6.5D-01, 7.6D-07, 7.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.783498 1 Pb fyzz 47 1.641213 1 Pb fyyz 58 -1.086610 1 Pb fyzz 57 -1.007074 1 Pb fyyz 117 -0.828045 2 Br fyzz 116 -0.756185 2 Br fyyz 46 -0.612470 1 Pb fyyy 49 -0.565545 1 Pb fzzz 127 0.561020 2 Br fyzz 126 0.512565 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873829D+00 MO Center= -7.1D-01, 5.1D-07, 5.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837537 1 Pb fyyz 48 -1.694622 1 Pb fyzz 57 -0.937027 1 Pb fyyz 116 -0.864612 2 Br fyyz 58 0.852783 1 Pb fyzz 117 0.803816 2 Br fyzz 126 0.594542 2 Br fyyz 49 -0.585201 1 Pb fzzz 127 -0.553625 2 Br fyzz 46 0.536795 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902103D+00 MO Center= -8.1D-03, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.527651 1 Pb fxyz 113 3.189701 2 Br fxyz 123 -2.362674 2 Br fxyz 54 -2.176518 1 Pb fxyz 65 1.410039 2 Br s 73 -0.958507 2 Br px 6 -0.951279 1 Pb s 70 -0.550894 2 Br px 102 -0.498800 2 Br dzz 100 -0.489368 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903447D+00 MO Center= -4.4D-02, 3.3D-06, 3.4D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.781419 1 Pb fxyy 45 -1.781408 1 Pb fxzz 112 1.595421 2 Br fxyy 114 -1.595530 2 Br fxzz 122 -1.183658 2 Br fxyy 124 1.183564 2 Br fxzz 53 -1.102240 1 Pb fxyy 55 1.102297 1 Pb fxzz 100 -0.174585 2 Br dyy 102 0.174661 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.983983D+00 MO Center= 5.3D-01, -6.2D-07, -6.4D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.462976 1 Pb s 5 -27.636633 1 Pb s 37 -20.126039 1 Pb dyy 39 -20.126106 1 Pb dzz 34 -19.434227 1 Pb dxx 65 -9.785849 2 Br s 31 -8.373121 1 Pb dyy 33 -8.373157 1 Pb dzz 28 -8.210537 1 Pb dxx 4 -8.152096 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.004719D+00 MO Center= 2.5D-01, -4.4D-07, -4.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.280714 2 Br fxxy 111 -2.219338 2 Br fxxz 74 -1.617400 2 Br py 75 1.573883 2 Br pz 41 -1.534127 1 Pb fxxy 42 1.492843 1 Pb fxxz 51 1.096641 1 Pb fxxy 52 -1.067134 1 Pb fxxz 120 -1.068844 2 Br fxxy 121 1.040076 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.021674D+00 MO Center= 6.8D-02, -3.6D-06, -3.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.179326 2 Br fxxz 110 2.120677 2 Br fxxy 75 -1.698713 2 Br pz 74 -1.652990 2 Br py 42 -1.616663 1 Pb fxxz 41 -1.573156 1 Pb fxxy 52 1.107448 1 Pb fxxz 51 1.077641 1 Pb fxxy 126 1.024032 2 Br fyyz 128 1.017763 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.024702D+00 MO Center= 6.8D-01, 1.0D-06, 1.0D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.249778 1 Pb s 5 -25.357411 1 Pb s 34 -18.945330 1 Pb dxx 37 -18.710926 1 Pb dyy 39 -18.711108 1 Pb dzz 65 -11.203065 2 Br s 28 -8.081497 1 Pb dxx 4 -7.978075 1 Pb s 31 -7.708884 1 Pb dyy 33 -7.708824 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135475D+00 MO Center= 2.1D+00, 2.6D-07, 2.7D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204064 2 Br py 75 -18.683041 2 Br pz 71 10.996185 2 Br py 72 -10.697849 2 Br pz 77 -6.402297 2 Br py 78 6.228597 2 Br pz 120 -6.158136 2 Br fxxy 125 -6.063452 2 Br fyyy 127 -6.062281 2 Br fyzz 121 5.991060 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137672D+00 MO Center= 2.1D+00, 3.9D-06, 4.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182241 2 Br pz 74 18.661807 2 Br py 72 10.984143 2 Br pz 71 10.686133 2 Br py 78 -6.396998 2 Br pz 77 -6.223441 2 Br py 121 -6.152854 2 Br fxxz 126 -6.062096 2 Br fyyz 128 -6.060657 2 Br fzzz 120 -5.985922 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.178787D+00 MO Center= 2.0D-01, 4.4D-07, 4.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.087998 1 Pb s 73 14.230788 2 Br px 70 8.171953 2 Br px 122 -6.273257 2 Br fxyy 124 -6.274051 2 Br fxzz 5 -5.405283 1 Pb s 79 5.236712 2 Br px 76 -4.976990 2 Br px 109 -4.697684 2 Br fxxx 119 -4.097797 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255092D+00 MO Center= 1.7D+00, -1.6D-06, -1.7D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.536920 2 Br px 6 -14.383003 1 Pb s 70 13.437842 2 Br px 65 12.077312 2 Br s 119 -8.556656 2 Br fxxx 76 -7.779942 2 Br px 112 -7.155930 2 Br fxyy 114 -7.156320 2 Br fxzz 122 -6.817869 2 Br fxyy 124 -6.817497 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892201D+00 MO Center= -1.1D+00, -1.0D-10, 2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050495 1 Pb py 15 -5.887832 1 Pb pz 56 -3.266609 1 Pb fyyy 58 -3.275250 1 Pb fyzz 51 -3.249715 1 Pb fxxy 57 3.187920 1 Pb fyyz 59 3.178541 1 Pb fzzz 52 3.162345 1 Pb fxxz 41 -2.501390 1 Pb fxxy 46 -2.499585 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925520D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032336 1 Pb pz 14 5.870177 1 Pb py 52 -3.243977 1 Pb fxxz 57 -3.247876 1 Pb fyyz 59 -3.257370 1 Pb fzzz 51 -3.156777 1 Pb fxxy 56 -3.170079 1 Pb fyyy 58 -3.159773 1 Pb fyzz 47 -2.506056 1 Pb fyyz 42 -2.490609 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952688D+00 MO Center= -1.0D+00, 3.9D-07, 4.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.774700 1 Pb px 50 -4.986968 1 Pb fxxx 53 -4.995966 1 Pb fxyy 55 -4.995718 1 Pb fxzz 6 -4.203296 1 Pb s 40 -3.581265 1 Pb fxxx 43 -3.596600 1 Pb fxyy 45 -3.597273 1 Pb fxzz 16 3.353045 1 Pb px 5 2.203421 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251436D+00 MO Center= 1.7D+00, 3.0D-05, 3.1D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.582930 2 Br px 70 14.752988 2 Br px 109 -9.953569 2 Br fxxx 112 -9.958754 2 Br fxyy 114 -9.958747 2 Br fxzz 122 -6.962422 2 Br fxyy 124 -6.962431 2 Br fxzz 119 -6.885300 2 Br fxxx 76 -6.405664 2 Br px 65 6.205936 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295820D+00 MO Center= 2.1D+00, 4.9D-09, -3.2D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.454898 2 Br py 75 -26.732827 2 Br pz 71 14.668347 2 Br py 72 -14.282566 2 Br pz 110 -9.940435 2 Br fxxy 115 -9.942234 2 Br fyyy 117 -9.941828 2 Br fyzz 111 9.678998 2 Br fxxz 116 9.680325 2 Br fyyz 118 9.680759 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296814D+00 MO Center= 2.1D+00, -5.7D-05, -5.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.475727 2 Br pz 74 26.753081 2 Br py 72 14.680319 2 Br pz 71 14.294208 2 Br py 111 -9.946484 2 Br fxxz 116 -9.948139 2 Br fyyz 118 -9.947903 2 Br fzzz 110 -9.684880 2 Br fxxy 115 -9.686253 2 Br fyyy 117 -9.686516 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349206D+00 MO Center= 2.4D+00, 2.7D-05, 2.8D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.532820 2 Br px 70 16.396619 2 Br px 109 -10.828070 2 Br fxxx 112 -10.851587 2 Br fxyy 114 -10.851627 2 Br fxzz 119 -8.083398 2 Br fxxx 122 -8.013325 2 Br fxyy 124 -8.013290 2 Br fxzz 76 -7.315398 2 Br px 62 -4.899613 2 Br s Vector 120 Occ=0.000000D+00 E= 4.927338D+00 MO Center= -9.6D-01, -7.2D-09, -7.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.065367 1 Pb s 4 -29.256096 1 Pb s 37 -19.694947 1 Pb dyy 39 -19.694913 1 Pb dzz 34 -19.208592 1 Pb dxx 5 -17.026339 1 Pb s 3 13.272955 1 Pb s 28 -11.317036 1 Pb dxx 31 -11.212903 1 Pb dyy 33 -11.213036 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.034054D+00 MO Center= 2.1D+00, -5.4D-08, -5.5D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.286742 2 Br s 65 41.251217 2 Br s 62 35.901324 2 Br s 64 -20.627700 2 Br s 97 -18.456950 2 Br dxx 100 -18.330644 2 Br dyy 102 -18.330641 2 Br dzz 94 -13.289975 2 Br dyy 96 -13.289979 2 Br dzz 91 -13.220365 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514178D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.406183 1 Pb s 6 -37.176884 1 Pb s 5 29.360494 1 Pb s 3 -19.045418 1 Pb s 22 -16.194646 1 Pb dxx 25 -16.180382 1 Pb dyy 27 -16.180372 1 Pb dzz 37 8.892953 1 Pb dyy 39 8.892946 1 Pb dzz 34 8.662617 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901376D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176890 1 Pb py 15 -1.145158 1 Pb pz 8 -1.031013 1 Pb py 9 1.003214 1 Pb pz 41 -0.705273 1 Pb fxxy 46 -0.704476 1 Pb fyyy 48 -0.704246 1 Pb fyzz 42 0.686257 1 Pb fxxz 47 0.685238 1 Pb fyyz 49 0.685488 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902140D+01 MO Center= -1.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178227 1 Pb pz 14 1.146459 1 Pb py 9 -1.031116 1 Pb pz 8 -1.003314 1 Pb py 42 -0.705902 1 Pb fxxz 47 -0.705250 1 Pb fyyz 49 -0.705084 1 Pb fzzz 41 -0.686869 1 Pb fxxy 46 -0.686069 1 Pb fyyy 48 -0.686249 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904031D+01 MO Center= -1.1D+00, 2.4D-09, 2.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720268 1 Pb px 7 -1.439704 1 Pb px 6 -1.387509 1 Pb s 40 -1.011798 1 Pb fxxx 43 -1.011991 1 Pb fxyy 45 -1.012000 1 Pb fxzz 10 0.927111 1 Pb px 50 -0.926027 1 Pb fxxx 53 -0.927432 1 Pb fxyy 55 -0.927426 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677136D+01 MO Center= -1.1D+00, -4.8D-09, -4.8D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.901691 1 Pb s 5 25.648126 1 Pb s 22 -14.748483 1 Pb dxx 25 -14.743531 1 Pb dyy 27 -14.743529 1 Pb dzz 6 -14.597286 1 Pb s 2 -14.152106 1 Pb s 3 -10.631867 1 Pb s 1 6.410242 1 Pb s 37 3.487842 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849853D+01 MO Center= 2.1D+00, 1.0D-10, 1.0D-10, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587943 2 Br s 85 -15.974346 2 Br dxx 88 -15.973409 2 Br dyy 90 -15.973409 2 Br dzz 61 15.314110 2 Br s 64 13.081415 2 Br s 63 5.271525 2 Br s 91 -4.103576 2 Br dxx 94 -4.109256 2 Br dyy 96 -4.109256 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323916D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.204634 1 Pb s 5 11.031206 1 Pb s 2 -7.499634 1 Pb s 22 -6.373129 1 Pb dxx 25 -6.371473 1 Pb dyy 27 -6.371472 1 Pb dzz 6 -5.121635 1 Pb s 1 4.916623 1 Pb s 3 -4.035854 1 Pb s 37 1.223116 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856363D+02 MO Center= 2.1D+00, -5.4D-12, -5.6D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025554 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359282D+01 MO Center= 2.1D+00, -5.5D-09, -5.7D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050551 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741559D+01 MO Center= 2.1D+00, -1.4D-10, -1.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741468D+01 MO Center= 2.1D+00, -1.8D-10, -1.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716979 2 Br py 69 -0.697674 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741451D+01 MO Center= 2.1D+00, 5.1D-09, 5.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716979 2 Br pz 68 0.697674 2 Br py Vector 6 Occ=1.000000D+00 E=-9.246911D+00 MO Center= 2.1D+00, -9.1D-08, -9.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943971 2 Br s 64 0.059299 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.069923D+00 MO Center= 2.1D+00, -3.3D-08, -3.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023685 2 Br px 73 0.093192 2 Br px 112 -0.034899 2 Br fxyy 114 -0.034901 2 Br fxzz 109 -0.033826 2 Br fxxx 76 0.027287 2 Br px 119 -0.025251 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.060819D+00 MO Center= 2.1D+00, -3.2D-08, -3.2D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726473 2 Br py 72 -0.706914 2 Br pz 74 0.051528 2 Br py 75 -0.050141 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060301D+00 MO Center= 2.1D+00, 4.6D-08, 4.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726418 2 Br pz 71 0.706860 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968830D+00 MO Center= -1.1D+00, 4.8D-09, 4.7D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000216 1 Pb s 2 0.961987 1 Pb s 4 -0.415553 1 Pb s 1 -0.295776 1 Pb s 6 -0.190571 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044980 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040918 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771399D+00 MO Center= -1.1D+00, -2.8D-09, -2.4D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802440 1 Pb py 12 -0.780831 1 Pb pz 8 -0.201279 1 Pb py 9 0.195859 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770828D+00 MO Center= -1.1D+00, 4.6D-09, 4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280860 1 Pb px 13 0.025490 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754379D+00 MO Center= -1.1D+00, -1.2D-08, -1.3D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803960 1 Pb pz 11 0.782311 1 Pb py 9 -0.201609 1 Pb pz 8 -0.196181 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107394D+00 MO Center= 2.1D+00, 1.1D-08, 1.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971331 2 Br dxx 88 -0.485973 2 Br dyy 90 -0.485351 2 Br dzz 91 0.064462 2 Br dxx 94 -0.045270 2 Br dyy 96 -0.045222 2 Br dzz 65 0.038961 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102227D+00 MO Center= 2.1D+00, 4.5D-09, 4.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206100 2 Br dxy 87 -1.173627 2 Br dxz 92 0.089138 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.101812D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206125 2 Br dxz 86 1.173652 2 Br dxy 93 0.089073 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090200D+00 MO Center= 2.1D+00, 2.4D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045896 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090196D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681234 2 Br dyz 95 0.126646 2 Br dyz 90 0.029536 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216684D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791486 1 Pb dxx 26 0.786301 1 Pb dyz 25 -0.406394 1 Pb dyy 27 -0.384927 1 Pb dzz 28 0.127963 1 Pb dxx 32 0.122796 1 Pb dyz 31 -0.062289 1 Pb dyy 33 -0.058936 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216227D+00 MO Center= -1.1D+00, 2.9D-08, 3.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134107 1 Pb dxy 24 -1.103567 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172792 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199457D+00 MO Center= -1.1D+00, 6.2D-08, 6.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794472 1 Pb dyy 27 -0.794472 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043380 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199093D+00 MO Center= -1.1D+00, 1.8D-07, 1.9D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138898 1 Pb dxz 23 1.108229 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194327D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244343 1 Pb dzz 25 0.206707 1 Pb dyy 32 0.203338 1 Pb dyz 6 -0.093560 1 Pb s 28 -0.058706 1 Pb dxx 33 0.046011 1 Pb dzz 31 0.040459 1 Pb dyy 3 0.026935 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004067D+00 MO Center= 2.0D+00, -3.4D-07, -3.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600805 2 Br s 65 0.305369 2 Br s 64 0.265418 2 Br s 5 0.043276 1 Pb s 22 -0.042799 1 Pb dxx 3 -0.040666 1 Pb s 62 -0.035625 2 Br s 73 -0.029872 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395591D-01 MO Center= -9.8D-01, 2.0D-06, 2.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407859 1 Pb s 3 -0.716651 1 Pb s 5 0.490631 1 Pb s 2 0.446542 1 Pb s 4 -0.320090 1 Pb s 37 -0.241614 1 Pb dyy 39 -0.241580 1 Pb dzz 34 -0.229174 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095300 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482935D-01 MO Center= 2.0D+00, -2.7D-07, -2.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285130 2 Br py 75 -0.277454 2 Br pz 77 0.251376 2 Br py 78 -0.244609 2 Br pz 80 0.177654 2 Br py 81 -0.172871 2 Br pz 71 -0.077060 2 Br py 72 0.074985 2 Br pz 120 0.075359 2 Br fxxy 121 -0.073330 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466452D-01 MO Center= 2.0D+00, 1.3D-06, 1.3D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295697 2 Br pz 74 0.287736 2 Br py 78 0.249186 2 Br pz 77 0.242478 2 Br py 81 0.178826 2 Br pz 80 0.174012 2 Br py 72 -0.071741 2 Br pz 121 0.070201 2 Br fxxz 71 -0.069810 2 Br py 120 0.068311 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781725D-01 MO Center= 1.3D+00, 6.8D-07, 7.0D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315715 1 Pb px 76 -0.291418 2 Br px 6 -0.275469 1 Pb s 79 -0.215993 2 Br px 10 -0.201064 1 Pb px 73 -0.198351 2 Br px 70 0.148054 2 Br px 119 -0.117031 2 Br fxxx 13 0.114202 1 Pb px 3 0.103629 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912956D-01 MO Center= -1.0D+00, 1.4D-06, 1.5D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485422 1 Pb py 18 -0.472348 1 Pb pz 11 -0.287030 1 Pb py 12 0.279301 1 Pb pz 20 0.182703 1 Pb py 21 -0.177783 1 Pb pz 14 0.164994 1 Pb py 15 -0.160550 1 Pb pz 8 0.060609 1 Pb py 74 -0.059512 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726228D-01 MO Center= -1.1D+00, 5.6D-06, 5.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647140 1 Pb pz 17 0.629714 1 Pb py 12 -0.268172 1 Pb pz 11 -0.260951 1 Pb py 21 0.199584 1 Pb pz 20 0.194209 1 Pb py 15 0.184628 1 Pb pz 14 0.179657 1 Pb py 57 -0.165080 1 Pb fyyz 58 -0.163450 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464372D-01 MO Center= -5.3D-01, -8.8D-06, -9.1D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929495 1 Pb s 16 0.677528 1 Pb px 10 -0.357694 1 Pb px 19 0.340970 1 Pb px 79 0.303241 2 Br px 65 -0.262014 2 Br s 34 -0.246892 1 Pb dxx 37 -0.206964 1 Pb dyy 39 -0.207547 1 Pb dzz 13 0.199708 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357575D-01 MO Center= -1.2D-01, 3.0D-05, 3.1D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.881761 1 Pb s 66 -3.046716 2 Br s 5 -1.123404 1 Pb s 39 -1.099245 1 Pb dzz 37 -1.090374 1 Pb dyy 82 0.806805 2 Br px 34 -0.796460 1 Pb dxx 106 0.734267 2 Br dyy 108 0.733611 2 Br dzz 103 0.594941 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770765D-02 MO Center= 3.1D+00, 1.4D-04, 1.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759357 1 Pb s 66 1.462470 2 Br s 82 0.923892 2 Br px 5 -0.707322 1 Pb s 73 -0.671473 2 Br px 79 -0.638766 2 Br px 39 -0.631110 1 Pb dzz 37 -0.622649 1 Pb dyy 119 0.329541 2 Br fxxx 38 -0.310090 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.304095D-02 MO Center= 1.7D+00, 7.0D-06, 7.2D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920046 2 Br py 84 -0.895617 2 Br pz 80 -0.639404 2 Br py 81 0.622405 2 Br pz 74 -0.501048 2 Br py 75 0.487698 2 Br pz 17 -0.328654 1 Pb py 18 0.319867 1 Pb pz 125 0.255813 2 Br fyyy 127 0.256224 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288558D-02 MO Center= 1.6D+00, -1.5D-04, -1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.918527 2 Br pz 83 0.894136 2 Br py 81 -0.582193 2 Br pz 80 -0.566754 2 Br py 36 0.454930 1 Pb dxz 35 0.442773 1 Pb dxy 75 -0.377799 2 Br pz 74 -0.367813 2 Br py 126 0.200636 2 Br fyyz 128 0.201481 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504308D-02 MO Center= -1.7D+00, -3.1D-05, -3.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674360 1 Pb px 16 -0.892602 1 Pb px 103 -0.675754 2 Br dxx 79 0.606871 2 Br px 6 0.596209 1 Pb s 10 0.252909 1 Pb px 73 0.253115 2 Br px 66 0.239647 2 Br s 122 -0.237913 2 Br fxyy 124 -0.238068 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683854D-02 MO Center= -1.3D+00, -2.2D-05, -2.2D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018627 1 Pb py 21 -0.991210 1 Pb pz 17 -0.821062 1 Pb py 18 0.798963 1 Pb pz 35 -0.621877 1 Pb dxy 36 0.605141 1 Pb dxz 104 0.344065 2 Br dxy 105 -0.334805 2 Br dxz 83 -0.268057 2 Br py 84 0.260837 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910033D-02 MO Center= -7.4D-01, -3.8D-06, -3.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793404 1 Pb dxz 35 0.772049 1 Pb dxy 21 -0.680989 1 Pb pz 20 -0.662666 1 Pb py 18 0.508683 1 Pb pz 17 0.494996 1 Pb py 105 -0.414029 2 Br dxz 104 -0.402885 2 Br dxy 81 0.266596 2 Br pz 80 0.259420 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805163D-02 MO Center= -6.9D-01, 2.3D-05, 2.3D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925860 1 Pb dyy 39 -0.925778 1 Pb dzz 106 0.236146 2 Br dyy 108 -0.236134 2 Br dzz 31 -0.201010 1 Pb dyy 33 0.201011 1 Pb dzz 25 -0.145015 1 Pb dyy 27 0.145017 1 Pb dzz 38 0.050643 1 Pb dyz 122 -0.035258 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572039D-02 MO Center= -3.8D-01, 2.4D-05, 2.5D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726818 1 Pb dyz 6 -1.283273 1 Pb s 5 0.831341 1 Pb s 66 -0.692215 2 Br s 39 0.603747 1 Pb dzz 82 0.576700 2 Br px 37 0.556504 1 Pb dyy 107 0.454505 2 Br dyz 32 -0.365950 1 Pb dyz 34 0.344903 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265188D-02 MO Center= 9.0D-01, -1.3D-05, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800242 1 Pb py 21 0.778697 1 Pb pz 17 0.730512 1 Pb py 18 -0.710846 1 Pb pz 35 -0.653355 1 Pb dxy 36 0.635764 1 Pb dxz 83 0.566562 2 Br py 84 -0.551306 2 Br pz 104 0.504684 2 Br dxy 105 -0.491096 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.598346D-03 MO Center= 4.0D-01, 2.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015036 1 Pb pz 20 0.987707 1 Pb py 18 -0.838847 1 Pb pz 17 -0.816260 1 Pb py 84 -0.595351 2 Br pz 83 -0.579323 2 Br py 36 0.515119 1 Pb dxz 35 0.501250 1 Pb dxy 105 -0.364995 2 Br dxz 104 -0.355167 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904962D-02 MO Center= 2.7D-01, -5.7D-06, -5.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.365262 1 Pb s 65 -2.166306 2 Br s 37 -1.930924 1 Pb dyy 39 -1.923147 1 Pb dzz 5 -1.834557 1 Pb s 82 -0.799054 2 Br px 16 0.685720 1 Pb px 100 0.484115 2 Br dyy 102 0.484100 2 Br dzz 64 0.463118 2 Br s Vector 44 Occ=0.000000D+00 E= 4.984801D-02 MO Center= 1.7D+00, 3.6D-06, 3.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792086 2 Br dyy 108 -0.792107 2 Br dzz 37 -0.419908 1 Pb dyy 39 0.419933 1 Pb dzz 94 0.099084 2 Br dyy 96 -0.099087 2 Br dzz 53 0.086442 1 Pb fxyy 55 -0.086442 1 Pb fxzz 88 -0.081643 2 Br dyy 90 0.081643 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.142714D-02 MO Center= 1.5D+00, 3.8D-06, 3.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532485 2 Br dyz 38 -0.890980 1 Pb dyz 65 0.549776 2 Br s 6 -0.435943 1 Pb s 66 0.321294 2 Br s 106 -0.232057 2 Br dyy 37 0.217351 1 Pb dyy 39 0.192984 1 Pb dzz 95 0.191576 2 Br dyz 108 -0.190140 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.239648D-02 MO Center= 1.5D+00, -5.7D-05, -5.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.172413 1 Pb s 66 2.088134 2 Br s 65 1.883923 2 Br s 103 -1.779368 2 Br dxx 34 -1.571471 1 Pb dxx 5 -1.333695 1 Pb s 16 1.247819 1 Pb px 19 -1.095784 1 Pb px 37 -0.969442 1 Pb dyy 39 -0.967138 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135621D-01 MO Center= 1.1D+00, -2.0D-04, -2.0D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687217 1 Pb s 66 5.584848 2 Br s 5 -3.648423 1 Pb s 65 3.293539 2 Br s 37 -2.915278 1 Pb dyy 39 -2.912844 1 Pb dzz 34 -2.700662 1 Pb dxx 106 -2.466742 2 Br dyy 108 -2.468350 2 Br dzz 103 -1.598378 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137636D-01 MO Center= 8.5D-01, 1.5D-04, 1.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.406084 1 Pb dxz 35 1.368232 1 Pb dxy 105 1.351003 2 Br dxz 104 1.314634 2 Br dxy 84 -0.473974 2 Br pz 83 -0.461214 2 Br py 21 0.441108 1 Pb pz 20 0.429232 1 Pb py 30 -0.276735 1 Pb dxz 29 -0.269285 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200532D-01 MO Center= 7.6D-01, -3.4D-06, -3.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.375092 1 Pb dxy 36 -1.338074 1 Pb dxz 104 1.295518 2 Br dxy 105 -1.260642 2 Br dxz 83 -0.506398 2 Br py 20 0.491915 1 Pb py 84 0.492766 2 Br pz 21 -0.478674 1 Pb pz 74 0.333034 2 Br py 75 -0.324069 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432864D-01 MO Center= 1.4D+00, 4.1D-05, 4.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142922 1 Pb s 34 -4.186578 1 Pb dxx 5 -3.801878 1 Pb s 37 -2.587824 1 Pb dyy 39 -2.586005 1 Pb dzz 65 -2.027773 2 Br s 103 1.889518 2 Br dxx 73 1.670256 2 Br px 66 -1.333809 2 Br s 82 -1.190205 2 Br px Vector 51 Occ=0.000000D+00 E= 1.814975D-01 MO Center= 1.9D+00, 1.7D-06, 1.7D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880082 2 Br py 81 -2.802440 2 Br pz 74 2.258254 2 Br py 75 -2.197373 2 Br pz 125 -1.576702 2 Br fyyy 127 -1.574652 2 Br fyzz 126 1.532030 2 Br fyyz 128 1.534253 2 Br fzzz 120 -1.514427 2 Br fxxy 121 1.473601 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823702D-01 MO Center= 2.0D+00, 3.1D-05, 3.2D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912305 2 Br pz 80 2.833798 2 Br py 75 2.304262 2 Br pz 74 2.242148 2 Br py 126 -1.602182 2 Br fyyz 128 -1.599846 2 Br fzzz 125 -1.556654 2 Br fyyy 127 -1.559190 2 Br fyzz 121 -1.538746 2 Br fxxz 120 -1.497267 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723835D-01 MO Center= 2.3D-01, -8.8D-06, -9.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194460 1 Pb s 79 -5.768576 2 Br px 34 -4.828859 1 Pb dxx 5 -4.159393 1 Pb s 37 -2.688562 1 Pb dyy 39 -2.687437 1 Pb dzz 73 -2.681002 2 Br px 103 2.406030 2 Br dxx 119 2.344901 2 Br fxxx 122 2.276870 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174703D-01 MO Center= -1.1D+00, -9.6D-07, -9.8D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377662 1 Pb pz 17 3.286760 1 Pb py 52 -1.752431 1 Pb fxxz 51 -1.705268 1 Pb fxxy 59 -1.575829 1 Pb fzzz 56 -1.536906 1 Pb fyyy 57 -1.451678 1 Pb fyyz 58 -1.402153 1 Pb fyzz 21 -1.219783 1 Pb pz 20 -1.186955 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227361D-01 MO Center= -2.5D-01, 4.2D-06, 4.3D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.179026 1 Pb px 79 3.416089 2 Br px 6 -3.253480 1 Pb s 65 -3.224068 2 Br s 34 2.887660 1 Pb dxx 50 -2.014083 1 Pb fxxx 5 1.940313 1 Pb s 53 -1.164841 1 Pb fxyy 55 -1.167726 1 Pb fxzz 122 -1.042529 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490317D-01 MO Center= -1.1D+00, -7.8D-08, -7.7D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269596 1 Pb py 18 -3.181602 1 Pb pz 51 -1.688509 1 Pb fxxy 52 1.643067 1 Pb fxxz 58 -1.564082 1 Pb fyzz 57 1.536228 1 Pb fyyz 56 -1.395082 1 Pb fyyy 59 1.352789 1 Pb fzzz 20 -1.109837 1 Pb py 21 1.079969 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208780D-01 MO Center= 6.2D-01, 1.0D-06, 1.0D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314520 2 Br fxxy 121 -1.279120 2 Br fxxz 51 1.081712 1 Pb fxxy 52 -1.052581 1 Pb fxxz 104 0.953346 2 Br dxy 105 -0.927672 2 Br dxz 74 -0.827168 2 Br py 75 0.804890 2 Br pz 98 -0.778871 2 Br dxy 99 0.757895 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292422D-01 MO Center= 8.8D-01, 4.5D-05, 4.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303127 2 Br fxxz 120 1.268033 2 Br fxxy 105 1.078913 2 Br dxz 104 1.049857 2 Br dxy 52 0.982557 1 Pb fxxz 99 -0.962189 2 Br dxz 51 0.956096 1 Pb fxxy 98 -0.936276 2 Br dxy 75 -0.822690 2 Br pz 74 -0.800537 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386731D-01 MO Center= 1.3D-01, -1.8D-05, -1.9D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.852260 1 Pb px 54 2.541899 1 Pb fxyz 79 1.592447 2 Br px 103 -1.274334 2 Br dxx 53 -1.114995 1 Pb fxyy 65 -1.094174 2 Br s 55 -1.045559 1 Pb fxzz 34 0.950529 1 Pb dxx 101 -0.910869 2 Br dyz 123 -0.835771 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437074D-01 MO Center= 1.2D-02, -2.0D-06, -2.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426588 1 Pb fxyy 55 -1.426633 1 Pb fxzz 100 -0.603074 2 Br dyy 102 0.603079 2 Br dzz 122 -0.481794 2 Br fxyy 124 0.481783 2 Br fxzz 106 0.396017 2 Br dyy 108 -0.396001 2 Br dzz 43 0.217628 1 Pb fxyy 45 -0.217635 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546881D-01 MO Center= 8.7D-01, -1.5D-05, -1.6D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.006324 1 Pb px 6 3.090887 1 Pb s 79 2.043063 2 Br px 103 -1.840280 2 Br dxx 55 -1.537839 1 Pb fxzz 53 -1.503644 1 Pb fxyy 65 -1.350556 2 Br s 5 -1.268825 1 Pb s 54 -1.253311 1 Pb fxyz 97 1.257601 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730686D-01 MO Center= -8.1D-01, -2.3D-06, -2.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475733 1 Pb fyyz 58 -1.351101 1 Pb fyzz 59 -0.586244 1 Pb fzzz 56 0.547364 1 Pb fyyy 98 0.468246 2 Br dxy 99 -0.455404 2 Br dxz 104 -0.414739 2 Br dxy 105 0.403367 2 Br dxz 47 0.227005 1 Pb fyyz 48 -0.207303 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731619D-01 MO Center= -8.9D-01, -1.7D-06, -1.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630840 1 Pb fyzz 57 1.508048 1 Pb fyyz 56 -0.463104 1 Pb fyyy 59 -0.419886 1 Pb fzzz 99 0.378351 2 Br dxz 98 0.367875 2 Br dxy 105 -0.331381 2 Br dxz 104 -0.322203 2 Br dxy 48 0.260797 1 Pb fyzz 47 0.241642 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796719D-01 MO Center= 1.4D+00, 3.7D-06, 3.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984937 2 Br dyy 102 -0.984923 2 Br dzz 53 0.885598 1 Pb fxyy 55 -0.885763 1 Pb fxzz 106 -0.824724 2 Br dyy 108 0.824828 2 Br dzz 122 -0.493407 2 Br fxyy 124 0.493415 2 Br fxzz 43 0.137825 1 Pb fxyy 45 -0.137853 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802271D-01 MO Center= 1.4D+00, 1.5D-06, 1.5D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931774 2 Br dyz 54 1.793370 1 Pb fxyz 107 -1.621087 2 Br dyz 123 -0.998599 2 Br fxyz 6 -0.552841 1 Pb s 16 -0.462280 1 Pb px 65 0.301025 2 Br s 44 0.277859 1 Pb fxyz 89 -0.263957 2 Br dyz 97 -0.258548 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880202D-01 MO Center= 1.3D+00, -1.2D-06, -1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446695 2 Br dxy 99 -1.407740 2 Br dxz 104 -1.190995 2 Br dxy 105 1.158924 2 Br dxz 56 -0.488029 1 Pb fyyy 59 0.488997 1 Pb fzzz 74 -0.457363 2 Br py 51 0.453331 1 Pb fxxy 75 0.445049 2 Br pz 52 -0.441124 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938649D-01 MO Center= 1.2D+00, 9.4D-07, 9.6D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.364926 2 Br dxz 98 1.328173 2 Br dxy 105 -1.106003 2 Br dxz 104 -1.076222 2 Br dxy 58 -0.706487 1 Pb fyzz 57 -0.692353 1 Pb fyyz 121 0.608763 2 Br fxxz 120 0.592370 2 Br fxxy 52 0.571743 1 Pb fxxz 51 0.556348 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.964234D-01 MO Center= 1.3D+00, -2.0D-05, -2.0D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.459302 2 Br s 73 3.956006 2 Br px 6 2.795354 1 Pb s 97 -2.640528 2 Br dxx 119 -2.358962 2 Br fxxx 70 2.076187 2 Br px 64 -2.038296 2 Br s 66 2.021883 2 Br s 79 1.835202 2 Br px 106 -1.772902 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.356187D-01 MO Center= 2.1D+00, 2.6D-06, 2.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881541 2 Br fyzz 126 1.860417 2 Br fyyz 125 0.604508 2 Br fyyy 128 -0.596034 2 Br fzzz 117 0.251256 2 Br fyzz 116 -0.247649 2 Br fyyz 115 -0.094637 2 Br fyyy 118 0.094125 2 Br fzzz 58 0.080091 1 Pb fyzz 57 -0.078746 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.356197D-01 MO Center= 2.1D+00, 2.5D-06, 2.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.848951 2 Br fyyz 127 1.825581 2 Br fyzz 128 -0.637094 2 Br fzzz 125 -0.630864 2 Br fyyy 116 -0.266882 2 Br fyyz 117 -0.264353 2 Br fyzz 57 -0.089278 1 Pb fyyz 58 -0.088580 1 Pb fyzz 118 0.079009 2 Br fzzz 115 0.077420 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.388633D-01 MO Center= 1.8D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.021883 2 Br fxyy 124 -2.021436 2 Br fxzz 53 0.620579 1 Pb fxyy 55 -0.620051 1 Pb fxzz 112 -0.265626 2 Br fxyy 114 0.266337 2 Br fxzz 43 0.154797 1 Pb fxyy 45 -0.154638 1 Pb fxzz 123 0.128062 2 Br fxyz 31 0.126977 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.389495D-01 MO Center= 1.8D+00, 2.5D-06, 2.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.032119 2 Br fxyz 6 -1.388084 1 Pb s 54 1.238561 1 Pb fxyz 5 0.630034 1 Pb s 65 -0.562629 2 Br s 113 -0.530152 2 Br fxyz 34 0.424263 1 Pb dxx 39 0.353502 1 Pb dzz 37 0.351386 1 Pb dyy 44 0.307925 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.217814D-01 MO Center= -3.5D-01, 4.6D-06, 4.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.229820 1 Pb s 5 -28.146381 1 Pb s 34 -16.617431 1 Pb dxx 37 -16.135985 1 Pb dyy 39 -16.137982 1 Pb dzz 65 13.236247 2 Br s 64 -3.940738 2 Br s 28 -3.687376 1 Pb dxx 31 -3.620356 1 Pb dyy 33 -3.615078 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.543178D-01 MO Center= 2.2D+00, -1.7D-04, -1.7D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.349687 1 Pb s 65 -19.884298 2 Br s 5 -11.218055 1 Pb s 34 -7.033766 1 Pb dxx 64 6.176660 2 Br s 37 -5.986522 1 Pb dyy 39 -5.988376 1 Pb dzz 73 5.005245 2 Br px 97 5.008072 2 Br dxx 100 4.977668 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.668882D-01 MO Center= 1.3D+00, 3.0D-06, 2.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.161517 2 Br py 120 -3.139322 2 Br fxxy 75 -3.074298 2 Br pz 121 3.052897 2 Br fxxz 71 1.662218 2 Br py 72 -1.616358 2 Br pz 125 -1.059924 2 Br fyyy 127 -1.060685 2 Br fyzz 126 1.031451 2 Br fyyz 128 1.030614 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.669972D-01 MO Center= 1.0D+00, 2.5D-04, 2.6D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.515772 2 Br pz 74 3.419242 2 Br py 121 -3.192630 2 Br fxxz 120 -3.104807 2 Br fxxy 72 1.852430 2 Br pz 71 1.801572 2 Br py 126 -1.253546 2 Br fyyz 128 -1.253488 2 Br fzzz 125 -1.219109 2 Br fyyy 127 -1.219183 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.729070D-01 MO Center= -1.2D+00, -2.4D-05, -2.5D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.748525 1 Pb s 65 -6.121106 2 Br s 5 -4.826127 1 Pb s 73 -2.926083 2 Br px 37 -2.863104 1 Pb dyy 39 -2.855516 1 Pb dzz 16 2.794264 1 Pb px 53 -1.892647 1 Pb fxyy 55 -1.894689 1 Pb fxzz 28 -1.647033 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832152D-01 MO Center= -1.1D+00, -5.6D-06, -5.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489105 1 Pb dyy 33 -1.489081 1 Pb dzz 37 -0.845294 1 Pb dyy 39 0.845410 1 Pb dzz 25 -0.709443 1 Pb dyy 27 0.709442 1 Pb dzz 122 -0.271048 2 Br fxyy 124 0.271054 2 Br fxzz 106 0.123943 2 Br dyy 108 -0.123954 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.871737D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.909505 1 Pb s 32 -2.937247 1 Pb dyz 5 -2.048266 1 Pb s 34 -1.707509 1 Pb dxx 38 1.679765 1 Pb dyz 26 1.395639 1 Pb dyz 37 -1.253837 1 Pb dyy 39 -1.207987 1 Pb dzz 73 0.725289 2 Br px 65 0.644509 2 Br s Vector 80 Occ=0.000000D+00 E= 8.052811D-01 MO Center= 1.2D+00, 1.1D-06, 1.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.980551 2 Br py 75 -5.814651 2 Br pz 125 -3.187522 2 Br fyyy 71 3.168602 2 Br py 127 -3.178281 2 Br fyzz 128 3.099308 2 Br fzzz 72 -3.080704 2 Br pz 126 3.089284 2 Br fyyz 80 2.559573 2 Br py 81 -2.488530 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.054152D-01 MO Center= 1.4D+00, -3.7D-05, -3.8D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934100 2 Br pz 74 5.769402 2 Br py 126 -3.229769 2 Br fyyz 128 -3.221221 2 Br fzzz 72 3.145436 2 Br pz 125 -3.131623 2 Br fyyy 127 -3.140922 2 Br fyzz 71 3.058137 2 Br py 81 2.589563 2 Br pz 80 2.517732 2 Br py Vector 82 Occ=0.000000D+00 E= 8.282752D-01 MO Center= -2.3D-01, -4.2D-07, -4.3D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.281621 2 Br py 75 -4.166087 2 Br pz 125 -2.305206 2 Br fyyy 127 -2.301630 2 Br fyzz 71 2.255152 2 Br py 126 2.239232 2 Br fyyz 128 2.243106 2 Br fzzz 72 -2.194300 2 Br pz 80 2.062748 2 Br py 81 -2.007090 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.303618D-01 MO Center= -2.6D-01, 9.1D-06, 9.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.114212 2 Br pz 74 4.003195 2 Br py 72 2.164213 2 Br pz 126 -2.161920 2 Br fyyz 128 -2.159012 2 Br fzzz 71 2.105814 2 Br py 125 -2.100665 2 Br fyyy 127 -2.103830 2 Br fyzz 121 -2.000055 2 Br fxxz 81 1.949212 2 Br pz Vector 84 Occ=0.000000D+00 E= 8.912037D-01 MO Center= 1.6D+00, -1.2D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.111276 2 Br px 79 7.626838 2 Br px 122 -6.437392 2 Br fxyy 124 -6.438131 2 Br fxzz 6 -5.722548 1 Pb s 70 4.301062 2 Br px 34 4.118068 1 Pb dxx 119 -3.939981 2 Br fxxx 103 -3.748437 2 Br dxx 16 3.385070 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.033817D+00 MO Center= 4.2D-01, -7.2D-06, -7.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.689415 1 Pb s 5 -8.227405 1 Pb s 37 -4.494775 1 Pb dyy 39 -4.494963 1 Pb dzz 34 -4.178513 1 Pb dxx 16 3.065086 1 Pb px 73 -2.343626 2 Br px 53 -1.926040 1 Pb fxyy 55 -1.926558 1 Pb fxzz 119 1.819299 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320778D+00 MO Center= -1.1D+00, -3.0D-06, -3.1D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095933 1 Pb pz 14 3.985794 1 Pb py 52 -3.379186 1 Pb fxxz 59 -3.371277 1 Pb fzzz 57 -3.347142 1 Pb fyyz 51 -3.288321 1 Pb fxxy 56 -3.281303 1 Pb fyyy 58 -3.255107 1 Pb fyzz 18 2.794890 1 Pb pz 17 2.719738 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328889D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035927 1 Pb py 15 -3.927406 1 Pb pz 58 -3.400468 1 Pb fyzz 51 -3.378279 1 Pb fxxy 56 -3.379427 1 Pb fyyy 57 3.310804 1 Pb fyyz 52 3.287440 1 Pb fxxz 59 3.287966 1 Pb fzzz 17 2.871486 1 Pb py 18 -2.794273 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389408D+00 MO Center= 6.6D-02, -4.6D-06, -4.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 30.396482 2 Br s 64 -9.038753 2 Br s 100 -8.988422 2 Br dyy 102 -8.988351 2 Br dzz 97 -8.844259 2 Br dxx 6 7.319152 1 Pb s 13 -4.844340 1 Pb px 50 4.150824 1 Pb fxxx 53 4.091772 1 Pb fxyy 55 4.090918 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415141D+00 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.865651 2 Br s 6 17.669069 1 Pb s 64 -15.950932 2 Br s 97 -15.622006 2 Br dxx 100 -15.262712 2 Br dyy 102 -15.262715 2 Br dzz 103 -7.399067 2 Br dxx 106 -7.072456 2 Br dyy 108 -7.072451 2 Br dzz 66 5.799696 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795741D+00 MO Center= 9.1D-01, 3.5D-06, 3.6D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.315077 2 Br fxxy 111 -1.279668 2 Br fxxz 41 1.140353 1 Pb fxxy 92 -1.129818 2 Br dxy 42 -1.109647 1 Pb fxxz 93 1.099397 2 Br dxz 98 1.090446 2 Br dxy 99 -1.061085 2 Br dxz 120 -0.854110 2 Br fxxy 121 0.831111 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801808D+00 MO Center= 1.0D+00, 7.7D-06, 7.9D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.320082 2 Br fxxz 110 1.284535 2 Br fxxy 93 -1.202756 2 Br dxz 92 -1.170369 2 Br dxy 99 1.160400 2 Br dxz 98 1.129154 2 Br dxy 42 1.081029 1 Pb fxxz 41 1.051921 1 Pb fxxy 121 -0.846461 2 Br fxxz 120 -0.823669 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806561D+00 MO Center= 6.7D-01, 1.7D-07, 1.8D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.883459 1 Pb s 113 -4.064350 2 Br fxyz 44 2.811280 1 Pb fxyz 5 -2.707223 1 Pb s 65 -2.656981 2 Br s 123 2.517183 2 Br fxyz 34 -2.031850 1 Pb dxx 37 -1.934146 1 Pb dyy 39 -1.932370 1 Pb dzz 54 -1.431076 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807385D+00 MO Center= 7.0D-01, -1.8D-06, -1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.071628 2 Br fxyy 114 -2.072017 2 Br fxzz 43 -1.405499 1 Pb fxyy 45 1.405344 1 Pb fxzz 122 -1.285105 2 Br fxyy 124 1.284714 2 Br fxzz 53 0.714792 1 Pb fxyy 55 -0.714410 1 Pb fxzz 113 0.110523 2 Br fxyz 100 0.099347 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819250D+00 MO Center= 2.0D+00, -7.5D-06, -7.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.357151 2 Br dyy 96 -1.358095 2 Br dzz 100 -1.304896 2 Br dyy 102 1.294211 2 Br dzz 108 -0.522608 2 Br dzz 106 0.517826 2 Br dyy 88 -0.395934 2 Br dyy 90 0.395774 2 Br dzz 43 -0.287037 1 Pb fxyy 45 0.288415 1 Pb fxzz Vector 95 Occ=0.000000D+00 E= 1.819254D+00 MO Center= 2.0D+00, -8.1D-06, -8.4D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.714033 2 Br dyz 6 2.615406 1 Pb s 101 2.598340 2 Br dyz 107 -1.040695 2 Br dyz 65 -0.904665 2 Br s 5 -0.883469 1 Pb s 89 0.791328 2 Br dyz 34 -0.661965 1 Pb dxx 37 -0.642029 1 Pb dyy 39 -0.637625 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844574D+00 MO Center= 6.5D-01, -6.0D-06, -6.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.647629 1 Pb s 5 -18.177933 1 Pb s 65 -16.491647 2 Br s 34 -13.461086 1 Pb dxx 37 -12.912843 1 Pb dyy 39 -12.913878 1 Pb dzz 73 6.642464 2 Br px 100 5.333528 2 Br dyy 102 5.329975 2 Br dzz 4 -5.271755 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848880D+00 MO Center= -2.4D-01, 3.9D-07, 4.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.642922 1 Pb fyzz 47 1.505957 1 Pb fyyz 117 1.284315 2 Br fyzz 116 1.179698 2 Br fyyz 58 -0.973112 1 Pb fyzz 57 -0.898764 1 Pb fyyz 127 -0.836523 2 Br fyzz 126 -0.769408 2 Br fyyz 46 -0.572291 1 Pb fyyy 49 -0.527426 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848897D+00 MO Center= -2.4D-01, 2.0D-07, 2.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.680965 1 Pb fyyz 48 -1.545239 1 Pb fyzz 116 1.272837 2 Br fyyz 117 -1.167729 2 Br fyzz 57 -0.871304 1 Pb fyyz 126 -0.808720 2 Br fyyz 58 0.793793 1 Pb fyzz 127 0.740639 2 Br fyzz 49 -0.533588 1 Pb fzzz 46 0.487519 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865230D+00 MO Center= 1.3D+00, 2.0D-06, 2.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.187501 2 Br fyzz 116 2.043322 2 Br fyyz 127 -1.416366 2 Br fyzz 126 -1.321103 2 Br fyyz 48 -0.950655 1 Pb fyzz 47 -0.886217 1 Pb fyyz 115 -0.709681 2 Br fyyy 118 -0.661482 2 Br fzzz 58 0.578551 1 Pb fyzz 57 0.541872 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865236D+00 MO Center= 1.3D+00, 1.9D-06, 1.9D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.154957 2 Br fyyz 117 -2.010426 2 Br fyzz 126 -1.450063 2 Br fyyz 127 1.355332 2 Br fyzz 47 -0.985715 1 Pb fyyz 48 0.921749 1 Pb fyzz 118 -0.740908 2 Br fzzz 115 0.693170 2 Br fyyy 57 0.532616 1 Pb fyyz 58 -0.495283 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877642D+00 MO Center= 1.8D+00, 9.0D-07, 9.2D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.646066 2 Br dxy 92 1.622837 2 Br dxy 99 1.601779 2 Br dxz 93 -1.579175 2 Br dxz 74 1.343476 2 Br py 75 -1.307333 2 Br pz 120 -1.205999 2 Br fxxy 121 1.173554 2 Br fxxz 104 0.800720 2 Br dxy 110 0.796115 2 Br fxxy Vector 102 Occ=0.000000D+00 E= 1.880514D+00 MO Center= 1.8D+00, 8.7D-06, 8.9D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.596416 2 Br dxz 93 1.568867 2 Br dxz 98 -1.553462 2 Br dxy 92 1.526653 2 Br dxy 75 1.260572 2 Br pz 121 -1.262151 2 Br fxxz 74 1.226651 2 Br py 120 -1.228189 2 Br fxxy 111 0.936453 2 Br fxxz 110 0.911254 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.897856D+00 MO Center= 4.1D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.912052 2 Br fxyy 114 -1.911738 2 Br fxzz 43 1.589417 1 Pb fxyy 45 -1.589414 1 Pb fxzz 122 -1.368805 2 Br fxyy 124 1.369270 2 Br fxzz 53 -0.998949 1 Pb fxyy 55 0.998482 1 Pb fxzz 100 -0.195914 2 Br dyy 102 0.194580 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898136D+00 MO Center= 3.9D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.076884 1 Pb s 113 -3.787646 2 Br fxyz 44 -3.178700 1 Pb fxyz 5 -2.738525 1 Pb s 123 2.713377 2 Br fxyz 54 1.994367 1 Pb fxyz 37 -1.974860 1 Pb dyy 39 -1.970754 1 Pb dzz 34 -1.960816 1 Pb dxx 65 -1.790508 2 Br s Vector 105 Occ=0.000000D+00 E= 1.946608D+00 MO Center= -1.7D-01, -6.4D-06, -6.6D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.929853 1 Pb s 5 -32.306216 1 Pb s 37 -23.940259 1 Pb dyy 39 -23.941121 1 Pb dzz 34 -23.054314 1 Pb dxx 65 -10.687000 2 Br s 4 -10.214173 1 Pb s 28 -10.212548 1 Pb dxx 31 -10.072264 1 Pb dyy 33 -10.071811 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.009841D+00 MO Center= 4.2D-01, -7.8D-07, -8.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.891856 2 Br fxxy 121 -1.840908 2 Br fxxz 110 -1.708621 2 Br fxxy 111 1.662611 2 Br fxxz 41 1.449178 1 Pb fxxy 42 -1.410153 1 Pb fxxz 51 -1.121707 1 Pb fxxy 52 1.091500 1 Pb fxxz 74 -0.838828 2 Br py 75 0.816232 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016463D+00 MO Center= 3.1D-01, 2.7D-06, 2.8D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.863633 2 Br fxxz 120 1.813449 2 Br fxxy 111 -1.619274 2 Br fxxz 110 -1.575666 2 Br fxxy 42 1.500638 1 Pb fxxz 41 1.460227 1 Pb fxxy 52 -1.139592 1 Pb fxxz 51 -1.108904 1 Pb fxxy 75 -0.900931 2 Br pz 74 -0.876677 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033086D+00 MO Center= 1.6D+00, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.298686 1 Pb s 5 -10.039334 1 Pb s 34 -7.880637 1 Pb dxx 37 -7.575351 1 Pb dyy 39 -7.575520 1 Pb dzz 65 -5.119813 2 Br s 28 -3.517049 1 Pb dxx 4 -3.488497 1 Pb s 31 -3.102837 1 Pb dyy 33 -3.102744 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137843D+00 MO Center= 2.1D+00, 1.5D-07, 1.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438286 2 Br py 75 -18.905669 2 Br pz 71 11.121707 2 Br py 72 -10.816967 2 Br pz 77 -6.458415 2 Br py 78 6.281451 2 Br pz 125 -6.199877 2 Br fyyy 127 -6.197739 2 Br fyzz 126 6.027735 2 Br fyyz 128 6.030059 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138371D+00 MO Center= 2.1D+00, 4.1D-06, 4.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434161 2 Br pz 74 18.901652 2 Br py 72 11.119546 2 Br pz 71 10.814863 2 Br py 78 -6.457178 2 Br pz 77 -6.280247 2 Br py 126 -6.198217 2 Br fyyz 128 -6.196130 2 Br fzzz 125 -6.026293 2 Br fyyy 127 -6.028557 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.193681D+00 MO Center= 5.9D-01, -8.1D-07, -8.3D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.706998 2 Br px 70 9.585785 2 Br px 6 7.254770 1 Pb s 122 -7.059655 2 Br fxyy 124 -7.060284 2 Br fxzz 76 -5.774608 2 Br px 79 5.503690 2 Br px 109 -5.506450 2 Br fxxx 119 -4.832605 2 Br fxxx 112 -3.909758 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240815D+00 MO Center= 1.6D+00, -1.9D-06, -2.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.832116 2 Br px 70 13.011780 2 Br px 65 12.520486 2 Br s 6 -11.795138 1 Pb s 119 -8.226995 2 Br fxxx 76 -7.467142 2 Br px 112 -7.034769 2 Br fxyy 114 -7.034942 2 Br fxzz 122 -6.493008 2 Br fxyy 124 -6.492806 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.871964D+00 MO Center= -1.1D+00, 6.6D-09, 6.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989607 1 Pb pz 14 5.827922 1 Pb py 52 -3.203099 1 Pb fxxz 57 -3.202090 1 Pb fyyz 59 -3.212699 1 Pb fzzz 51 -3.116633 1 Pb fxxy 56 -3.126272 1 Pb fyyy 58 -3.114756 1 Pb fyzz 42 -2.483683 1 Pb fxxz 47 -2.491950 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.874944D+00 MO Center= -1.1D+00, 1.1D-08, 1.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029671 1 Pb py 15 -5.866909 1 Pb pz 58 -3.253249 1 Pb fyzz 51 -3.229686 1 Pb fxxy 56 -3.241918 1 Pb fyyy 57 3.166390 1 Pb fyyz 52 3.142506 1 Pb fxxz 59 3.154090 1 Pb fzzz 41 -2.496706 1 Pb fxxy 46 -2.492883 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938294D+00 MO Center= -1.0D+00, -4.2D-07, -4.4D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.750331 1 Pb px 50 -4.955735 1 Pb fxxx 53 -4.956049 1 Pb fxyy 55 -4.955651 1 Pb fxzz 6 -4.825048 1 Pb s 40 -3.573239 1 Pb fxxx 43 -3.589695 1 Pb fxyy 45 -3.590071 1 Pb fxzz 16 3.310165 1 Pb px 73 -2.498633 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247715D+00 MO Center= 1.7D+00, 6.7D-05, 6.9D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.803332 2 Br px 70 17.001876 2 Br px 109 -11.483335 2 Br fxxx 112 -11.472811 2 Br fxyy 114 -11.472816 2 Br fxzz 122 -8.070789 2 Br fxyy 124 -8.070778 2 Br fxzz 119 -7.992506 2 Br fxxx 76 -7.376818 2 Br px 65 6.111289 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289152D+00 MO Center= 2.1D+00, 1.1D-07, 9.9D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.311876 2 Br py 75 -26.578345 2 Br pz 71 14.584824 2 Br py 72 -14.193111 2 Br pz 110 -9.882962 2 Br fxxy 115 -9.906235 2 Br fyyy 117 -9.906014 2 Br fyzz 111 9.617530 2 Br fxxz 116 9.639947 2 Br fyyz 118 9.640182 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.290099D+00 MO Center= 2.1D+00, -2.0D-04, -2.0D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.307127 2 Br pz 74 26.573720 2 Br py 72 14.582185 2 Br pz 71 14.190541 2 Br py 111 -9.881882 2 Br fxxz 116 -9.904934 2 Br fyyz 118 -9.904801 2 Br fzzz 110 -9.616478 2 Br fxxy 115 -9.638776 2 Br fyyy 117 -9.638925 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315356D+00 MO Center= 2.4D+00, 1.3D-04, 1.4D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.149502 2 Br px 70 13.494349 2 Br px 109 -8.923457 2 Br fxxx 112 -8.943636 2 Br fxyy 114 -8.943632 2 Br fxzz 119 -6.713552 2 Br fxxx 122 -6.615882 2 Br fxyy 124 -6.615886 2 Br fxzz 76 -6.006488 2 Br px 62 -5.602429 2 Br s Vector 120 Occ=0.000000D+00 E= 4.913300D+00 MO Center= -9.6D-01, 1.1D-08, 1.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.903291 1 Pb s 4 -29.220609 1 Pb s 37 -19.417763 1 Pb dyy 39 -19.418059 1 Pb dzz 34 -18.933734 1 Pb dxx 5 -16.646527 1 Pb s 3 13.283099 1 Pb s 28 -11.206533 1 Pb dxx 31 -11.091649 1 Pb dyy 33 -11.091312 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.030914D+00 MO Center= 2.1D+00, -9.2D-08, -9.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.274867 2 Br s 65 41.264973 2 Br s 62 35.889963 2 Br s 64 -20.624123 2 Br s 97 -18.447325 2 Br dxx 100 -18.335247 2 Br dyy 102 -18.335233 2 Br dzz 91 -13.231350 2 Br dxx 94 -13.287105 2 Br dyy 96 -13.287113 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512848D+01 MO Center= -1.0D+00, 1.4D-08, 1.4D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.367992 1 Pb s 6 -37.002776 1 Pb s 5 29.318706 1 Pb s 3 -19.027556 1 Pb s 22 -16.193053 1 Pb dxx 25 -16.178645 1 Pb dyy 27 -16.178632 1 Pb dzz 37 8.851839 1 Pb dyy 39 8.851871 1 Pb dzz 34 8.622232 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901265D+01 MO Center= -1.1D+00, 1.1D-10, -1.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175876 1 Pb py 15 -1.144215 1 Pb pz 8 -1.030967 1 Pb py 9 1.003208 1 Pb pz 41 -0.704908 1 Pb fxxy 46 -0.704053 1 Pb fyyy 48 -0.703959 1 Pb fyzz 42 0.685928 1 Pb fxxz 47 0.684997 1 Pb fyyz 49 0.685099 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901786D+01 MO Center= -1.1D+00, 8.7D-09, 9.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174779 1 Pb pz 14 1.143147 1 Pb py 9 -1.030980 1 Pb pz 8 -1.003220 1 Pb py 42 -0.704590 1 Pb fxxz 47 -0.703835 1 Pb fyyz 49 -0.703745 1 Pb fzzz 41 -0.685618 1 Pb fxxy 46 -0.684794 1 Pb fyyy 48 -0.684892 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903929D+01 MO Center= -1.1D+00, 1.3D-09, 1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.718899 1 Pb px 7 -1.439669 1 Pb px 6 -1.385887 1 Pb s 40 -1.011321 1 Pb fxxx 43 -1.011423 1 Pb fxyy 45 -1.011427 1 Pb fxzz 10 0.927147 1 Pb px 50 -0.925038 1 Pb fxxx 53 -0.926480 1 Pb fxyy 55 -0.926476 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676445D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.887681 1 Pb s 5 25.635669 1 Pb s 22 -14.744506 1 Pb dxx 25 -14.739547 1 Pb dyy 27 -14.739545 1 Pb dzz 6 -14.568541 1 Pb s 2 -14.150323 1 Pb s 3 -10.625845 1 Pb s 1 6.409526 1 Pb s 37 3.481003 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850053D+01 MO Center= 2.1D+00, 7.2D-11, 7.4D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.586945 2 Br s 85 -15.974343 2 Br dxx 88 -15.973367 2 Br dyy 90 -15.973367 2 Br dzz 61 15.313833 2 Br s 64 13.081965 2 Br s 63 5.270305 2 Br s 91 -4.103139 2 Br dxx 94 -4.108976 2 Br dyy 96 -4.108976 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323935D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.202787 1 Pb s 5 11.029451 1 Pb s 2 -7.499520 1 Pb s 22 -6.372659 1 Pb dxx 25 -6.371001 1 Pb dyy 27 -6.371001 1 Pb dzz 6 -5.117162 1 Pb s 1 4.916593 1 Pb s 3 -4.035030 1 Pb s 37 1.222050 1 Pb dyy Line search: step= 1.00 grad=-4.8D-07 hess= 1.8D-07 energy= -2766.675633 mode=accept new step= 1.00 predicted energy= -2766.675633 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -1.05902693 0.00000000 0.00000000 2 Br 35.0000 2.09288633 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 481.8466063589 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -25.6798388020 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756334690 1.37D-04 3.13D-05 335.1 Total DFT energy = -2766.675633469049 One electron energy = -4163.610678068517 Coulomb energy = 1374.700968447492 Exchange-Corr. energy = -107.041842627243 Nuclear repulsion energy = 129.275918779219 Numeric. integr. density = 55.999999781375 Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856398D+02 MO Center= 2.1D+00, -5.5D-12, -5.7D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025633 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359477D+01 MO Center= 2.1D+00, -6.7D-09, -6.9D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050608 2 Br s 85 0.049176 2 Br dxx 88 0.049057 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742297D+01 MO Center= 2.1D+00, 1.2D-09, 1.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741570D+01 MO Center= 2.1D+00, -1.9D-10, -2.0D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716975 2 Br py 69 -0.697677 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741567D+01 MO Center= 2.1D+00, 5.0D-09, 5.1D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716975 2 Br pz 68 0.697677 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251151D+00 MO Center= 2.1D+00, -1.1D-07, -1.2D-07, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.083919D+00 MO Center= 2.1D+00, -1.7D-08, -1.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024813 2 Br px 73 0.095010 2 Br px 112 -0.035938 2 Br fxyy 114 -0.035938 2 Br fxzz 109 -0.033414 2 Br fxxx 119 -0.026630 2 Br fxxx 76 0.026366 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062046D+00 MO Center= 2.1D+00, -3.7D-08, -3.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726970 2 Br py 72 -0.707400 2 Br pz 74 0.052894 2 Br py 75 -0.051470 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.061805D+00 MO Center= 2.1D+00, 4.3D-08, 4.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727109 2 Br pz 71 0.707535 2 Br py 75 0.053125 2 Br pz 74 0.051695 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969737D+00 MO Center= -1.1D+00, 3.0D-09, 2.8D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004090 1 Pb s 2 0.962122 1 Pb s 4 -0.409172 1 Pb s 1 -0.295719 1 Pb s 6 -0.180350 1 Pb s 5 -0.048515 1 Pb s 37 0.043657 1 Pb dyy 39 0.043670 1 Pb dzz 34 0.042563 1 Pb dxx 28 0.040781 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770503D+00 MO Center= -1.1D+00, -6.8D-09, -6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801663 1 Pb py 12 -0.780075 1 Pb pz 8 -0.201249 1 Pb py 9 0.195829 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770331D+00 MO Center= -1.1D+00, 1.1D-09, 9.1D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118324 1 Pb px 7 -0.280825 1 Pb px 13 0.034333 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758341D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802657 1 Pb pz 11 0.781042 1 Pb py 9 -0.201683 1 Pb pz 8 -0.196252 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113213D+00 MO Center= 2.1D+00, 5.3D-09, 5.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969142 2 Br dxx 88 -0.484706 2 Br dyy 90 -0.484371 2 Br dzz 91 0.078085 2 Br dxx 94 -0.039705 2 Br dyy 96 -0.039680 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107690D+00 MO Center= 2.1D+00, -3.1D-09, -3.1D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203608 2 Br dxy 87 -1.171202 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093301 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107408D+00 MO Center= 2.1D+00, 2.3D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203606 2 Br dxz 86 1.171200 2 Br dxy 93 0.095900 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090781D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045333 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090779D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026195 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217880D+00 MO Center= -1.1D+00, 2.5D-08, 2.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799062 1 Pb dxx 26 0.752068 1 Pb dyz 25 -0.408889 1 Pb dyy 27 -0.388357 1 Pb dzz 28 0.130556 1 Pb dxx 32 0.122195 1 Pb dyz 31 -0.069409 1 Pb dyy 33 -0.066073 1 Pb dzz 6 0.028173 1 Pb s 63 0.028026 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217239D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130081 1 Pb dxy 24 -1.099652 1 Pb dxz 29 0.185123 1 Pb dxy 30 -0.180139 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209361D+00 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120994 1 Pb dxz 23 1.090809 1 Pb dxy 30 0.198038 1 Pb dxz 29 0.192705 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209314D+00 MO Center= -1.1D+00, 2.8D-08, 2.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782473 1 Pb dyy 27 -0.782474 1 Pb dzz 31 0.136732 1 Pb dyy 33 -0.136733 1 Pb dzz 26 0.042722 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206190D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375385 1 Pb dyz 22 -0.420672 1 Pb dxx 27 0.242284 1 Pb dzz 32 0.240195 1 Pb dyz 25 0.204737 1 Pb dyy 6 -0.081232 1 Pb s 28 -0.068192 1 Pb dxx 33 0.050030 1 Pb dzz 5 0.045580 1 Pb s 31 0.043473 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068797D+00 MO Center= 2.0D+00, -1.0D-06, -1.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583757 2 Br s 64 0.357556 2 Br s 6 0.137492 1 Pb s 97 0.103105 2 Br dxx 100 0.073418 2 Br dyy 102 0.073395 2 Br dzz 22 -0.053024 1 Pb dxx 91 0.048423 2 Br dxx 62 -0.047549 2 Br s 103 0.038548 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015150D-01 MO Center= -9.3D-01, 1.2D-06, 1.2D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027646 1 Pb s 3 -0.686351 1 Pb s 5 0.611704 1 Pb s 2 0.442990 1 Pb s 4 -0.337459 1 Pb s 37 -0.163583 1 Pb dyy 39 -0.163008 1 Pb dzz 34 -0.159036 1 Pb dxx 1 -0.122206 1 Pb s 63 -0.057471 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170789D-01 MO Center= 1.7D+00, -2.2D-06, -2.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436382 2 Br px 76 0.340366 2 Br px 5 0.236777 1 Pb s 79 0.185425 2 Br px 3 -0.159913 1 Pb s 2 0.103094 1 Pb s 10 0.093931 1 Pb px 6 0.089441 1 Pb s 119 0.087174 2 Br fxxx 4 -0.082382 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.663106D-01 MO Center= 2.0D+00, 2.0D-06, 2.0D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304387 2 Br pz 74 0.296184 2 Br py 78 0.254093 2 Br pz 77 0.247245 2 Br py 81 0.160702 2 Br pz 80 0.156371 2 Br py 121 0.077483 2 Br fxxz 120 0.075394 2 Br fxxy 72 -0.069982 2 Br pz 71 -0.068096 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659218D-01 MO Center= 2.0D+00, -3.2D-07, -3.3D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307753 2 Br py 75 -0.299459 2 Br pz 77 0.253246 2 Br py 78 -0.246421 2 Br pz 80 0.165831 2 Br py 81 -0.161362 2 Br pz 120 0.078246 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068630 2 Br py 72 0.066781 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378186D-01 MO Center= -9.9D-01, 1.1D-06, 1.1D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420458 1 Pb py 12 -0.336890 1 Pb pz 11 -0.327818 1 Pb py 15 0.236341 1 Pb pz 14 0.229976 1 Pb py 21 0.092731 1 Pb pz 20 0.090232 1 Pb py 9 0.071505 1 Pb pz 75 -0.070477 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908285D-01 MO Center= -1.0D+00, 1.1D-06, 1.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369738 1 Pb py 18 -0.359769 1 Pb pz 11 -0.302180 1 Pb py 12 0.294043 1 Pb pz 20 0.184552 1 Pb py 21 -0.179589 1 Pb pz 14 0.173091 1 Pb py 15 -0.168430 1 Pb pz 74 -0.074366 2 Br py 75 0.072367 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670822D-01 MO Center= -9.8D-01, 3.3D-06, 3.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543903 1 Pb px 10 -0.425068 1 Pb px 19 0.321579 1 Pb px 13 0.248638 1 Pb px 73 0.243118 2 Br px 6 0.214808 1 Pb s 79 0.139721 2 Br px 64 -0.112751 2 Br s 76 0.100910 2 Br px 53 0.097985 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156617D-01 MO Center= -2.1D-01, -2.8D-06, -2.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665491 2 Br s 6 2.477125 1 Pb s 5 -1.605006 1 Pb s 19 -1.051811 1 Pb px 34 -0.916051 1 Pb dxx 106 -0.831443 2 Br dyy 108 -0.832171 2 Br dzz 82 -0.804741 2 Br px 65 0.789212 2 Br s 37 -0.741460 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970718D-02 MO Center= 2.1D+00, -8.3D-05, -8.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546484 1 Pb s 82 -1.142000 2 Br px 19 -1.012700 1 Pb px 5 -0.923170 1 Pb s 66 -0.850118 2 Br s 16 0.723749 1 Pb px 34 -0.659204 1 Pb dxx 37 -0.461496 1 Pb dyy 39 -0.462163 1 Pb dzz 103 0.428067 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.225096D-02 MO Center= 1.6D+00, -1.0D-06, -9.5D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882102 2 Br py 84 -0.859216 2 Br pz 80 -0.638975 2 Br py 81 0.622416 2 Br pz 17 -0.532946 1 Pb py 18 0.518966 1 Pb pz 74 -0.516323 2 Br py 75 0.503000 2 Br pz 20 0.314784 1 Pb py 21 -0.306481 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731656D-02 MO Center= 2.0D+00, 9.1D-05, 9.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978761 2 Br pz 83 0.953230 2 Br py 81 -0.672179 2 Br pz 80 -0.654625 2 Br py 75 -0.578666 2 Br pz 74 -0.563502 2 Br py 18 -0.295584 1 Pb pz 17 -0.288014 1 Pb py 126 0.286926 2 Br fyyz 128 0.288113 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767987D-02 MO Center= -1.3D-01, -1.9D-05, -1.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.506073 1 Pb px 16 -1.135915 1 Pb px 79 0.915249 2 Br px 82 -0.795245 2 Br px 65 0.732818 2 Br s 73 0.538490 2 Br px 103 -0.510846 2 Br dxx 6 -0.454639 1 Pb s 122 -0.398759 2 Br fxyy 124 -0.398831 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659068D-02 MO Center= -1.0D+00, 2.6D-07, 3.5D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239825 1 Pb py 21 -1.206753 1 Pb pz 17 -1.114000 1 Pb py 18 1.084296 1 Pb pz 83 -0.558921 2 Br py 84 0.544039 2 Br pz 35 -0.376727 1 Pb dxy 36 0.366645 1 Pb dxz 104 0.293136 2 Br dxy 105 -0.285300 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220376D-02 MO Center= -1.3D+00, 3.2D-06, 3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164607 1 Pb pz 20 1.133487 1 Pb py 18 -1.060201 1 Pb pz 17 -1.031855 1 Pb py 36 -0.483831 1 Pb dxz 35 -0.470947 1 Pb dxy 105 0.351954 2 Br dxz 104 0.342578 2 Br dxy 84 -0.325601 2 Br pz 83 -0.316867 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239602D-02 MO Center= 1.0D+00, 6.3D-06, 6.5D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638455 1 Pb dxy 36 0.621921 1 Pb dxz 104 0.604275 2 Br dxy 17 0.598532 1 Pb py 105 -0.588591 2 Br dxz 18 -0.583110 1 Pb pz 20 -0.557466 1 Pb py 21 0.543158 1 Pb pz 83 0.421873 2 Br py 84 -0.410975 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134374D-02 MO Center= 8.9D-01, 3.0D-05, 3.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755506 1 Pb pz 18 0.738250 1 Pb pz 20 -0.735821 1 Pb py 17 0.719061 1 Pb py 36 -0.587229 1 Pb dxz 35 -0.572051 1 Pb dxy 105 0.543508 2 Br dxz 104 0.529493 2 Br dxy 84 0.460503 2 Br pz 83 0.448561 2 Br py Vector 41 Occ=0.000000D+00 E=-4.104045D-05 MO Center= -5.6D-03, -1.6D-05, -1.6D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.465904 1 Pb dyz 107 0.863477 2 Br dyz 6 0.697641 1 Pb s 26 -0.344337 1 Pb dyz 5 -0.284475 1 Pb s 34 -0.206463 1 Pb dxx 32 -0.173014 1 Pb dyz 123 -0.151257 2 Br fxyz 37 -0.149520 1 Pb dyy 95 0.115542 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.343159D-04 MO Center= -4.7D-03, -6.8D-06, -7.0D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727557 1 Pb dyy 39 -0.727664 1 Pb dzz 106 0.432138 2 Br dyy 108 -0.432142 2 Br dzz 25 -0.179208 1 Pb dyy 27 0.179209 1 Pb dzz 122 -0.076508 2 Br fxyy 124 0.076505 2 Br fxzz 31 -0.075339 1 Pb dyy 33 0.075286 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.881409D-02 MO Center= 5.8D-02, 3.8D-07, 3.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.983808 1 Pb s 65 -2.194227 2 Br s 37 -1.789290 1 Pb dyy 39 -1.785910 1 Pb dzz 5 -1.436503 1 Pb s 106 0.797528 2 Br dyy 108 0.796897 2 Br dzz 100 0.574467 2 Br dyy 102 0.574542 2 Br dzz 82 -0.560443 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173843D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379420 2 Br dyz 38 -1.204911 1 Pb dyz 26 0.260909 1 Pb dyz 66 0.209910 2 Br s 95 0.181503 2 Br dyz 54 0.154739 1 Pb fxyz 89 -0.151073 2 Br dyz 79 0.128480 2 Br px 32 0.127496 1 Pb dyz 103 -0.120421 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182313D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689638 2 Br dyy 108 -0.689538 2 Br dzz 37 -0.598776 1 Pb dyy 39 0.599025 1 Pb dzz 25 0.136611 1 Pb dyy 27 -0.136622 1 Pb dzz 94 0.090783 2 Br dyy 96 -0.090777 2 Br dzz 53 0.079342 1 Pb fxyy 55 -0.079344 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.955027D-02 MO Center= 6.1D-01, -4.3D-06, -4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.110226 1 Pb s 34 -2.086944 1 Pb dxx 5 -1.641094 1 Pb s 37 -1.256625 1 Pb dyy 39 -1.256927 1 Pb dzz 16 1.162867 1 Pb px 66 1.153649 2 Br s 19 -1.113795 1 Pb px 103 -1.032842 2 Br dxx 65 0.852854 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090674D-01 MO Center= 9.2D-01, 5.9D-06, 6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.285510 1 Pb s 66 5.525379 2 Br s 5 -4.118581 1 Pb s 37 -3.367916 1 Pb dyy 39 -3.366347 1 Pb dzz 65 3.168352 2 Br s 34 -3.060425 1 Pb dxx 106 -2.371045 2 Br dyy 108 -2.372058 2 Br dzz 103 -1.730305 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347288D-01 MO Center= 4.8D-01, -1.0D-06, -1.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384902 1 Pb dxy 36 -1.354041 1 Pb dxz 104 1.108475 2 Br dxy 105 -1.083946 2 Br dxz 83 -0.504275 2 Br py 84 0.493304 2 Br pz 20 0.473707 1 Pb py 21 -0.463363 1 Pb pz 74 0.434123 2 Br py 75 -0.425032 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.348067D-01 MO Center= 6.0D-01, -6.2D-06, -6.4D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.332301 1 Pb dxz 35 1.303120 1 Pb dxy 105 1.101507 2 Br dxz 104 1.077202 2 Br dxy 84 -0.539258 2 Br pz 75 0.531688 2 Br pz 83 -0.527168 2 Br py 74 0.519432 2 Br py 21 0.500662 1 Pb pz 20 0.489474 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579251D-01 MO Center= 2.2D+00, -1.2D-05, -1.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513818 1 Pb s 34 -3.023852 1 Pb dxx 65 -2.974308 2 Br s 5 -2.628931 1 Pb s 73 2.272123 2 Br px 79 1.897209 2 Br px 103 1.871328 2 Br dxx 37 -1.813535 1 Pb dyy 39 -1.813448 1 Pb dzz 66 -1.797914 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850159D-01 MO Center= 1.9D+00, -3.7D-07, -3.9D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878839 2 Br py 81 -2.802925 2 Br pz 74 2.303818 2 Br py 75 -2.243080 2 Br pz 125 -1.580733 2 Br fyyy 127 -1.576148 2 Br fyzz 120 -1.543397 2 Br fxxy 126 1.534209 2 Br fyyz 128 1.539181 2 Br fzzz 121 1.502705 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884395D-01 MO Center= 1.8D+00, 1.2D-05, 1.2D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849002 2 Br pz 80 2.773922 2 Br py 75 2.262435 2 Br pz 74 2.202798 2 Br py 126 -1.559601 2 Br fyyz 128 -1.555403 2 Br fzzz 121 -1.523193 2 Br fxxz 125 -1.514291 2 Br fyyy 127 -1.518848 2 Br fyzz 120 -1.483043 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827538D-01 MO Center= -4.4D-02, -4.9D-06, -5.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.688762 1 Pb s 79 -5.440189 2 Br px 34 -5.096765 1 Pb dxx 5 -4.218073 1 Pb s 37 -2.800931 1 Pb dyy 39 -2.801037 1 Pb dzz 103 2.466437 2 Br dxx 73 -2.043963 2 Br px 122 1.968409 2 Br fxyy 124 1.968853 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402015D-01 MO Center= 2.5D-02, -2.4D-06, -2.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.466316 1 Pb px 65 -2.657530 2 Br s 79 2.133290 2 Br px 50 -1.698363 1 Pb fxxx 34 1.596585 1 Pb dxx 6 -1.256698 1 Pb s 5 1.013194 1 Pb s 100 0.781132 2 Br dyy 102 0.780688 2 Br dzz 122 -0.773826 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716523D-01 MO Center= -1.1D+00, 6.1D-07, 6.3D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109159 1 Pb pz 17 3.022995 1 Pb py 52 -1.588854 1 Pb fxxz 51 -1.544755 1 Pb fxxy 57 -1.259227 1 Pb fyyz 59 -1.238098 1 Pb fzzz 58 -1.226100 1 Pb fyzz 56 -1.203118 1 Pb fyyy 21 -1.012075 1 Pb pz 20 -0.984052 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772738D-01 MO Center= -1.1D+00, 8.6D-08, 9.8D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122912 1 Pb py 18 -3.036414 1 Pb pz 51 -1.653365 1 Pb fxxy 52 1.607640 1 Pb fxxz 58 -1.333315 1 Pb fyzz 57 1.300201 1 Pb fyyz 56 -1.288787 1 Pb fyyy 59 1.251897 1 Pb fzzz 20 -0.998264 1 Pb py 21 0.970589 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207203D-01 MO Center= 6.9D-01, 1.3D-06, 1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.247908 2 Br fxxy 121 -1.214335 2 Br fxxz 51 1.038421 1 Pb fxxy 104 1.017673 2 Br dxy 52 -1.010472 1 Pb fxxz 105 -0.990290 2 Br dxz 98 -0.760973 2 Br dxy 99 0.740495 2 Br dxz 74 -0.689083 2 Br py 75 0.670551 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278624D-01 MO Center= -3.1D-01, 4.3D-06, 4.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071587 1 Pb fxyz 123 -0.959887 2 Br fxyz 101 -0.948398 2 Br dyz 107 0.582767 2 Br dyz 44 0.480251 1 Pb fxyz 113 0.201482 2 Br fxyz 6 -0.190190 1 Pb s 16 -0.161645 1 Pb px 89 0.153761 2 Br dyz 79 -0.142425 2 Br px Vector 59 Occ=0.000000D+00 E= 4.297922D-01 MO Center= 7.8D-01, -2.7D-06, -2.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207587 2 Br fxxz 120 1.175094 2 Br fxxy 105 1.064394 2 Br dxz 104 1.035756 2 Br dxy 52 1.006619 1 Pb fxxz 51 0.979549 1 Pb fxxy 99 -0.821005 2 Br dxz 98 -0.798918 2 Br dxy 75 -0.587806 2 Br pz 74 -0.571983 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329822D-01 MO Center= -1.5D-01, -2.0D-06, -2.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477678 1 Pb fxyy 55 -1.477768 1 Pb fxzz 100 -0.543198 2 Br dyy 102 0.543196 2 Br dzz 122 -0.473621 2 Br fxyy 124 0.473612 2 Br fxzz 106 0.349575 2 Br dyy 108 -0.349540 2 Br dzz 43 0.235077 1 Pb fxyy 45 -0.235091 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473311D-01 MO Center= -1.0D+00, 1.2D-06, 1.3D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625535 1 Pb fyyz 58 -1.499508 1 Pb fyzz 59 -0.518190 1 Pb fzzz 56 0.475559 1 Pb fyyy 47 0.267091 1 Pb fyyz 48 -0.246640 1 Pb fyzz 126 0.084350 2 Br fyyz 49 -0.081933 1 Pb fzzz 127 -0.077487 2 Br fyzz 46 0.074924 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559088D-01 MO Center= 1.2D+00, 7.3D-06, 7.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.339075 1 Pb px 79 2.700168 2 Br px 103 -2.543388 2 Br dxx 65 -2.328197 2 Br s 34 1.631409 1 Pb dxx 97 1.615649 2 Br dxx 53 -1.596969 1 Pb fxyy 55 -1.597371 1 Pb fxzz 50 -1.293951 1 Pb fxxx 6 1.224476 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629724D-01 MO Center= -8.9D-01, -3.7D-06, -3.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512030 1 Pb fyzz 57 1.387611 1 Pb fyyz 56 -0.572545 1 Pb fyyy 59 -0.532960 1 Pb fzzz 99 0.375129 2 Br dxz 98 0.364986 2 Br dxy 105 -0.362878 2 Br dxz 104 -0.353064 2 Br dxy 48 0.249764 1 Pb fyzz 47 0.228806 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713073D-01 MO Center= 1.7D+00, 8.5D-07, 8.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090374 2 Br dyz 107 -1.752820 2 Br dyz 54 1.435416 1 Pb fxyz 123 -0.781307 2 Br fxyz 6 -0.526432 1 Pb s 65 -0.466604 2 Br s 89 -0.291252 2 Br dyz 16 0.231271 1 Pb px 44 0.228812 1 Pb fxyz 5 0.226505 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730668D-01 MO Center= 1.5D+00, -4.5D-06, -4.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012736 2 Br dyy 102 -1.012689 2 Br dzz 106 -0.856331 2 Br dyy 108 0.856363 2 Br dzz 53 0.811894 1 Pb fxyy 55 -0.811890 1 Pb fxzz 122 -0.435117 2 Br fxyy 124 0.435166 2 Br fxzz 88 -0.140459 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767690D-01 MO Center= 1.5D+00, 2.0D-06, 2.0D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494044 2 Br dxy 99 -1.453900 2 Br dxz 104 -1.331998 2 Br dxy 105 1.296208 2 Br dxz 74 -0.558736 2 Br py 75 0.543721 2 Br pz 51 0.469395 1 Pb fxxy 52 -0.456803 1 Pb fxxz 120 0.437056 2 Br fxxy 121 -0.425317 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816944D-01 MO Center= 1.3D+00, -7.7D-06, -7.9D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411668 2 Br dxz 98 1.373752 2 Br dxy 105 -1.250655 2 Br dxz 104 -1.217065 2 Br dxy 75 -0.643588 2 Br pz 74 -0.626303 2 Br py 58 -0.599608 1 Pb fyzz 57 -0.584648 1 Pb fyyz 52 0.569411 1 Pb fxxz 51 0.554100 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873483D-01 MO Center= 9.4D-01, 6.1D-07, 6.3D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.407934 2 Br s 6 6.722228 1 Pb s 73 3.541979 2 Br px 97 -2.639188 2 Br dxx 5 -2.585223 1 Pb s 16 2.529971 1 Pb px 79 2.506034 2 Br px 64 -2.348692 2 Br s 66 2.275253 2 Br s 119 -2.237956 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.363070D-01 MO Center= 2.1D+00, 2.0D-06, -6.1D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.920797 2 Br fyyz 127 -1.786279 2 Br fyzz 128 -0.631489 2 Br fzzz 125 0.586540 2 Br fyyy 116 -0.254508 2 Br fyyz 117 0.236334 2 Br fyzz 118 0.089285 2 Br fzzz 115 -0.083285 2 Br fyyy 57 -0.078317 1 Pb fyyz 58 0.073137 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.363233D-01 MO Center= 1.8D+00, -2.3D-06, 1.7D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.023169 2 Br fxyz 54 1.128328 1 Pb fxyz 113 -0.482109 2 Br fxyz 32 0.323791 1 Pb dyz 44 0.293962 1 Pb fxyz 6 -0.240245 1 Pb s 26 -0.202663 1 Pb dyz 101 0.163207 2 Br dyz 107 -0.163065 2 Br dyz 127 -0.127996 2 Br fyzz Vector 71 Occ=0.000000D+00 E= 6.363558D-01 MO Center= 2.1D+00, 4.3D-06, 3.0D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.903668 2 Br fyzz 126 1.769139 2 Br fyyz 125 -0.642265 2 Br fyyy 128 -0.597620 2 Br fzzz 123 0.272388 2 Br fxyz 117 -0.259248 2 Br fyzz 116 -0.241208 2 Br fyyz 115 0.083609 2 Br fyyy 58 -0.081509 1 Pb fyzz 118 0.077520 2 Br fzzz Vector 72 Occ=0.000000D+00 E= 6.370729D-01 MO Center= 1.8D+00, 2.4D-06, 2.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.008055 2 Br fxyy 124 -2.008038 2 Br fxzz 53 0.585163 1 Pb fxyy 55 -0.585116 1 Pb fxzz 112 -0.239793 2 Br fxyy 114 0.239810 2 Br fxzz 31 0.163377 1 Pb dyy 33 -0.163370 1 Pb dzz 43 0.152777 1 Pb fxyy 45 -0.152765 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.258614D-01 MO Center= 2.8D+00, -4.6D-05, -4.7D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.775684 2 Br s 6 15.403613 1 Pb s 64 -7.278587 2 Br s 5 -6.330060 1 Pb s 100 -5.956690 2 Br dyy 102 -5.956306 2 Br dzz 97 -5.857673 2 Br dxx 66 5.138645 2 Br s 73 -4.822828 2 Br px 103 -4.738207 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.652683D-01 MO Center= 1.4D+00, -7.0D-07, -7.2D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.053044 2 Br fxxy 74 2.988628 2 Br py 121 2.971206 2 Br fxxz 75 -2.908591 2 Br pz 71 1.560506 2 Br py 72 -1.518716 2 Br pz 125 -1.009728 2 Br fyyy 127 -1.009092 2 Br fyzz 126 0.982051 2 Br fyyz 128 0.982722 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.686342D-01 MO Center= 1.4D+00, 1.8D-05, 1.8D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.112208 2 Br pz 121 -3.089125 2 Br fxxz 74 3.028595 2 Br py 120 -3.006221 2 Br fxxy 72 1.625134 2 Br pz 71 1.581472 2 Br py 126 -1.081316 2 Br fyyz 128 -1.083366 2 Br fzzz 125 -1.054288 2 Br fyyy 127 -1.052079 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.762933D-01 MO Center= -8.3D-01, 4.3D-06, 4.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.698692 1 Pb s 5 -19.842062 1 Pb s 34 -13.211586 1 Pb dxx 37 -11.052021 1 Pb dyy 39 -11.029045 1 Pb dzz 73 3.340682 2 Br px 16 -2.774480 1 Pb px 33 -2.659885 1 Pb dzz 31 -2.622253 1 Pb dyy 28 -1.812223 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.888051D-01 MO Center= -1.1D+00, 3.7D-06, 3.8D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.959788 1 Pb s 65 -3.426157 2 Br s 5 -3.061685 1 Pb s 73 -2.185403 2 Br px 16 2.070778 1 Pb px 32 -2.059122 1 Pb dyz 37 -1.849866 1 Pb dyy 39 -1.815366 1 Pb dzz 53 -1.319239 1 Pb fxyy 55 -1.315764 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997302D-01 MO Center= -1.0D+00, -5.8D-07, -6.0D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496697 1 Pb dyy 33 -1.496738 1 Pb dzz 37 -0.926951 1 Pb dyy 39 0.927903 1 Pb dzz 25 -0.701887 1 Pb dyy 27 0.701961 1 Pb dzz 122 -0.318151 2 Br fxyy 124 0.317975 2 Br fxzz 106 0.130304 2 Br dyy 108 -0.130437 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.020506D-01 MO Center= 1.8D+00, -1.8D-07, -1.9D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.070111 2 Br py 75 -6.880976 2 Br pz 71 3.742369 2 Br py 125 -3.734607 2 Br fyyy 127 -3.730999 2 Br fyzz 72 -3.642256 2 Br pz 126 3.630913 2 Br fyyz 128 3.634808 2 Br fzzz 80 3.067149 2 Br py 81 -2.985101 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.056344D-01 MO Center= 1.8D+00, 2.4D-05, 2.4D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.975525 2 Br pz 74 6.789118 2 Br py 72 3.691385 2 Br pz 126 -3.695756 2 Br fyyz 128 -3.691837 2 Br fzzz 71 3.592740 2 Br py 125 -3.593057 2 Br fyyy 127 -3.597326 2 Br fyzz 81 3.038176 2 Br pz 80 2.956985 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194523D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.066766 1 Pb s 5 -20.375513 1 Pb s 37 -11.524453 1 Pb dyy 39 -11.552416 1 Pb dzz 34 -10.416070 1 Pb dxx 28 -3.000490 1 Pb dxx 65 -2.685726 2 Br s 31 -1.912517 1 Pb dyy 33 -1.867322 1 Pb dzz 32 1.666693 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.352517D-01 MO Center= -9.6D-01, -4.7D-07, -4.9D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.162173 1 Pb dxy 74 2.165237 2 Br py 30 -2.104521 1 Pb dxz 75 -2.107605 2 Br pz 35 -1.711926 1 Pb dxy 36 1.666296 1 Pb dxz 125 -1.238431 2 Br fyyy 127 -1.239696 2 Br fyzz 126 1.206811 2 Br fyyz 128 1.205433 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401074D-01 MO Center= -9.7D-01, 6.6D-06, 6.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.178288 2 Br pz 30 2.149140 1 Pb dxz 74 2.120143 2 Br py 29 2.091856 1 Pb dxy 36 -1.759858 1 Pb dxz 35 -1.712934 1 Pb dxy 126 -1.272064 2 Br fyyz 128 -1.272455 2 Br fzzz 125 -1.238498 2 Br fyyy 127 -1.238078 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.831137D-01 MO Center= 1.4D+00, -7.0D-06, -7.2D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.177007 1 Pb s 79 -7.613148 2 Br px 73 -7.225031 2 Br px 122 6.056825 2 Br fxyy 124 6.056610 2 Br fxzz 34 -5.129168 1 Pb dxx 5 -4.765328 1 Pb s 103 4.010066 2 Br dxx 65 -3.930216 2 Br s 70 -3.819117 2 Br px Vector 85 Occ=0.000000D+00 E= 1.035780D+00 MO Center= 4.9D-01, -1.5D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.343573 1 Pb s 5 -8.699903 1 Pb s 37 -4.677987 1 Pb dyy 39 -4.678463 1 Pb dzz 34 -4.213812 1 Pb dxx 16 3.212937 1 Pb px 53 -1.842644 1 Pb fxyy 55 -1.842880 1 Pb fxzz 103 -1.815369 2 Br dxx 65 1.709865 2 Br s Vector 86 Occ=0.000000D+00 E= 1.364796D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988233 1 Pb py 15 -3.882355 1 Pb pz 58 -3.408794 1 Pb fyzz 51 -3.389821 1 Pb fxxy 56 -3.396752 1 Pb fyyy 57 3.319301 1 Pb fyyz 52 3.299821 1 Pb fxxz 59 3.306232 1 Pb fzzz 17 2.926467 1 Pb py 18 -2.848755 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.386996D+00 MO Center= -1.1D+00, -9.2D-07, -9.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002772 1 Pb pz 14 3.896472 1 Pb py 52 -3.420980 1 Pb fxxz 57 -3.428964 1 Pb fyyz 59 -3.433778 1 Pb fzzz 51 -3.330139 1 Pb fxxy 56 -3.342731 1 Pb fyyy 58 -3.337510 1 Pb fyzz 18 2.964691 1 Pb pz 17 2.885980 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416766D+00 MO Center= -1.5D-01, -8.0D-08, -8.2D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 26.358834 2 Br s 64 -7.815671 2 Br s 100 -7.811261 2 Br dyy 102 -7.811361 2 Br dzz 97 -7.596015 2 Br dxx 13 -4.967511 1 Pb px 50 4.385790 1 Pb fxxx 53 4.371418 1 Pb fxyy 55 4.370767 1 Pb fxzz 6 4.311678 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.436120D+00 MO Center= 1.7D+00, -1.6D-06, -1.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.736716 2 Br s 6 20.020498 1 Pb s 64 -16.460902 2 Br s 97 -16.224682 2 Br dxx 100 -15.744239 2 Br dyy 102 -15.744285 2 Br dzz 103 -7.554420 2 Br dxx 106 -7.321079 2 Br dyy 108 -7.321114 2 Br dzz 66 5.940430 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760729D+00 MO Center= 1.4D+00, 3.0D-06, 3.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.509747 2 Br dxy 98 -1.487349 2 Br dxy 93 -1.469183 2 Br dxz 99 1.447386 2 Br dxz 110 -1.355293 2 Br fxxy 111 1.318877 2 Br fxxz 41 -0.832779 1 Pb fxxy 42 0.810396 1 Pb fxxz 104 0.725775 2 Br dxy 105 -0.706273 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766274D+00 MO Center= 1.5D+00, 7.6D-06, 7.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.577029 2 Br dxz 99 -1.555730 2 Br dxz 92 1.534649 2 Br dxy 98 -1.513923 2 Br dxy 111 -1.334441 2 Br fxxz 110 -1.298584 2 Br fxxy 105 0.748335 2 Br dxz 42 -0.740658 1 Pb fxxz 104 0.728226 2 Br dxy 41 -0.720762 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799864D+00 MO Center= 1.1D+00, -1.0D-05, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.820669 1 Pb s 113 -4.358953 2 Br fxyz 65 -3.945640 2 Br s 123 2.770466 2 Br fxyz 5 -2.479867 1 Pb s 44 2.220901 1 Pb fxyz 34 -1.849570 1 Pb dxx 73 1.716895 2 Br px 37 -1.689005 1 Pb dyy 39 -1.687188 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801714D+00 MO Center= 1.2D+00, -5.1D-06, -5.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.262228 2 Br fxyy 114 -2.263135 2 Br fxzz 122 -1.442956 2 Br fxyy 124 1.441952 2 Br fxzz 43 -1.056374 1 Pb fxyy 45 1.056092 1 Pb fxzz 53 0.517207 1 Pb fxyy 55 -0.516242 1 Pb fxzz 94 -0.418496 2 Br dyy 96 0.418615 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810546D+00 MO Center= 2.0D+00, 6.8D-06, 7.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.633450 1 Pb s 95 -2.627957 2 Br dyz 65 -2.534926 2 Br s 101 2.524266 2 Br dyz 5 -1.702121 1 Pb s 34 -1.258179 1 Pb dxx 73 1.239189 2 Br px 37 -1.150333 1 Pb dyy 39 -1.147256 1 Pb dzz 107 -1.006737 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.811116D+00 MO Center= 2.0D+00, 1.8D-07, 1.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.297992 2 Br dyy 96 -1.298041 2 Br dzz 100 -1.247008 2 Br dyy 102 1.245620 2 Br dzz 112 0.556542 2 Br fxyy 114 -0.556000 2 Br fxzz 43 -0.537984 1 Pb fxyy 45 0.538128 1 Pb fxzz 106 0.495882 2 Br dyy 108 -0.496389 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823037D+00 MO Center= 1.2D+00, -1.6D-05, -1.7D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.522372 1 Pb s 65 -14.658859 2 Br s 5 -9.411298 1 Pb s 73 7.055510 2 Br px 34 -6.870775 1 Pb dxx 37 -6.331457 1 Pb dyy 39 -6.332940 1 Pb dzz 100 4.911173 2 Br dyy 102 4.902170 2 Br dzz 64 4.492628 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844679D+00 MO Center= 1.5D+00, 2.2D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.296381 2 Br dxy 99 1.261524 2 Br dxz 110 1.265512 2 Br fxxy 92 1.242453 2 Br dxy 111 -1.231500 2 Br fxxz 93 -1.209046 2 Br dxz 120 -1.203650 2 Br fxxy 121 1.171300 2 Br fxxz 116 1.112779 2 Br fyyz 117 -1.085616 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848527D+00 MO Center= 1.6D+00, 1.4D-05, 1.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.041342 2 Br fyzz 116 1.860606 2 Br fyyz 127 -1.424074 2 Br fyzz 126 -1.307969 2 Br fyyz 115 -0.926840 2 Br fyyy 118 -0.873219 2 Br fzzz 48 0.621756 1 Pb fyzz 47 0.565378 1 Pb fyyz 125 0.521203 2 Br fyyy 128 0.483715 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849481D+00 MO Center= 1.8D+00, -3.2D-06, -3.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.181548 2 Br fyyz 117 -1.992059 2 Br fyzz 126 -1.509126 2 Br fyyz 127 1.386993 2 Br fyzz 118 -0.939745 2 Br fzzz 115 0.882545 2 Br fyyy 128 0.538938 2 Br fzzz 125 -0.499204 2 Br fyyy 47 0.484294 1 Pb fyyz 48 -0.441477 1 Pb fyzz Vector 100 Occ=0.000000D+00 E= 1.851450D+00 MO Center= 1.7D+00, -2.5D-06, -2.6D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.433731 2 Br fxxz 110 1.395024 2 Br fxxy 117 -1.399911 2 Br fyzz 116 -1.351421 2 Br fyyz 121 -1.302023 2 Br fxxz 120 -1.266896 2 Br fxxy 99 -1.197909 2 Br dxz 98 -1.165557 2 Br dxy 93 1.135989 2 Br dxz 92 1.105308 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871469D+00 MO Center= -6.5D-01, 7.6D-07, 7.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.783498 1 Pb fyzz 47 1.641213 1 Pb fyyz 58 -1.086610 1 Pb fyzz 57 -1.007074 1 Pb fyyz 117 -0.828045 2 Br fyzz 116 -0.756185 2 Br fyyz 46 -0.612470 1 Pb fyyy 49 -0.565545 1 Pb fzzz 127 0.561020 2 Br fyzz 126 0.512565 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873829D+00 MO Center= -7.1D-01, 5.1D-07, 5.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837537 1 Pb fyyz 48 -1.694622 1 Pb fyzz 57 -0.937027 1 Pb fyyz 116 -0.864612 2 Br fyyz 58 0.852783 1 Pb fyzz 117 0.803816 2 Br fyzz 126 0.594542 2 Br fyyz 49 -0.585201 1 Pb fzzz 127 -0.553625 2 Br fyzz 46 0.536795 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902103D+00 MO Center= -8.1D-03, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.527651 1 Pb fxyz 113 3.189701 2 Br fxyz 123 -2.362674 2 Br fxyz 54 -2.176518 1 Pb fxyz 65 1.410039 2 Br s 73 -0.958507 2 Br px 6 -0.951278 1 Pb s 70 -0.550894 2 Br px 102 -0.498800 2 Br dzz 100 -0.489368 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903447D+00 MO Center= -4.4D-02, 3.3D-06, 3.4D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.781419 1 Pb fxyy 45 -1.781408 1 Pb fxzz 112 1.595421 2 Br fxyy 114 -1.595530 2 Br fxzz 122 -1.183658 2 Br fxyy 124 1.183564 2 Br fxzz 53 -1.102240 1 Pb fxyy 55 1.102297 1 Pb fxzz 100 -0.174585 2 Br dyy 102 0.174661 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.983983D+00 MO Center= 5.3D-01, -6.2D-07, -6.4D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.462979 1 Pb s 5 -27.636634 1 Pb s 37 -20.126040 1 Pb dyy 39 -20.126106 1 Pb dzz 34 -19.434228 1 Pb dxx 65 -9.785850 2 Br s 31 -8.373121 1 Pb dyy 33 -8.373157 1 Pb dzz 28 -8.210537 1 Pb dxx 4 -8.152096 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.004719D+00 MO Center= 2.5D-01, -4.4D-07, -4.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.280714 2 Br fxxy 111 -2.219338 2 Br fxxz 74 -1.617400 2 Br py 75 1.573883 2 Br pz 41 -1.534127 1 Pb fxxy 42 1.492843 1 Pb fxxz 51 1.096641 1 Pb fxxy 52 -1.067134 1 Pb fxxz 120 -1.068844 2 Br fxxy 121 1.040076 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.021674D+00 MO Center= 6.8D-02, -3.6D-06, -3.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.179326 2 Br fxxz 110 2.120677 2 Br fxxy 75 -1.698713 2 Br pz 74 -1.652990 2 Br py 42 -1.616663 1 Pb fxxz 41 -1.573156 1 Pb fxxy 52 1.107448 1 Pb fxxz 51 1.077641 1 Pb fxxy 126 1.024032 2 Br fyyz 128 1.017763 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.024702D+00 MO Center= 6.8D-01, 1.0D-06, 1.0D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.249776 1 Pb s 5 -25.357410 1 Pb s 34 -18.945329 1 Pb dxx 37 -18.710926 1 Pb dyy 39 -18.711107 1 Pb dzz 65 -11.203065 2 Br s 28 -8.081496 1 Pb dxx 4 -7.978075 1 Pb s 31 -7.708883 1 Pb dyy 33 -7.708824 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135475D+00 MO Center= 2.1D+00, 2.6D-07, 2.7D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204062 2 Br py 75 -18.683043 2 Br pz 71 10.996184 2 Br py 72 -10.697850 2 Br pz 77 -6.402296 2 Br py 78 6.228597 2 Br pz 120 -6.158135 2 Br fxxy 125 -6.063451 2 Br fyyy 127 -6.062280 2 Br fyzz 121 5.991061 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137672D+00 MO Center= 2.1D+00, 3.9D-06, 4.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182239 2 Br pz 74 18.661809 2 Br py 72 10.984142 2 Br pz 71 10.686134 2 Br py 78 -6.396997 2 Br pz 77 -6.223442 2 Br py 121 -6.152854 2 Br fxxz 126 -6.062095 2 Br fyyz 128 -6.060656 2 Br fzzz 120 -5.985922 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.178787D+00 MO Center= 2.0D-01, 4.4D-07, 4.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.087997 1 Pb s 73 14.230794 2 Br px 70 8.171956 2 Br px 122 -6.273259 2 Br fxyy 124 -6.274053 2 Br fxzz 5 -5.405282 1 Pb s 79 5.236713 2 Br px 76 -4.976992 2 Br px 109 -4.697686 2 Br fxxx 119 -4.097799 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255092D+00 MO Center= 1.7D+00, -1.6D-06, -1.7D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.536917 2 Br px 6 -14.383005 1 Pb s 70 13.437840 2 Br px 65 12.077313 2 Br s 119 -8.556655 2 Br fxxx 76 -7.779941 2 Br px 112 -7.155930 2 Br fxyy 114 -7.156320 2 Br fxzz 122 -6.817867 2 Br fxyy 124 -6.817495 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892201D+00 MO Center= -1.1D+00, -1.0D-10, 2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050495 1 Pb py 15 -5.887832 1 Pb pz 56 -3.266609 1 Pb fyyy 58 -3.275250 1 Pb fyzz 51 -3.249715 1 Pb fxxy 57 3.187920 1 Pb fyyz 59 3.178541 1 Pb fzzz 52 3.162345 1 Pb fxxz 41 -2.501390 1 Pb fxxy 46 -2.499585 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925520D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032336 1 Pb pz 14 5.870177 1 Pb py 52 -3.243977 1 Pb fxxz 57 -3.247876 1 Pb fyyz 59 -3.257370 1 Pb fzzz 51 -3.156777 1 Pb fxxy 56 -3.170079 1 Pb fyyy 58 -3.159773 1 Pb fyzz 47 -2.506056 1 Pb fyyz 42 -2.490609 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952688D+00 MO Center= -1.0D+00, 3.9D-07, 4.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.774700 1 Pb px 50 -4.986968 1 Pb fxxx 53 -4.995966 1 Pb fxyy 55 -4.995718 1 Pb fxzz 6 -4.203296 1 Pb s 40 -3.581265 1 Pb fxxx 43 -3.596600 1 Pb fxyy 45 -3.597273 1 Pb fxzz 16 3.353045 1 Pb px 5 2.203421 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251436D+00 MO Center= 1.7D+00, 3.0D-05, 3.1D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.582938 2 Br px 70 14.752992 2 Br px 109 -9.953571 2 Br fxxx 112 -9.958757 2 Br fxyy 114 -9.958750 2 Br fxzz 122 -6.962424 2 Br fxyy 124 -6.962433 2 Br fxzz 119 -6.885302 2 Br fxxx 76 -6.405666 2 Br px 65 6.205936 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295820D+00 MO Center= 2.1D+00, -2.4D-09, -2.5D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.454892 2 Br py 75 -26.732833 2 Br pz 71 14.668344 2 Br py 72 -14.282569 2 Br pz 110 -9.940433 2 Br fxxy 115 -9.942232 2 Br fyyy 117 -9.941826 2 Br fyzz 111 9.679000 2 Br fxxz 116 9.680327 2 Br fyyz 118 9.680762 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296814D+00 MO Center= 2.1D+00, -5.7D-05, -5.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.475721 2 Br pz 74 26.753087 2 Br py 72 14.680316 2 Br pz 71 14.294211 2 Br py 111 -9.946482 2 Br fxxz 116 -9.948137 2 Br fyyz 118 -9.947900 2 Br fzzz 110 -9.684882 2 Br fxxy 115 -9.686256 2 Br fyyy 117 -9.686518 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349206D+00 MO Center= 2.4D+00, 2.7D-05, 2.8D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.532812 2 Br px 70 16.396614 2 Br px 109 -10.828067 2 Br fxxx 112 -10.851584 2 Br fxyy 114 -10.851624 2 Br fxzz 119 -8.083396 2 Br fxxx 122 -8.013323 2 Br fxyy 124 -8.013288 2 Br fxzz 76 -7.315396 2 Br px 62 -4.899614 2 Br s Vector 120 Occ=0.000000D+00 E= 4.927338D+00 MO Center= -9.6D-01, -7.2D-09, -7.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.065367 1 Pb s 4 -29.256096 1 Pb s 37 -19.694947 1 Pb dyy 39 -19.694913 1 Pb dzz 34 -19.208592 1 Pb dxx 5 -17.026339 1 Pb s 3 13.272955 1 Pb s 28 -11.317036 1 Pb dxx 31 -11.212903 1 Pb dyy 33 -11.213036 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.034054D+00 MO Center= 2.1D+00, -5.4D-08, -5.5D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.286742 2 Br s 65 41.251217 2 Br s 62 35.901324 2 Br s 64 -20.627700 2 Br s 97 -18.456950 2 Br dxx 100 -18.330644 2 Br dyy 102 -18.330641 2 Br dzz 94 -13.289975 2 Br dyy 96 -13.289979 2 Br dzz 91 -13.220365 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514178D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.406183 1 Pb s 6 -37.176884 1 Pb s 5 29.360494 1 Pb s 3 -19.045418 1 Pb s 22 -16.194646 1 Pb dxx 25 -16.180382 1 Pb dyy 27 -16.180372 1 Pb dzz 37 8.892953 1 Pb dyy 39 8.892946 1 Pb dzz 34 8.662617 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901376D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176890 1 Pb py 15 -1.145158 1 Pb pz 8 -1.031013 1 Pb py 9 1.003214 1 Pb pz 41 -0.705273 1 Pb fxxy 46 -0.704476 1 Pb fyyy 48 -0.704246 1 Pb fyzz 42 0.686257 1 Pb fxxz 47 0.685238 1 Pb fyyz 49 0.685488 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902140D+01 MO Center= -1.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178227 1 Pb pz 14 1.146459 1 Pb py 9 -1.031116 1 Pb pz 8 -1.003314 1 Pb py 42 -0.705902 1 Pb fxxz 47 -0.705250 1 Pb fyyz 49 -0.705084 1 Pb fzzz 41 -0.686869 1 Pb fxxy 46 -0.686069 1 Pb fyyy 48 -0.686249 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904031D+01 MO Center= -1.1D+00, 2.4D-09, 2.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720268 1 Pb px 7 -1.439704 1 Pb px 6 -1.387509 1 Pb s 40 -1.011798 1 Pb fxxx 43 -1.011991 1 Pb fxyy 45 -1.012000 1 Pb fxzz 10 0.927111 1 Pb px 50 -0.926027 1 Pb fxxx 53 -0.927432 1 Pb fxyy 55 -0.927426 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677136D+01 MO Center= -1.1D+00, -4.8D-09, -4.8D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.901691 1 Pb s 5 25.648126 1 Pb s 22 -14.748483 1 Pb dxx 25 -14.743531 1 Pb dyy 27 -14.743529 1 Pb dzz 6 -14.597286 1 Pb s 2 -14.152106 1 Pb s 3 -10.631867 1 Pb s 1 6.410242 1 Pb s 37 3.487842 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849853D+01 MO Center= 2.1D+00, 1.0D-10, 1.0D-10, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587943 2 Br s 85 -15.974346 2 Br dxx 88 -15.973409 2 Br dyy 90 -15.973409 2 Br dzz 61 15.314110 2 Br s 64 13.081415 2 Br s 63 5.271525 2 Br s 91 -4.103576 2 Br dxx 94 -4.109256 2 Br dyy 96 -4.109256 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323916D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.204634 1 Pb s 5 11.031206 1 Pb s 2 -7.499634 1 Pb s 22 -6.373129 1 Pb dxx 25 -6.371473 1 Pb dyy 27 -6.371472 1 Pb dzz 6 -5.121635 1 Pb s 1 4.916623 1 Pb s 3 -4.035854 1 Pb s 37 1.223116 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856363D+02 MO Center= 2.1D+00, -5.4D-12, -5.6D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025554 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359282D+01 MO Center= 2.1D+00, -5.5D-09, -5.7D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050551 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741559D+01 MO Center= 2.1D+00, -1.4D-10, -1.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741468D+01 MO Center= 2.1D+00, -1.8D-10, -1.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716979 2 Br py 69 -0.697674 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741451D+01 MO Center= 2.1D+00, 5.1D-09, 5.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716979 2 Br pz 68 0.697674 2 Br py Vector 6 Occ=1.000000D+00 E=-9.246911D+00 MO Center= 2.1D+00, -9.1D-08, -9.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943971 2 Br s 64 0.059299 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.069923D+00 MO Center= 2.1D+00, -3.3D-08, -3.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023685 2 Br px 73 0.093192 2 Br px 112 -0.034899 2 Br fxyy 114 -0.034901 2 Br fxzz 109 -0.033826 2 Br fxxx 76 0.027287 2 Br px 119 -0.025251 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.060819D+00 MO Center= 2.1D+00, -3.2D-08, -3.2D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726473 2 Br py 72 -0.706914 2 Br pz 74 0.051528 2 Br py 75 -0.050141 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060301D+00 MO Center= 2.1D+00, 4.6D-08, 4.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726418 2 Br pz 71 0.706860 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968830D+00 MO Center= -1.1D+00, 4.8D-09, 4.7D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000216 1 Pb s 2 0.961987 1 Pb s 4 -0.415553 1 Pb s 1 -0.295776 1 Pb s 6 -0.190571 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044980 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040918 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771399D+00 MO Center= -1.1D+00, -2.8D-09, -2.4D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802440 1 Pb py 12 -0.780831 1 Pb pz 8 -0.201279 1 Pb py 9 0.195859 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770828D+00 MO Center= -1.1D+00, 4.6D-09, 4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280860 1 Pb px 13 0.025490 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754379D+00 MO Center= -1.1D+00, -1.2D-08, -1.3D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803960 1 Pb pz 11 0.782311 1 Pb py 9 -0.201609 1 Pb pz 8 -0.196181 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107394D+00 MO Center= 2.1D+00, 1.1D-08, 1.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971331 2 Br dxx 88 -0.485973 2 Br dyy 90 -0.485351 2 Br dzz 91 0.064462 2 Br dxx 94 -0.045270 2 Br dyy 96 -0.045222 2 Br dzz 65 0.038961 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102227D+00 MO Center= 2.1D+00, 4.5D-09, 4.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206100 2 Br dxy 87 -1.173627 2 Br dxz 92 0.089138 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.101812D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206125 2 Br dxz 86 1.173652 2 Br dxy 93 0.089073 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090200D+00 MO Center= 2.1D+00, 2.4D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045896 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090196D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681234 2 Br dyz 95 0.126646 2 Br dyz 90 0.029536 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216684D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791486 1 Pb dxx 26 0.786301 1 Pb dyz 25 -0.406394 1 Pb dyy 27 -0.384927 1 Pb dzz 28 0.127963 1 Pb dxx 32 0.122796 1 Pb dyz 31 -0.062289 1 Pb dyy 33 -0.058936 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216227D+00 MO Center= -1.1D+00, 2.9D-08, 3.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134107 1 Pb dxy 24 -1.103567 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172792 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199457D+00 MO Center= -1.1D+00, 6.2D-08, 6.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794472 1 Pb dyy 27 -0.794472 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043380 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199093D+00 MO Center= -1.1D+00, 1.8D-07, 1.9D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138898 1 Pb dxz 23 1.108229 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194327D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244343 1 Pb dzz 25 0.206707 1 Pb dyy 32 0.203338 1 Pb dyz 6 -0.093560 1 Pb s 28 -0.058706 1 Pb dxx 33 0.046011 1 Pb dzz 31 0.040459 1 Pb dyy 3 0.026935 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004067D+00 MO Center= 2.0D+00, -3.4D-07, -3.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600805 2 Br s 65 0.305369 2 Br s 64 0.265418 2 Br s 5 0.043276 1 Pb s 22 -0.042799 1 Pb dxx 3 -0.040666 1 Pb s 62 -0.035625 2 Br s 73 -0.029872 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395591D-01 MO Center= -9.8D-01, 2.0D-06, 2.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407859 1 Pb s 3 -0.716651 1 Pb s 5 0.490631 1 Pb s 2 0.446542 1 Pb s 4 -0.320090 1 Pb s 37 -0.241614 1 Pb dyy 39 -0.241580 1 Pb dzz 34 -0.229174 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095300 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482935D-01 MO Center= 2.0D+00, -2.7D-07, -2.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285130 2 Br py 75 -0.277454 2 Br pz 77 0.251376 2 Br py 78 -0.244609 2 Br pz 80 0.177654 2 Br py 81 -0.172871 2 Br pz 71 -0.077060 2 Br py 72 0.074985 2 Br pz 120 0.075359 2 Br fxxy 121 -0.073330 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466452D-01 MO Center= 2.0D+00, 1.3D-06, 1.3D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295697 2 Br pz 74 0.287736 2 Br py 78 0.249186 2 Br pz 77 0.242478 2 Br py 81 0.178826 2 Br pz 80 0.174012 2 Br py 72 -0.071741 2 Br pz 121 0.070201 2 Br fxxz 71 -0.069810 2 Br py 120 0.068311 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781725D-01 MO Center= 1.3D+00, 6.8D-07, 7.0D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315715 1 Pb px 76 -0.291418 2 Br px 6 -0.275469 1 Pb s 79 -0.215993 2 Br px 10 -0.201064 1 Pb px 73 -0.198351 2 Br px 70 0.148054 2 Br px 119 -0.117031 2 Br fxxx 13 0.114202 1 Pb px 3 0.103629 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912956D-01 MO Center= -1.0D+00, 1.4D-06, 1.5D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485422 1 Pb py 18 -0.472348 1 Pb pz 11 -0.287030 1 Pb py 12 0.279301 1 Pb pz 20 0.182703 1 Pb py 21 -0.177783 1 Pb pz 14 0.164994 1 Pb py 15 -0.160550 1 Pb pz 8 0.060609 1 Pb py 74 -0.059512 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726228D-01 MO Center= -1.1D+00, 5.6D-06, 5.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647140 1 Pb pz 17 0.629714 1 Pb py 12 -0.268172 1 Pb pz 11 -0.260951 1 Pb py 21 0.199584 1 Pb pz 20 0.194209 1 Pb py 15 0.184628 1 Pb pz 14 0.179657 1 Pb py 57 -0.165080 1 Pb fyyz 58 -0.163450 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464372D-01 MO Center= -5.3D-01, -8.8D-06, -9.1D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929495 1 Pb s 16 0.677528 1 Pb px 10 -0.357694 1 Pb px 19 0.340970 1 Pb px 79 0.303241 2 Br px 65 -0.262014 2 Br s 34 -0.246892 1 Pb dxx 37 -0.206964 1 Pb dyy 39 -0.207547 1 Pb dzz 13 0.199708 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357575D-01 MO Center= -1.2D-01, 3.0D-05, 3.1D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.881761 1 Pb s 66 -3.046716 2 Br s 5 -1.123404 1 Pb s 39 -1.099245 1 Pb dzz 37 -1.090374 1 Pb dyy 82 0.806805 2 Br px 34 -0.796460 1 Pb dxx 106 0.734267 2 Br dyy 108 0.733611 2 Br dzz 103 0.594941 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770765D-02 MO Center= 3.1D+00, 1.4D-04, 1.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759357 1 Pb s 66 1.462470 2 Br s 82 0.923892 2 Br px 5 -0.707322 1 Pb s 73 -0.671474 2 Br px 79 -0.638767 2 Br px 39 -0.631110 1 Pb dzz 37 -0.622649 1 Pb dyy 119 0.329542 2 Br fxxx 38 -0.310090 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.304095D-02 MO Center= 1.7D+00, 7.0D-06, 7.2D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920046 2 Br py 84 -0.895617 2 Br pz 80 -0.639404 2 Br py 81 0.622405 2 Br pz 74 -0.501048 2 Br py 75 0.487698 2 Br pz 17 -0.328654 1 Pb py 18 0.319867 1 Pb pz 125 0.255813 2 Br fyyy 127 0.256224 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288558D-02 MO Center= 1.6D+00, -1.5D-04, -1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.918527 2 Br pz 83 0.894136 2 Br py 81 -0.582193 2 Br pz 80 -0.566754 2 Br py 36 0.454930 1 Pb dxz 35 0.442773 1 Pb dxy 75 -0.377799 2 Br pz 74 -0.367813 2 Br py 126 0.200636 2 Br fyyz 128 0.201481 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504308D-02 MO Center= -1.7D+00, -3.1D-05, -3.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674360 1 Pb px 16 -0.892602 1 Pb px 103 -0.675754 2 Br dxx 79 0.606871 2 Br px 6 0.596209 1 Pb s 10 0.252909 1 Pb px 73 0.253115 2 Br px 66 0.239648 2 Br s 122 -0.237913 2 Br fxyy 124 -0.238068 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683854D-02 MO Center= -1.3D+00, -2.2D-05, -2.2D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018627 1 Pb py 21 -0.991210 1 Pb pz 17 -0.821062 1 Pb py 18 0.798963 1 Pb pz 35 -0.621877 1 Pb dxy 36 0.605141 1 Pb dxz 104 0.344065 2 Br dxy 105 -0.334805 2 Br dxz 83 -0.268057 2 Br py 84 0.260837 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910033D-02 MO Center= -7.4D-01, -3.8D-06, -3.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793404 1 Pb dxz 35 0.772049 1 Pb dxy 21 -0.680989 1 Pb pz 20 -0.662666 1 Pb py 18 0.508683 1 Pb pz 17 0.494996 1 Pb py 105 -0.414029 2 Br dxz 104 -0.402885 2 Br dxy 81 0.266596 2 Br pz 80 0.259420 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805163D-02 MO Center= -6.9D-01, 2.3D-05, 2.3D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925860 1 Pb dyy 39 -0.925778 1 Pb dzz 106 0.236146 2 Br dyy 108 -0.236134 2 Br dzz 31 -0.201010 1 Pb dyy 33 0.201011 1 Pb dzz 25 -0.145015 1 Pb dyy 27 0.145017 1 Pb dzz 38 0.050643 1 Pb dyz 122 -0.035258 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572039D-02 MO Center= -3.8D-01, 2.4D-05, 2.5D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726818 1 Pb dyz 6 -1.283273 1 Pb s 5 0.831341 1 Pb s 66 -0.692215 2 Br s 39 0.603747 1 Pb dzz 82 0.576700 2 Br px 37 0.556504 1 Pb dyy 107 0.454505 2 Br dyz 32 -0.365950 1 Pb dyz 34 0.344903 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265188D-02 MO Center= 9.0D-01, -1.3D-05, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800242 1 Pb py 21 0.778697 1 Pb pz 17 0.730512 1 Pb py 18 -0.710846 1 Pb pz 35 -0.653355 1 Pb dxy 36 0.635764 1 Pb dxz 83 0.566562 2 Br py 84 -0.551306 2 Br pz 104 0.504684 2 Br dxy 105 -0.491096 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.598346D-03 MO Center= 4.0D-01, 2.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015036 1 Pb pz 20 0.987707 1 Pb py 18 -0.838847 1 Pb pz 17 -0.816260 1 Pb py 84 -0.595351 2 Br pz 83 -0.579323 2 Br py 36 0.515119 1 Pb dxz 35 0.501250 1 Pb dxy 105 -0.364995 2 Br dxz 104 -0.355167 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904962D-02 MO Center= 2.7D-01, -5.7D-06, -5.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.365262 1 Pb s 65 -2.166306 2 Br s 37 -1.930924 1 Pb dyy 39 -1.923147 1 Pb dzz 5 -1.834557 1 Pb s 82 -0.799054 2 Br px 16 0.685720 1 Pb px 100 0.484115 2 Br dyy 102 0.484100 2 Br dzz 64 0.463118 2 Br s Vector 44 Occ=0.000000D+00 E= 4.984801D-02 MO Center= 1.7D+00, 3.6D-06, 3.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792086 2 Br dyy 108 -0.792107 2 Br dzz 37 -0.419908 1 Pb dyy 39 0.419933 1 Pb dzz 94 0.099084 2 Br dyy 96 -0.099087 2 Br dzz 53 0.086442 1 Pb fxyy 55 -0.086442 1 Pb fxzz 88 -0.081643 2 Br dyy 90 0.081643 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.142714D-02 MO Center= 1.5D+00, 3.8D-06, 3.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532485 2 Br dyz 38 -0.890980 1 Pb dyz 65 0.549776 2 Br s 6 -0.435943 1 Pb s 66 0.321294 2 Br s 106 -0.232057 2 Br dyy 37 0.217351 1 Pb dyy 39 0.192984 1 Pb dzz 95 0.191576 2 Br dyz 108 -0.190140 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.239648D-02 MO Center= 1.5D+00, -5.7D-05, -5.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.172412 1 Pb s 66 2.088134 2 Br s 65 1.883923 2 Br s 103 -1.779369 2 Br dxx 34 -1.571471 1 Pb dxx 5 -1.333694 1 Pb s 16 1.247819 1 Pb px 19 -1.095784 1 Pb px 37 -0.969442 1 Pb dyy 39 -0.967138 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135621D-01 MO Center= 1.1D+00, -2.0D-04, -2.0D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687217 1 Pb s 66 5.584848 2 Br s 5 -3.648423 1 Pb s 65 3.293539 2 Br s 37 -2.915278 1 Pb dyy 39 -2.912845 1 Pb dzz 34 -2.700662 1 Pb dxx 106 -2.466742 2 Br dyy 108 -2.468350 2 Br dzz 103 -1.598378 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137636D-01 MO Center= 8.5D-01, 1.5D-04, 1.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.406084 1 Pb dxz 35 1.368232 1 Pb dxy 105 1.351003 2 Br dxz 104 1.314634 2 Br dxy 84 -0.473974 2 Br pz 83 -0.461214 2 Br py 21 0.441108 1 Pb pz 20 0.429232 1 Pb py 30 -0.276735 1 Pb dxz 29 -0.269285 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200532D-01 MO Center= 7.6D-01, -3.4D-06, -3.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.375092 1 Pb dxy 36 -1.338074 1 Pb dxz 104 1.295518 2 Br dxy 105 -1.260642 2 Br dxz 83 -0.506399 2 Br py 20 0.491915 1 Pb py 84 0.492766 2 Br pz 21 -0.478674 1 Pb pz 74 0.333034 2 Br py 75 -0.324069 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432864D-01 MO Center= 1.4D+00, 4.1D-05, 4.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142922 1 Pb s 34 -4.186578 1 Pb dxx 5 -3.801877 1 Pb s 37 -2.587824 1 Pb dyy 39 -2.586005 1 Pb dzz 65 -2.027773 2 Br s 103 1.889517 2 Br dxx 73 1.670257 2 Br px 66 -1.333809 2 Br s 82 -1.190205 2 Br px Vector 51 Occ=0.000000D+00 E= 1.814975D-01 MO Center= 1.9D+00, 1.7D-06, 1.7D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880082 2 Br py 81 -2.802440 2 Br pz 74 2.258254 2 Br py 75 -2.197374 2 Br pz 125 -1.576701 2 Br fyyy 127 -1.574652 2 Br fyzz 126 1.532030 2 Br fyyz 128 1.534254 2 Br fzzz 120 -1.514427 2 Br fxxy 121 1.473601 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823702D-01 MO Center= 2.0D+00, 3.1D-05, 3.2D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912305 2 Br pz 80 2.833798 2 Br py 75 2.304262 2 Br pz 74 2.242148 2 Br py 126 -1.602182 2 Br fyyz 128 -1.599846 2 Br fzzz 125 -1.556654 2 Br fyyy 127 -1.559190 2 Br fyzz 121 -1.538746 2 Br fxxz 120 -1.497267 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723835D-01 MO Center= 2.3D-01, -8.8D-06, -9.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194460 1 Pb s 79 -5.768576 2 Br px 34 -4.828859 1 Pb dxx 5 -4.159393 1 Pb s 37 -2.688562 1 Pb dyy 39 -2.687437 1 Pb dzz 73 -2.681003 2 Br px 103 2.406030 2 Br dxx 119 2.344901 2 Br fxxx 122 2.276870 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174703D-01 MO Center= -1.1D+00, -9.6D-07, -9.8D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377662 1 Pb pz 17 3.286760 1 Pb py 52 -1.752431 1 Pb fxxz 51 -1.705268 1 Pb fxxy 59 -1.575829 1 Pb fzzz 56 -1.536906 1 Pb fyyy 57 -1.451678 1 Pb fyyz 58 -1.402153 1 Pb fyzz 21 -1.219783 1 Pb pz 20 -1.186955 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227361D-01 MO Center= -2.5D-01, 4.2D-06, 4.3D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.179026 1 Pb px 79 3.416089 2 Br px 6 -3.253480 1 Pb s 65 -3.224068 2 Br s 34 2.887660 1 Pb dxx 50 -2.014083 1 Pb fxxx 5 1.940313 1 Pb s 53 -1.164841 1 Pb fxyy 55 -1.167727 1 Pb fxzz 122 -1.042529 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490317D-01 MO Center= -1.1D+00, -7.8D-08, -7.7D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269596 1 Pb py 18 -3.181602 1 Pb pz 51 -1.688509 1 Pb fxxy 52 1.643067 1 Pb fxxz 58 -1.564082 1 Pb fyzz 57 1.536228 1 Pb fyyz 56 -1.395082 1 Pb fyyy 59 1.352789 1 Pb fzzz 20 -1.109837 1 Pb py 21 1.079969 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208780D-01 MO Center= 6.2D-01, 1.0D-06, 1.0D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314520 2 Br fxxy 121 -1.279120 2 Br fxxz 51 1.081712 1 Pb fxxy 52 -1.052581 1 Pb fxxz 104 0.953346 2 Br dxy 105 -0.927672 2 Br dxz 74 -0.827168 2 Br py 75 0.804890 2 Br pz 98 -0.778871 2 Br dxy 99 0.757895 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292422D-01 MO Center= 8.8D-01, 4.5D-05, 4.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303127 2 Br fxxz 120 1.268033 2 Br fxxy 105 1.078913 2 Br dxz 104 1.049857 2 Br dxy 52 0.982557 1 Pb fxxz 99 -0.962189 2 Br dxz 51 0.956096 1 Pb fxxy 98 -0.936276 2 Br dxy 75 -0.822690 2 Br pz 74 -0.800537 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386731D-01 MO Center= 1.3D-01, -1.8D-05, -1.9D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.852260 1 Pb px 54 2.541899 1 Pb fxyz 79 1.592447 2 Br px 103 -1.274334 2 Br dxx 53 -1.114995 1 Pb fxyy 65 -1.094174 2 Br s 55 -1.045559 1 Pb fxzz 34 0.950529 1 Pb dxx 101 -0.910869 2 Br dyz 123 -0.835771 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437074D-01 MO Center= 1.2D-02, -2.0D-06, -2.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426588 1 Pb fxyy 55 -1.426633 1 Pb fxzz 100 -0.603074 2 Br dyy 102 0.603079 2 Br dzz 122 -0.481794 2 Br fxyy 124 0.481783 2 Br fxzz 106 0.396017 2 Br dyy 108 -0.396001 2 Br dzz 43 0.217628 1 Pb fxyy 45 -0.217635 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546881D-01 MO Center= 8.7D-01, -1.5D-05, -1.6D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.006324 1 Pb px 6 3.090887 1 Pb s 79 2.043063 2 Br px 103 -1.840280 2 Br dxx 55 -1.537839 1 Pb fxzz 53 -1.503644 1 Pb fxyy 65 -1.350556 2 Br s 5 -1.268825 1 Pb s 54 -1.253311 1 Pb fxyz 97 1.257601 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730686D-01 MO Center= -8.1D-01, -2.3D-06, -2.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475733 1 Pb fyyz 58 -1.351101 1 Pb fyzz 59 -0.586244 1 Pb fzzz 56 0.547364 1 Pb fyyy 98 0.468246 2 Br dxy 99 -0.455404 2 Br dxz 104 -0.414739 2 Br dxy 105 0.403367 2 Br dxz 47 0.227005 1 Pb fyyz 48 -0.207303 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731619D-01 MO Center= -8.9D-01, -1.7D-06, -1.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630840 1 Pb fyzz 57 1.508048 1 Pb fyyz 56 -0.463104 1 Pb fyyy 59 -0.419886 1 Pb fzzz 99 0.378351 2 Br dxz 98 0.367875 2 Br dxy 105 -0.331381 2 Br dxz 104 -0.322203 2 Br dxy 48 0.260797 1 Pb fyzz 47 0.241642 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796719D-01 MO Center= 1.4D+00, 3.7D-06, 3.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984937 2 Br dyy 102 -0.984923 2 Br dzz 53 0.885598 1 Pb fxyy 55 -0.885763 1 Pb fxzz 106 -0.824724 2 Br dyy 108 0.824828 2 Br dzz 122 -0.493407 2 Br fxyy 124 0.493415 2 Br fxzz 43 0.137825 1 Pb fxyy 45 -0.137853 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802271D-01 MO Center= 1.4D+00, 1.5D-06, 1.5D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931774 2 Br dyz 54 1.793370 1 Pb fxyz 107 -1.621087 2 Br dyz 123 -0.998599 2 Br fxyz 6 -0.552841 1 Pb s 16 -0.462280 1 Pb px 65 0.301025 2 Br s 44 0.277859 1 Pb fxyz 89 -0.263957 2 Br dyz 97 -0.258548 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880202D-01 MO Center= 1.3D+00, -1.2D-06, -1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446695 2 Br dxy 99 -1.407740 2 Br dxz 104 -1.190995 2 Br dxy 105 1.158924 2 Br dxz 56 -0.488029 1 Pb fyyy 59 0.488997 1 Pb fzzz 74 -0.457363 2 Br py 51 0.453331 1 Pb fxxy 75 0.445049 2 Br pz 52 -0.441124 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938649D-01 MO Center= 1.2D+00, 9.4D-07, 9.6D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.364926 2 Br dxz 98 1.328173 2 Br dxy 105 -1.106003 2 Br dxz 104 -1.076222 2 Br dxy 58 -0.706487 1 Pb fyzz 57 -0.692353 1 Pb fyyz 121 0.608763 2 Br fxxz 120 0.592370 2 Br fxxy 52 0.571743 1 Pb fxxz 51 0.556348 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.964234D-01 MO Center= 1.3D+00, -2.0D-05, -2.0D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.459302 2 Br s 73 3.956005 2 Br px 6 2.795354 1 Pb s 97 -2.640528 2 Br dxx 119 -2.358962 2 Br fxxx 70 2.076187 2 Br px 64 -2.038296 2 Br s 66 2.021883 2 Br s 79 1.835202 2 Br px 106 -1.772902 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.356187D-01 MO Center= 2.1D+00, 2.6D-06, 2.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881541 2 Br fyzz 126 1.860417 2 Br fyyz 125 0.604508 2 Br fyyy 128 -0.596034 2 Br fzzz 117 0.251256 2 Br fyzz 116 -0.247649 2 Br fyyz 115 -0.094637 2 Br fyyy 118 0.094125 2 Br fzzz 58 0.080091 1 Pb fyzz 57 -0.078746 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.356197D-01 MO Center= 2.1D+00, 2.5D-06, 2.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.848951 2 Br fyyz 127 1.825581 2 Br fyzz 128 -0.637094 2 Br fzzz 125 -0.630864 2 Br fyyy 116 -0.266882 2 Br fyyz 117 -0.264353 2 Br fyzz 57 -0.089278 1 Pb fyyz 58 -0.088580 1 Pb fyzz 118 0.079009 2 Br fzzz 115 0.077420 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.388633D-01 MO Center= 1.8D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.021883 2 Br fxyy 124 -2.021436 2 Br fxzz 53 0.620579 1 Pb fxyy 55 -0.620051 1 Pb fxzz 112 -0.265626 2 Br fxyy 114 0.266337 2 Br fxzz 43 0.154797 1 Pb fxyy 45 -0.154638 1 Pb fxzz 123 0.128062 2 Br fxyz 31 0.126977 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.389495D-01 MO Center= 1.8D+00, 2.5D-06, 2.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.032119 2 Br fxyz 6 -1.388084 1 Pb s 54 1.238561 1 Pb fxyz 5 0.630034 1 Pb s 65 -0.562629 2 Br s 113 -0.530152 2 Br fxyz 34 0.424263 1 Pb dxx 39 0.353502 1 Pb dzz 37 0.351386 1 Pb dyy 44 0.307925 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.217814D-01 MO Center= -3.5D-01, 4.6D-06, 4.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.229820 1 Pb s 5 -28.146381 1 Pb s 34 -16.617430 1 Pb dxx 37 -16.135985 1 Pb dyy 39 -16.137982 1 Pb dzz 65 13.236248 2 Br s 64 -3.940738 2 Br s 28 -3.687376 1 Pb dxx 31 -3.620356 1 Pb dyy 33 -3.615078 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.543178D-01 MO Center= 2.2D+00, -1.7D-04, -1.7D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.349689 1 Pb s 65 -19.884297 2 Br s 5 -11.218055 1 Pb s 34 -7.033766 1 Pb dxx 64 6.176660 2 Br s 37 -5.986522 1 Pb dyy 39 -5.988377 1 Pb dzz 73 5.005245 2 Br px 97 5.008072 2 Br dxx 100 4.977668 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.668882D-01 MO Center= 1.3D+00, 3.0D-06, 2.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.161518 2 Br py 120 -3.139322 2 Br fxxy 75 -3.074297 2 Br pz 121 3.052897 2 Br fxxz 71 1.662218 2 Br py 72 -1.616358 2 Br pz 125 -1.059925 2 Br fyyy 127 -1.060685 2 Br fyzz 126 1.031451 2 Br fyyz 128 1.030614 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.669972D-01 MO Center= 1.0D+00, 2.5D-04, 2.6D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.515772 2 Br pz 74 3.419242 2 Br py 121 -3.192630 2 Br fxxz 120 -3.104807 2 Br fxxy 72 1.852431 2 Br pz 71 1.801572 2 Br py 126 -1.253546 2 Br fyyz 128 -1.253488 2 Br fzzz 125 -1.219109 2 Br fyyy 127 -1.219183 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.729070D-01 MO Center= -1.2D+00, -2.4D-05, -2.5D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.748524 1 Pb s 65 -6.121106 2 Br s 5 -4.826127 1 Pb s 73 -2.926083 2 Br px 37 -2.863104 1 Pb dyy 39 -2.855516 1 Pb dzz 16 2.794264 1 Pb px 53 -1.892647 1 Pb fxyy 55 -1.894689 1 Pb fxzz 28 -1.647033 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832152D-01 MO Center= -1.1D+00, -5.6D-06, -5.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489105 1 Pb dyy 33 -1.489081 1 Pb dzz 37 -0.845294 1 Pb dyy 39 0.845410 1 Pb dzz 25 -0.709443 1 Pb dyy 27 0.709442 1 Pb dzz 122 -0.271048 2 Br fxyy 124 0.271054 2 Br fxzz 106 0.123943 2 Br dyy 108 -0.123954 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.871737D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.909505 1 Pb s 32 -2.937247 1 Pb dyz 5 -2.048266 1 Pb s 34 -1.707509 1 Pb dxx 38 1.679765 1 Pb dyz 26 1.395639 1 Pb dyz 37 -1.253837 1 Pb dyy 39 -1.207987 1 Pb dzz 73 0.725289 2 Br px 65 0.644509 2 Br s Vector 80 Occ=0.000000D+00 E= 8.052811D-01 MO Center= 1.2D+00, 1.1D-06, 1.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.980549 2 Br py 75 -5.814653 2 Br pz 125 -3.187521 2 Br fyyy 71 3.168601 2 Br py 127 -3.178280 2 Br fyzz 128 3.099309 2 Br fzzz 72 -3.080705 2 Br pz 126 3.089285 2 Br fyyz 80 2.559572 2 Br py 81 -2.488531 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.054152D-01 MO Center= 1.4D+00, -3.7D-05, -3.8D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934098 2 Br pz 74 5.769404 2 Br py 126 -3.229768 2 Br fyyz 128 -3.221220 2 Br fzzz 72 3.145435 2 Br pz 125 -3.131624 2 Br fyyy 127 -3.140923 2 Br fyzz 71 3.058138 2 Br py 81 2.589562 2 Br pz 80 2.517732 2 Br py Vector 82 Occ=0.000000D+00 E= 8.282752D-01 MO Center= -2.3D-01, -4.2D-07, -4.3D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.281621 2 Br py 75 -4.166086 2 Br pz 125 -2.305206 2 Br fyyy 127 -2.301630 2 Br fyzz 71 2.255152 2 Br py 126 2.239232 2 Br fyyz 128 2.243106 2 Br fzzz 72 -2.194300 2 Br pz 80 2.062748 2 Br py 81 -2.007090 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.303618D-01 MO Center= -2.6D-01, 9.1D-06, 9.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.114212 2 Br pz 74 4.003195 2 Br py 72 2.164213 2 Br pz 126 -2.161920 2 Br fyyz 128 -2.159012 2 Br fzzz 71 2.105814 2 Br py 125 -2.100665 2 Br fyyy 127 -2.103830 2 Br fyzz 121 -2.000055 2 Br fxxz 81 1.949212 2 Br pz Vector 84 Occ=0.000000D+00 E= 8.912037D-01 MO Center= 1.6D+00, -1.2D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.111277 2 Br px 79 7.626838 2 Br px 122 -6.437393 2 Br fxyy 124 -6.438131 2 Br fxzz 6 -5.722548 1 Pb s 70 4.301062 2 Br px 34 4.118068 1 Pb dxx 119 -3.939981 2 Br fxxx 103 -3.748437 2 Br dxx 16 3.385070 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.033817D+00 MO Center= 4.2D-01, -7.2D-06, -7.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.689415 1 Pb s 5 -8.227405 1 Pb s 37 -4.494776 1 Pb dyy 39 -4.494963 1 Pb dzz 34 -4.178513 1 Pb dxx 16 3.065086 1 Pb px 73 -2.343626 2 Br px 53 -1.926040 1 Pb fxyy 55 -1.926558 1 Pb fxzz 119 1.819299 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320778D+00 MO Center= -1.1D+00, -3.0D-06, -3.1D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095933 1 Pb pz 14 3.985794 1 Pb py 52 -3.379186 1 Pb fxxz 59 -3.371277 1 Pb fzzz 57 -3.347142 1 Pb fyyz 51 -3.288321 1 Pb fxxy 56 -3.281303 1 Pb fyyy 58 -3.255107 1 Pb fyzz 18 2.794890 1 Pb pz 17 2.719738 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328889D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035927 1 Pb py 15 -3.927406 1 Pb pz 58 -3.400468 1 Pb fyzz 51 -3.378279 1 Pb fxxy 56 -3.379427 1 Pb fyyy 57 3.310804 1 Pb fyyz 52 3.287440 1 Pb fxxz 59 3.287966 1 Pb fzzz 17 2.871486 1 Pb py 18 -2.794273 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389408D+00 MO Center= 6.6D-02, -4.6D-06, -4.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 30.396483 2 Br s 64 -9.038753 2 Br s 100 -8.988422 2 Br dyy 102 -8.988351 2 Br dzz 97 -8.844259 2 Br dxx 6 7.319152 1 Pb s 13 -4.844340 1 Pb px 50 4.150824 1 Pb fxxx 53 4.091772 1 Pb fxyy 55 4.090918 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415141D+00 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.865650 2 Br s 6 17.669068 1 Pb s 64 -15.950932 2 Br s 97 -15.622006 2 Br dxx 100 -15.262712 2 Br dyy 102 -15.262715 2 Br dzz 103 -7.399067 2 Br dxx 106 -7.072456 2 Br dyy 108 -7.072451 2 Br dzz 66 5.799696 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795741D+00 MO Center= 9.1D-01, 3.5D-06, 3.6D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.315077 2 Br fxxy 111 -1.279668 2 Br fxxz 41 1.140353 1 Pb fxxy 92 -1.129818 2 Br dxy 42 -1.109647 1 Pb fxxz 93 1.099397 2 Br dxz 98 1.090446 2 Br dxy 99 -1.061085 2 Br dxz 120 -0.854110 2 Br fxxy 121 0.831111 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801808D+00 MO Center= 1.0D+00, 7.7D-06, 7.9D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.320082 2 Br fxxz 110 1.284535 2 Br fxxy 93 -1.202756 2 Br dxz 92 -1.170369 2 Br dxy 99 1.160400 2 Br dxz 98 1.129154 2 Br dxy 42 1.081029 1 Pb fxxz 41 1.051921 1 Pb fxxy 121 -0.846461 2 Br fxxz 120 -0.823669 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806561D+00 MO Center= 6.7D-01, 1.7D-07, 1.8D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.883458 1 Pb s 113 -4.064350 2 Br fxyz 44 2.811280 1 Pb fxyz 5 -2.707223 1 Pb s 65 -2.656980 2 Br s 123 2.517183 2 Br fxyz 34 -2.031850 1 Pb dxx 37 -1.934146 1 Pb dyy 39 -1.932370 1 Pb dzz 54 -1.431076 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807385D+00 MO Center= 7.0D-01, -1.8D-06, -1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.071628 2 Br fxyy 114 -2.072017 2 Br fxzz 43 -1.405499 1 Pb fxyy 45 1.405344 1 Pb fxzz 122 -1.285105 2 Br fxyy 124 1.284714 2 Br fxzz 53 0.714792 1 Pb fxyy 55 -0.714410 1 Pb fxzz 113 0.110523 2 Br fxyz 100 0.099347 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819250D+00 MO Center= 2.0D+00, -7.5D-06, -7.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.357151 2 Br dyy 96 -1.358095 2 Br dzz 100 -1.304896 2 Br dyy 102 1.294211 2 Br dzz 108 -0.522608 2 Br dzz 106 0.517827 2 Br dyy 88 -0.395934 2 Br dyy 90 0.395774 2 Br dzz 43 -0.287037 1 Pb fxyy 45 0.288415 1 Pb fxzz Vector 95 Occ=0.000000D+00 E= 1.819254D+00 MO Center= 2.0D+00, -8.1D-06, -8.4D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.714033 2 Br dyz 6 2.615406 1 Pb s 101 2.598340 2 Br dyz 107 -1.040695 2 Br dyz 65 -0.904665 2 Br s 5 -0.883469 1 Pb s 89 0.791328 2 Br dyz 34 -0.661965 1 Pb dxx 37 -0.642029 1 Pb dyy 39 -0.637625 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844574D+00 MO Center= 6.5D-01, -6.0D-06, -6.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.647628 1 Pb s 5 -18.177933 1 Pb s 65 -16.491647 2 Br s 34 -13.461086 1 Pb dxx 37 -12.912843 1 Pb dyy 39 -12.913878 1 Pb dzz 73 6.642463 2 Br px 100 5.333528 2 Br dyy 102 5.329975 2 Br dzz 4 -5.271754 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848880D+00 MO Center= -2.4D-01, 3.9D-07, 4.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.642922 1 Pb fyzz 47 1.505957 1 Pb fyyz 117 1.284315 2 Br fyzz 116 1.179698 2 Br fyyz 58 -0.973112 1 Pb fyzz 57 -0.898764 1 Pb fyyz 127 -0.836523 2 Br fyzz 126 -0.769408 2 Br fyyz 46 -0.572291 1 Pb fyyy 49 -0.527426 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848897D+00 MO Center= -2.4D-01, 2.0D-07, 2.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.680965 1 Pb fyyz 48 -1.545239 1 Pb fyzz 116 1.272837 2 Br fyyz 117 -1.167729 2 Br fyzz 57 -0.871304 1 Pb fyyz 126 -0.808720 2 Br fyyz 58 0.793793 1 Pb fyzz 127 0.740639 2 Br fyzz 49 -0.533588 1 Pb fzzz 46 0.487519 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865230D+00 MO Center= 1.3D+00, 2.0D-06, 2.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.187501 2 Br fyzz 116 2.043322 2 Br fyyz 127 -1.416366 2 Br fyzz 126 -1.321103 2 Br fyyz 48 -0.950655 1 Pb fyzz 47 -0.886217 1 Pb fyyz 115 -0.709681 2 Br fyyy 118 -0.661482 2 Br fzzz 58 0.578551 1 Pb fyzz 57 0.541872 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865236D+00 MO Center= 1.3D+00, 1.9D-06, 1.9D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.154957 2 Br fyyz 117 -2.010426 2 Br fyzz 126 -1.450063 2 Br fyyz 127 1.355332 2 Br fyzz 47 -0.985715 1 Pb fyyz 48 0.921749 1 Pb fyzz 118 -0.740908 2 Br fzzz 115 0.693170 2 Br fyyy 57 0.532616 1 Pb fyyz 58 -0.495283 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877642D+00 MO Center= 1.8D+00, 9.0D-07, 9.2D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.646066 2 Br dxy 92 1.622837 2 Br dxy 99 1.601779 2 Br dxz 93 -1.579175 2 Br dxz 74 1.343476 2 Br py 75 -1.307333 2 Br pz 120 -1.205999 2 Br fxxy 121 1.173554 2 Br fxxz 104 0.800720 2 Br dxy 110 0.796115 2 Br fxxy Vector 102 Occ=0.000000D+00 E= 1.880514D+00 MO Center= 1.8D+00, 8.7D-06, 8.9D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.596416 2 Br dxz 93 1.568867 2 Br dxz 98 -1.553462 2 Br dxy 92 1.526653 2 Br dxy 75 1.260572 2 Br pz 121 -1.262151 2 Br fxxz 74 1.226651 2 Br py 120 -1.228189 2 Br fxxy 111 0.936453 2 Br fxxz 110 0.911254 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.897856D+00 MO Center= 4.1D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.912052 2 Br fxyy 114 -1.911738 2 Br fxzz 43 1.589417 1 Pb fxyy 45 -1.589414 1 Pb fxzz 122 -1.368805 2 Br fxyy 124 1.369270 2 Br fxzz 53 -0.998949 1 Pb fxyy 55 0.998482 1 Pb fxzz 100 -0.195914 2 Br dyy 102 0.194580 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898136D+00 MO Center= 3.9D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.076884 1 Pb s 113 -3.787646 2 Br fxyz 44 -3.178700 1 Pb fxyz 5 -2.738525 1 Pb s 123 2.713377 2 Br fxyz 54 1.994367 1 Pb fxyz 37 -1.974860 1 Pb dyy 39 -1.970754 1 Pb dzz 34 -1.960816 1 Pb dxx 65 -1.790508 2 Br s Vector 105 Occ=0.000000D+00 E= 1.946608D+00 MO Center= -1.7D-01, -6.4D-06, -6.6D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.929853 1 Pb s 5 -32.306216 1 Pb s 37 -23.940259 1 Pb dyy 39 -23.941121 1 Pb dzz 34 -23.054314 1 Pb dxx 65 -10.687000 2 Br s 4 -10.214173 1 Pb s 28 -10.212548 1 Pb dxx 31 -10.072264 1 Pb dyy 33 -10.071811 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.009841D+00 MO Center= 4.2D-01, -7.8D-07, -8.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.891856 2 Br fxxy 121 -1.840908 2 Br fxxz 110 -1.708621 2 Br fxxy 111 1.662611 2 Br fxxz 41 1.449178 1 Pb fxxy 42 -1.410153 1 Pb fxxz 51 -1.121707 1 Pb fxxy 52 1.091500 1 Pb fxxz 74 -0.838828 2 Br py 75 0.816232 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016463D+00 MO Center= 3.1D-01, 2.7D-06, 2.8D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.863633 2 Br fxxz 120 1.813449 2 Br fxxy 111 -1.619274 2 Br fxxz 110 -1.575666 2 Br fxxy 42 1.500638 1 Pb fxxz 41 1.460227 1 Pb fxxy 52 -1.139592 1 Pb fxxz 51 -1.108904 1 Pb fxxy 75 -0.900931 2 Br pz 74 -0.876677 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033086D+00 MO Center= 1.6D+00, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.298686 1 Pb s 5 -10.039334 1 Pb s 34 -7.880637 1 Pb dxx 37 -7.575351 1 Pb dyy 39 -7.575520 1 Pb dzz 65 -5.119813 2 Br s 28 -3.517049 1 Pb dxx 4 -3.488497 1 Pb s 31 -3.102837 1 Pb dyy 33 -3.102744 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137843D+00 MO Center= 2.1D+00, 1.5D-07, 1.6D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438286 2 Br py 75 -18.905669 2 Br pz 71 11.121707 2 Br py 72 -10.816968 2 Br pz 77 -6.458414 2 Br py 78 6.281451 2 Br pz 125 -6.199876 2 Br fyyy 127 -6.197739 2 Br fyzz 126 6.027735 2 Br fyyz 128 6.030060 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138371D+00 MO Center= 2.1D+00, 4.1D-06, 4.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434160 2 Br pz 74 18.901652 2 Br py 72 11.119545 2 Br pz 71 10.814863 2 Br py 78 -6.457178 2 Br pz 77 -6.280247 2 Br py 126 -6.198217 2 Br fyyz 128 -6.196130 2 Br fzzz 125 -6.026293 2 Br fyyy 127 -6.028557 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.193681D+00 MO Center= 5.9D-01, -8.1D-07, -8.3D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.707000 2 Br px 70 9.585786 2 Br px 6 7.254771 1 Pb s 122 -7.059655 2 Br fxyy 124 -7.060284 2 Br fxzz 76 -5.774609 2 Br px 79 5.503690 2 Br px 109 -5.506451 2 Br fxxx 119 -4.832606 2 Br fxxx 112 -3.909758 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240815D+00 MO Center= 1.6D+00, -1.9D-06, -2.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.832115 2 Br px 70 13.011779 2 Br px 65 12.520485 2 Br s 6 -11.795136 1 Pb s 119 -8.226994 2 Br fxxx 76 -7.467141 2 Br px 112 -7.034769 2 Br fxyy 114 -7.034942 2 Br fxzz 122 -6.493008 2 Br fxyy 124 -6.492805 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.871964D+00 MO Center= -1.1D+00, 6.6D-09, 6.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989607 1 Pb pz 14 5.827922 1 Pb py 52 -3.203099 1 Pb fxxz 57 -3.202090 1 Pb fyyz 59 -3.212699 1 Pb fzzz 51 -3.116633 1 Pb fxxy 56 -3.126272 1 Pb fyyy 58 -3.114756 1 Pb fyzz 42 -2.483683 1 Pb fxxz 47 -2.491950 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.874944D+00 MO Center= -1.1D+00, 1.1D-08, 1.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029671 1 Pb py 15 -5.866909 1 Pb pz 58 -3.253249 1 Pb fyzz 51 -3.229686 1 Pb fxxy 56 -3.241918 1 Pb fyyy 57 3.166390 1 Pb fyyz 52 3.142506 1 Pb fxxz 59 3.154090 1 Pb fzzz 41 -2.496706 1 Pb fxxy 46 -2.492883 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938294D+00 MO Center= -1.0D+00, -4.2D-07, -4.4D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.750331 1 Pb px 50 -4.955735 1 Pb fxxx 53 -4.956049 1 Pb fxyy 55 -4.955651 1 Pb fxzz 6 -4.825048 1 Pb s 40 -3.573239 1 Pb fxxx 43 -3.589695 1 Pb fxyy 45 -3.590071 1 Pb fxzz 16 3.310165 1 Pb px 73 -2.498632 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247715D+00 MO Center= 1.7D+00, 6.7D-05, 6.9D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.803330 2 Br px 70 17.001875 2 Br px 109 -11.483334 2 Br fxxx 112 -11.472811 2 Br fxyy 114 -11.472815 2 Br fxzz 122 -8.070789 2 Br fxyy 124 -8.070778 2 Br fxzz 119 -7.992506 2 Br fxxx 76 -7.376818 2 Br px 65 6.111289 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289152D+00 MO Center= 2.1D+00, 1.2D-07, 9.6D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.311878 2 Br py 75 -26.578343 2 Br pz 71 14.584825 2 Br py 72 -14.193109 2 Br pz 110 -9.882963 2 Br fxxy 115 -9.906235 2 Br fyyy 117 -9.906015 2 Br fyzz 111 9.617529 2 Br fxxz 116 9.639946 2 Br fyyz 118 9.640181 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.290099D+00 MO Center= 2.1D+00, -2.0D-04, -2.0D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.307129 2 Br pz 74 26.573718 2 Br py 72 14.582186 2 Br pz 71 14.190540 2 Br py 111 -9.881883 2 Br fxxz 116 -9.904935 2 Br fyyz 118 -9.904802 2 Br fzzz 110 -9.616477 2 Br fxxy 115 -9.638775 2 Br fyyy 117 -9.638924 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315356D+00 MO Center= 2.4D+00, 1.3D-04, 1.4D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.149505 2 Br px 70 13.494351 2 Br px 109 -8.923458 2 Br fxxx 112 -8.943637 2 Br fxyy 114 -8.943633 2 Br fxzz 119 -6.713553 2 Br fxxx 122 -6.615883 2 Br fxyy 124 -6.615887 2 Br fxzz 76 -6.006488 2 Br px 62 -5.602429 2 Br s Vector 120 Occ=0.000000D+00 E= 4.913300D+00 MO Center= -9.6D-01, 1.1D-08, 1.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.903291 1 Pb s 4 -29.220609 1 Pb s 37 -19.417763 1 Pb dyy 39 -19.418059 1 Pb dzz 34 -18.933734 1 Pb dxx 5 -16.646527 1 Pb s 3 13.283099 1 Pb s 28 -11.206533 1 Pb dxx 31 -11.091649 1 Pb dyy 33 -11.091312 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.030914D+00 MO Center= 2.1D+00, -9.2D-08, -9.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.274867 2 Br s 65 41.264973 2 Br s 62 35.889963 2 Br s 64 -20.624123 2 Br s 97 -18.447325 2 Br dxx 100 -18.335247 2 Br dyy 102 -18.335233 2 Br dzz 91 -13.231350 2 Br dxx 94 -13.287105 2 Br dyy 96 -13.287113 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512848D+01 MO Center= -1.0D+00, 1.4D-08, 1.4D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.367992 1 Pb s 6 -37.002776 1 Pb s 5 29.318706 1 Pb s 3 -19.027556 1 Pb s 22 -16.193053 1 Pb dxx 25 -16.178645 1 Pb dyy 27 -16.178632 1 Pb dzz 37 8.851839 1 Pb dyy 39 8.851871 1 Pb dzz 34 8.622232 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901265D+01 MO Center= -1.1D+00, 1.1D-10, -1.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175876 1 Pb py 15 -1.144215 1 Pb pz 8 -1.030967 1 Pb py 9 1.003208 1 Pb pz 41 -0.704908 1 Pb fxxy 46 -0.704053 1 Pb fyyy 48 -0.703959 1 Pb fyzz 42 0.685928 1 Pb fxxz 47 0.684997 1 Pb fyyz 49 0.685099 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901786D+01 MO Center= -1.1D+00, 8.7D-09, 9.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174779 1 Pb pz 14 1.143147 1 Pb py 9 -1.030980 1 Pb pz 8 -1.003220 1 Pb py 42 -0.704590 1 Pb fxxz 47 -0.703835 1 Pb fyyz 49 -0.703745 1 Pb fzzz 41 -0.685618 1 Pb fxxy 46 -0.684794 1 Pb fyyy 48 -0.684892 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903929D+01 MO Center= -1.1D+00, 1.3D-09, 1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.718899 1 Pb px 7 -1.439669 1 Pb px 6 -1.385887 1 Pb s 40 -1.011321 1 Pb fxxx 43 -1.011423 1 Pb fxyy 45 -1.011427 1 Pb fxzz 10 0.927147 1 Pb px 50 -0.925038 1 Pb fxxx 53 -0.926480 1 Pb fxyy 55 -0.926476 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676445D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.887681 1 Pb s 5 25.635669 1 Pb s 22 -14.744506 1 Pb dxx 25 -14.739547 1 Pb dyy 27 -14.739545 1 Pb dzz 6 -14.568541 1 Pb s 2 -14.150323 1 Pb s 3 -10.625845 1 Pb s 1 6.409526 1 Pb s 37 3.481003 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850053D+01 MO Center= 2.1D+00, 7.2D-11, 7.4D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.586945 2 Br s 85 -15.974343 2 Br dxx 88 -15.973367 2 Br dyy 90 -15.973367 2 Br dzz 61 15.313833 2 Br s 64 13.081965 2 Br s 63 5.270305 2 Br s 91 -4.103139 2 Br dxx 94 -4.108976 2 Br dyy 96 -4.108976 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323935D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.202787 1 Pb s 5 11.029451 1 Pb s 2 -7.499520 1 Pb s 22 -6.372659 1 Pb dxx 25 -6.371001 1 Pb dyy 27 -6.371001 1 Pb dzz 6 -5.117162 1 Pb s 1 4.916593 1 Pb s 3 -4.035030 1 Pb s 37 1.222050 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001271 0.000000 0.000000 0.000004 0.000001 0.000001 2 Br 3.954982 0.000000 0.000000 -0.000004 -0.000001 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.23 | 4.07 | ---------------------------------------- | WALL | 0.27 | 4.53 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -2766.67563347 -3.0D-07 0.00000 0.00000 0.00190 0.00329 370.2 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.15191 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756334694 1.96D-04 8.88D-05 345.9 Total DFT energy = -2766.675633469395 One electron energy = -4163.594470728462 Coulomb energy = 1374.693097739070 Exchange-Corr. energy = -107.041835863200 Nuclear repulsion energy = 129.267575383197 Numeric. integr. density = 55.999999782291 Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856398D+02 MO Center= 2.1D+00, -5.5D-12, -5.7D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025633 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359476D+01 MO Center= 2.1D+00, -6.7D-09, -6.9D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050608 2 Br s 85 0.049176 2 Br dxx 88 0.049057 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742296D+01 MO Center= 2.1D+00, 1.2D-09, 1.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741569D+01 MO Center= 2.1D+00, -1.9D-10, -2.0D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716975 2 Br py 69 -0.697677 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741565D+01 MO Center= 2.1D+00, 5.0D-09, 5.1D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716975 2 Br pz 68 0.697677 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251137D+00 MO Center= 2.1D+00, -1.1D-07, -1.2D-07, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.083904D+00 MO Center= 2.1D+00, -1.7D-08, -1.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024813 2 Br px 73 0.095010 2 Br px 112 -0.035938 2 Br fxyy 114 -0.035938 2 Br fxzz 109 -0.033414 2 Br fxxx 119 -0.026630 2 Br fxxx 76 0.026366 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062032D+00 MO Center= 2.1D+00, -3.7D-08, -3.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726970 2 Br py 72 -0.707400 2 Br pz 74 0.052894 2 Br py 75 -0.051470 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.061790D+00 MO Center= 2.1D+00, 4.3D-08, 4.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727109 2 Br pz 71 0.707535 2 Br py 75 0.053125 2 Br pz 74 0.051695 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969739D+00 MO Center= -1.1D+00, 3.0D-09, 2.8D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004090 1 Pb s 2 0.962122 1 Pb s 4 -0.409172 1 Pb s 1 -0.295719 1 Pb s 6 -0.180350 1 Pb s 5 -0.048515 1 Pb s 37 0.043657 1 Pb dyy 39 0.043670 1 Pb dzz 34 0.042563 1 Pb dxx 28 0.040781 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770504D+00 MO Center= -1.1D+00, -6.8D-09, -6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801663 1 Pb py 12 -0.780075 1 Pb pz 8 -0.201249 1 Pb py 9 0.195829 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770332D+00 MO Center= -1.1D+00, 1.1D-09, 9.0D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118324 1 Pb px 7 -0.280825 1 Pb px 13 0.034333 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758343D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802657 1 Pb pz 11 0.781042 1 Pb py 9 -0.201683 1 Pb pz 8 -0.196252 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113198D+00 MO Center= 2.1D+00, 5.3D-09, 5.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969142 2 Br dxx 88 -0.484706 2 Br dyy 90 -0.484371 2 Br dzz 91 0.078085 2 Br dxx 94 -0.039705 2 Br dyy 96 -0.039680 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107676D+00 MO Center= 2.1D+00, -3.0D-09, -3.1D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203608 2 Br dxy 87 -1.171202 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093301 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107394D+00 MO Center= 2.1D+00, 2.3D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203606 2 Br dxz 86 1.171200 2 Br dxy 93 0.095900 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090767D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045332 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090765D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026194 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217881D+00 MO Center= -1.1D+00, 2.5D-08, 2.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799046 1 Pb dxx 26 0.752126 1 Pb dyz 25 -0.408882 1 Pb dyy 27 -0.388348 1 Pb dzz 28 0.130554 1 Pb dxx 32 0.122205 1 Pb dyz 31 -0.069407 1 Pb dyy 33 -0.066071 1 Pb dzz 6 0.028164 1 Pb s 63 0.028013 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217240D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130081 1 Pb dxy 24 -1.099652 1 Pb dxz 29 0.185123 1 Pb dxy 30 -0.180139 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209362D+00 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120994 1 Pb dxz 23 1.090809 1 Pb dxy 30 0.198038 1 Pb dxz 29 0.192705 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209316D+00 MO Center= -1.1D+00, 2.8D-08, 2.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782473 1 Pb dyy 27 -0.782474 1 Pb dzz 31 0.136732 1 Pb dyy 33 -0.136733 1 Pb dzz 26 0.042722 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206191D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375354 1 Pb dyz 22 -0.420706 1 Pb dxx 27 0.242300 1 Pb dzz 32 0.240190 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081230 1 Pb s 28 -0.068198 1 Pb dxx 33 0.050033 1 Pb dzz 5 0.045580 1 Pb s 31 0.043476 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068782D+00 MO Center= 2.0D+00, -1.0D-06, -1.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583761 2 Br s 64 0.357558 2 Br s 6 0.137479 1 Pb s 97 0.103105 2 Br dxx 100 0.073419 2 Br dyy 102 0.073395 2 Br dzz 22 -0.052996 1 Pb dxx 91 0.048423 2 Br dxx 62 -0.047549 2 Br s 103 0.038548 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015125D-01 MO Center= -9.3D-01, 1.2D-06, 1.2D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027656 1 Pb s 3 -0.686361 1 Pb s 5 0.611716 1 Pb s 2 0.442997 1 Pb s 4 -0.337464 1 Pb s 37 -0.163583 1 Pb dyy 39 -0.163008 1 Pb dzz 34 -0.159038 1 Pb dxx 1 -0.122208 1 Pb s 63 -0.057446 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170664D-01 MO Center= 1.7D+00, -2.2D-06, -2.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436386 2 Br px 76 0.340370 2 Br px 5 0.236728 1 Pb s 79 0.185426 2 Br px 3 -0.159864 1 Pb s 2 0.103064 1 Pb s 10 0.093924 1 Pb px 6 0.089354 1 Pb s 119 0.087175 2 Br fxxx 4 -0.082357 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662974D-01 MO Center= 2.0D+00, 2.0D-06, 2.0D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304389 2 Br pz 74 0.296186 2 Br py 78 0.254094 2 Br pz 77 0.247246 2 Br py 81 0.160703 2 Br pz 80 0.156372 2 Br py 121 0.077483 2 Br fxxz 120 0.075395 2 Br fxxy 72 -0.069982 2 Br pz 71 -0.068096 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659086D-01 MO Center= 2.0D+00, -3.2D-07, -3.3D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307754 2 Br py 75 -0.299460 2 Br pz 77 0.253246 2 Br py 78 -0.246421 2 Br pz 80 0.165832 2 Br py 81 -0.161362 2 Br pz 120 0.078246 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068630 2 Br py 72 0.066781 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378199D-01 MO Center= -9.9D-01, 1.1D-06, 1.1D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432085 1 Pb pz 17 0.420458 1 Pb py 12 -0.336890 1 Pb pz 11 -0.327818 1 Pb py 15 0.236341 1 Pb pz 14 0.229976 1 Pb py 21 0.092731 1 Pb pz 20 0.090231 1 Pb py 9 0.071505 1 Pb pz 75 -0.070466 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908293D-01 MO Center= -1.0D+00, 1.1D-06, 1.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359769 1 Pb pz 11 -0.302180 1 Pb py 12 0.294043 1 Pb pz 20 0.184551 1 Pb py 21 -0.179588 1 Pb pz 14 0.173092 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074356 2 Br py 75 0.072357 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670925D-01 MO Center= -9.8D-01, 3.3D-06, 3.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543904 1 Pb px 10 -0.425069 1 Pb px 19 0.321549 1 Pb px 13 0.248642 1 Pb px 73 0.243086 2 Br px 6 0.214792 1 Pb s 79 0.139695 2 Br px 64 -0.112734 2 Br s 76 0.100909 2 Br px 53 0.097979 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156587D-01 MO Center= -2.1D-01, -2.8D-06, -2.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665491 2 Br s 6 2.477137 1 Pb s 5 -1.604967 1 Pb s 19 -1.051901 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831485 2 Br dyy 108 -0.832214 2 Br dzz 82 -0.804782 2 Br px 65 0.789307 2 Br s 37 -0.741427 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970611D-02 MO Center= 2.1D+00, -8.3D-05, -8.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546213 1 Pb s 82 -1.141922 2 Br px 19 -1.012768 1 Pb px 5 -0.923023 1 Pb s 66 -0.850278 2 Br s 16 0.723853 1 Pb px 34 -0.659064 1 Pb dxx 37 -0.461399 1 Pb dyy 39 -0.462066 1 Pb dzz 103 0.428070 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224921D-02 MO Center= 1.6D+00, -1.0D-06, -9.7D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882083 2 Br py 84 -0.859197 2 Br pz 80 -0.638972 2 Br py 81 0.622414 2 Br pz 17 -0.532974 1 Pb py 18 0.518994 1 Pb pz 74 -0.516328 2 Br py 75 0.503005 2 Br pz 20 0.314820 1 Pb py 21 -0.306517 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731500D-02 MO Center= 2.0D+00, 9.1D-05, 9.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978737 2 Br pz 83 0.953207 2 Br py 81 -0.672175 2 Br pz 80 -0.654621 2 Br py 75 -0.578666 2 Br pz 74 -0.563503 2 Br py 18 -0.295601 1 Pb pz 17 -0.288031 1 Pb py 126 0.286924 2 Br fyyz 128 0.288110 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767770D-02 MO Center= -1.3D-01, -1.9D-05, -1.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505930 1 Pb px 16 -1.135963 1 Pb px 79 0.915256 2 Br px 82 -0.795343 2 Br px 65 0.732793 2 Br s 73 0.538497 2 Br px 103 -0.510811 2 Br dxx 6 -0.454359 1 Pb s 122 -0.398749 2 Br fxyy 124 -0.398821 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659033D-02 MO Center= -1.0D+00, 2.6D-07, 3.5D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239806 1 Pb py 21 -1.206735 1 Pb pz 17 -1.114027 1 Pb py 18 1.084322 1 Pb pz 83 -0.558884 2 Br py 84 0.544003 2 Br pz 35 -0.376745 1 Pb dxy 36 0.366662 1 Pb dxz 104 0.293120 2 Br dxy 105 -0.285285 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220299D-02 MO Center= -1.3D+00, 3.2D-06, 3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164615 1 Pb pz 20 1.133495 1 Pb py 18 -1.060255 1 Pb pz 17 -1.031907 1 Pb py 36 -0.483840 1 Pb dxz 35 -0.470956 1 Pb dxy 105 0.351927 2 Br dxz 104 0.342552 2 Br dxy 84 -0.325558 2 Br pz 83 -0.316825 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239689D-02 MO Center= 1.0D+00, 6.3D-06, 6.4D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638487 1 Pb dxy 36 0.621951 1 Pb dxz 104 0.604272 2 Br dxy 17 0.598436 1 Pb py 105 -0.588589 2 Br dxz 18 -0.583017 1 Pb pz 20 -0.557405 1 Pb py 21 0.543099 1 Pb pz 83 0.421924 2 Br py 84 -0.411025 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134491D-02 MO Center= 9.0D-01, 3.0D-05, 3.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755430 1 Pb pz 18 0.738152 1 Pb pz 20 -0.735747 1 Pb py 17 0.718966 1 Pb py 36 -0.587265 1 Pb dxz 35 -0.572086 1 Pb dxy 105 0.543513 2 Br dxz 104 0.529497 2 Br dxy 84 0.460547 2 Br pz 83 0.448604 2 Br py Vector 41 Occ=0.000000D+00 E=-3.445740D-05 MO Center= -5.9D-03, -1.6D-05, -1.6D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466035 1 Pb dyz 107 0.863378 2 Br dyz 6 0.697678 1 Pb s 26 -0.344359 1 Pb dyz 5 -0.284489 1 Pb s 34 -0.206475 1 Pb dxx 32 -0.173031 1 Pb dyz 123 -0.151241 2 Br fxyz 37 -0.149522 1 Pb dyy 95 0.115526 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.409415D-04 MO Center= -5.0D-03, -6.8D-06, -7.0D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727623 1 Pb dyy 39 -0.727729 1 Pb dzz 106 0.432088 2 Br dyy 108 -0.432092 2 Br dzz 25 -0.179220 1 Pb dyy 27 0.179221 1 Pb dzz 122 -0.076500 2 Br fxyy 124 0.076497 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075293 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880864D-02 MO Center= 5.8D-02, 3.8D-07, 3.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.983214 1 Pb s 65 -2.193816 2 Br s 37 -1.789183 1 Pb dyy 39 -1.785803 1 Pb dzz 5 -1.436322 1 Pb s 106 0.797335 2 Br dyy 108 0.796705 2 Br dzz 100 0.574342 2 Br dyy 102 0.574417 2 Br dzz 82 -0.560542 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173859D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379492 2 Br dyz 38 -1.204740 1 Pb dyz 26 0.260879 1 Pb dyz 66 0.209895 2 Br s 95 0.181513 2 Br dyz 54 0.154726 1 Pb fxyz 89 -0.151080 2 Br dyz 79 0.128432 2 Br px 32 0.127472 1 Pb dyz 103 -0.120408 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182329D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689675 2 Br dyy 108 -0.689574 2 Br dzz 37 -0.598689 1 Pb dyy 39 0.598939 1 Pb dzz 25 0.136595 1 Pb dyy 27 -0.136606 1 Pb dzz 94 0.090788 2 Br dyy 96 -0.090782 2 Br dzz 53 0.079335 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953388D-02 MO Center= 6.1D-01, -4.3D-06, -4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.112090 1 Pb s 34 -2.087460 1 Pb dxx 5 -1.641866 1 Pb s 37 -1.257324 1 Pb dyy 39 -1.257625 1 Pb dzz 16 1.162805 1 Pb px 66 1.154579 2 Br s 19 -1.113857 1 Pb px 103 -1.032987 2 Br dxx 65 0.852916 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090751D-01 MO Center= 9.2D-01, 5.9D-06, 6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284302 1 Pb s 66 5.525258 2 Br s 5 -4.118143 1 Pb s 37 -3.367533 1 Pb dyy 39 -3.365964 1 Pb dzz 65 3.168666 2 Br s 34 -3.059975 1 Pb dxx 106 -2.371183 2 Br dyy 108 -2.372195 2 Br dzz 103 -1.730150 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347220D-01 MO Center= 4.8D-01, -1.0D-06, -1.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384855 1 Pb dxy 36 -1.353949 1 Pb dxz 104 1.108454 2 Br dxy 105 -1.083886 2 Br dxz 83 -0.504159 2 Br py 84 0.493172 2 Br pz 20 0.473682 1 Pb py 21 -0.463321 1 Pb pz 74 0.433887 2 Br py 75 -0.424783 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.348003D-01 MO Center= 6.0D-01, -6.2D-06, -6.4D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.332263 1 Pb dxz 35 1.303034 1 Pb dxy 105 1.101494 2 Br dxz 104 1.077151 2 Br dxy 84 -0.539141 2 Br pz 75 0.531451 2 Br pz 83 -0.527035 2 Br py 74 0.519186 2 Br py 21 0.500640 1 Pb pz 20 0.489436 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579262D-01 MO Center= 2.2D+00, -1.2D-05, -1.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513929 1 Pb s 34 -3.023655 1 Pb dxx 65 -2.974400 2 Br s 5 -2.628986 1 Pb s 73 2.272163 2 Br px 79 1.897428 2 Br px 103 1.871289 2 Br dxx 37 -1.813596 1 Pb dyy 39 -1.813509 1 Pb dzz 66 -1.797738 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850189D-01 MO Center= 1.9D+00, -3.7D-07, -3.8D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878838 2 Br py 81 -2.802924 2 Br pz 74 2.303890 2 Br py 75 -2.243150 2 Br pz 125 -1.580761 2 Br fyyy 127 -1.576177 2 Br fyzz 120 -1.543428 2 Br fxxy 126 1.534238 2 Br fyyz 128 1.539208 2 Br fzzz 121 1.502736 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884415D-01 MO Center= 1.8D+00, 1.2D-05, 1.2D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849017 2 Br pz 80 2.773937 2 Br py 75 2.262523 2 Br pz 74 2.202884 2 Br py 126 -1.559639 2 Br fyyz 128 -1.555442 2 Br fzzz 121 -1.523234 2 Br fxxz 125 -1.514329 2 Br fyyy 127 -1.518885 2 Br fyzz 120 -1.483083 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827491D-01 MO Center= -4.4D-02, -4.9D-06, -5.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689354 1 Pb s 79 -5.439763 2 Br px 34 -5.096585 1 Pb dxx 5 -4.218068 1 Pb s 37 -2.800816 1 Pb dyy 39 -2.800921 1 Pb dzz 103 2.465580 2 Br dxx 73 -2.044323 2 Br px 122 1.968516 2 Br fxyy 124 1.968960 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402003D-01 MO Center= 2.5D-02, -2.4D-06, -2.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657034 2 Br s 79 2.131260 2 Br px 50 -1.698600 1 Pb fxxx 34 1.595432 1 Pb dxx 6 -1.255785 1 Pb s 5 1.012683 1 Pb s 100 0.781078 2 Br dyy 102 0.780635 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716528D-01 MO Center= -1.1D+00, 6.1D-07, 6.3D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109151 1 Pb pz 17 3.022991 1 Pb py 52 -1.588726 1 Pb fxxz 51 -1.544632 1 Pb fxxy 57 -1.259248 1 Pb fyyz 59 -1.238130 1 Pb fzzz 58 -1.226120 1 Pb fyzz 56 -1.203151 1 Pb fyyy 21 -1.012051 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772742D-01 MO Center= -1.1D+00, 8.6D-08, 9.8D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122919 1 Pb py 18 -3.036424 1 Pb pz 51 -1.653209 1 Pb fxxy 52 1.607489 1 Pb fxxz 58 -1.333358 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288834 1 Pb fyyy 59 1.251944 1 Pb fzzz 20 -0.998238 1 Pb py 21 0.970565 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207387D-01 MO Center= 6.9D-01, 1.3D-06, 1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248098 2 Br fxxy 121 -1.214520 2 Br fxxz 51 1.038955 1 Pb fxxy 104 1.017129 2 Br dxy 52 -1.010991 1 Pb fxxz 105 -0.989760 2 Br dxz 98 -0.760478 2 Br dxy 99 0.740014 2 Br dxz 74 -0.689288 2 Br py 75 0.670750 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278671D-01 MO Center= -3.1D-01, 4.3D-06, 4.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071638 1 Pb fxyz 123 -0.959616 2 Br fxyz 101 -0.948458 2 Br dyz 107 0.582842 2 Br dyz 44 0.480262 1 Pb fxyz 113 0.201441 2 Br fxyz 6 -0.190144 1 Pb s 16 -0.161668 1 Pb px 89 0.153763 2 Br dyz 79 -0.142408 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298129D-01 MO Center= 7.8D-01, -2.6D-06, -2.7D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207777 2 Br fxxz 120 1.175278 2 Br fxxy 105 1.063869 2 Br dxz 104 1.035245 2 Br dxy 52 1.007082 1 Pb fxxz 51 0.980000 1 Pb fxxy 99 -0.820532 2 Br dxz 98 -0.798457 2 Br dxy 75 -0.588014 2 Br pz 74 -0.572185 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329867D-01 MO Center= -1.5D-01, -2.0D-06, -2.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477707 1 Pb fxyy 55 -1.477797 1 Pb fxzz 100 -0.543219 2 Br dyy 102 0.543217 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473484 2 Br fxzz 106 0.349604 2 Br dyy 108 -0.349568 2 Br dzz 43 0.235082 1 Pb fxyy 45 -0.235097 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473310D-01 MO Center= -1.0D+00, 1.2D-06, 1.3D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625548 1 Pb fyyz 58 -1.499522 1 Pb fyzz 59 -0.518176 1 Pb fzzz 56 0.475544 1 Pb fyyy 47 0.267094 1 Pb fyyz 48 -0.246643 1 Pb fyzz 126 0.084291 2 Br fyyz 49 -0.081932 1 Pb fzzz 127 -0.077431 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559028D-01 MO Center= 1.2D+00, 7.3D-06, 7.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338243 1 Pb px 79 2.699841 2 Br px 103 -2.543205 2 Br dxx 65 -2.326851 2 Br s 34 1.631269 1 Pb dxx 97 1.615448 2 Br dxx 53 -1.596868 1 Pb fxyy 55 -1.597268 1 Pb fxzz 50 -1.293837 1 Pb fxxx 6 1.223425 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629730D-01 MO Center= -8.9D-01, -3.7D-06, -3.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512022 1 Pb fyzz 57 1.387606 1 Pb fyyz 56 -0.572495 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375310 2 Br dxz 98 0.365162 2 Br dxy 105 -0.363082 2 Br dxz 104 -0.353262 2 Br dxy 48 0.249762 1 Pb fyzz 47 0.228805 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713190D-01 MO Center= 1.7D+00, 8.5D-07, 8.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090356 2 Br dyz 107 -1.752777 2 Br dyz 54 1.435582 1 Pb fxyz 123 -0.781125 2 Br fxyz 6 -0.526511 1 Pb s 65 -0.466438 2 Br s 89 -0.291253 2 Br dyz 16 0.231019 1 Pb px 44 0.228853 1 Pb fxyz 5 0.226519 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730787D-01 MO Center= 1.5D+00, -4.5D-06, -4.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012728 2 Br dyy 102 -1.012680 2 Br dzz 106 -0.856308 2 Br dyy 108 0.856341 2 Br dzz 53 0.811967 1 Pb fxyy 55 -0.811964 1 Pb fxzz 122 -0.435015 2 Br fxyy 124 0.435063 2 Br fxzz 88 -0.140460 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767576D-01 MO Center= 1.5D+00, 2.0D-06, 2.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494272 2 Br dxy 99 -1.454122 2 Br dxz 104 -1.332261 2 Br dxy 105 1.296464 2 Br dxz 74 -0.558371 2 Br py 75 0.543366 2 Br pz 51 0.469063 1 Pb fxxy 52 -0.456480 1 Pb fxxz 120 0.436497 2 Br fxxy 121 -0.424773 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816810D-01 MO Center= 1.3D+00, -7.7D-06, -7.9D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411873 2 Br dxz 98 1.373952 2 Br dxy 105 -1.250885 2 Br dxz 104 -1.217289 2 Br dxy 75 -0.643273 2 Br pz 74 -0.625997 2 Br py 58 -0.599614 1 Pb fyzz 57 -0.584643 1 Pb fyyz 52 0.569161 1 Pb fxxz 51 0.553857 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873146D-01 MO Center= 9.4D-01, 6.1D-07, 6.3D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406478 2 Br s 6 6.723876 1 Pb s 73 3.542117 2 Br px 97 -2.638989 2 Br dxx 5 -2.586064 1 Pb s 16 2.529315 1 Pb px 79 2.505657 2 Br px 64 -2.348204 2 Br s 66 2.274972 2 Br s 119 -2.237893 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.363167D-01 MO Center= 2.1D+00, 3.4D-05, -3.2D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.919662 2 Br fyyz 127 -1.787189 2 Br fyzz 128 -0.631110 2 Br fzzz 125 0.586850 2 Br fyyy 116 -0.254357 2 Br fyyz 117 0.236461 2 Br fyzz 118 0.089235 2 Br fzzz 115 -0.083325 2 Br fyyy 57 -0.078225 1 Pb fyyz 58 0.073136 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.363174D-01 MO Center= 1.8D+00, -3.4D-05, 3.4D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.027951 2 Br fxyz 54 1.129290 1 Pb fxyz 113 -0.482713 2 Br fxyz 32 0.324214 1 Pb dyz 44 0.294226 1 Pb fxyz 6 -0.240734 1 Pb s 26 -0.202913 1 Pb dyz 101 0.163333 2 Br dyz 107 -0.163162 2 Br dyz 5 0.121511 1 Pb s Vector 71 Occ=0.000000D+00 E= 6.363655D-01 MO Center= 2.1D+00, 3.7D-06, 2.8D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.906041 2 Br fyzz 126 1.771360 2 Br fyyz 125 -0.643063 2 Br fyyy 128 -0.598367 2 Br fzzz 117 -0.259572 2 Br fyzz 116 -0.241511 2 Br fyyz 123 0.183811 2 Br fxyz 115 0.083715 2 Br fyyy 58 -0.081564 1 Pb fyzz 118 0.077619 2 Br fzzz Vector 72 Occ=0.000000D+00 E= 6.370667D-01 MO Center= 1.8D+00, 2.5D-06, 2.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.008101 2 Br fxyy 124 -2.008084 2 Br fxzz 53 0.584985 1 Pb fxyy 55 -0.584938 1 Pb fxzz 112 -0.239813 2 Br fxyy 114 0.239830 2 Br fxzz 31 0.163395 1 Pb dyy 33 -0.163389 1 Pb dzz 43 0.152737 1 Pb fxyy 45 -0.152725 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.258646D-01 MO Center= 2.8D+00, -4.6D-05, -4.7D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.777028 2 Br s 6 15.411269 1 Pb s 64 -7.278913 2 Br s 5 -6.333278 1 Pb s 100 -5.956987 2 Br dyy 102 -5.956602 2 Br dzz 97 -5.857869 2 Br dxx 66 5.138731 2 Br s 73 -4.821612 2 Br px 103 -4.737971 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.652328D-01 MO Center= 1.4D+00, -7.0D-07, -7.2D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.051896 2 Br fxxy 74 2.985780 2 Br py 121 2.970087 2 Br fxxz 75 -2.905819 2 Br pz 71 1.558998 2 Br py 72 -1.517248 2 Br pz 125 -1.008263 2 Br fyyy 127 -1.007630 2 Br fyzz 126 0.980628 2 Br fyyz 128 0.981297 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.685961D-01 MO Center= 1.4D+00, 1.8D-05, 1.8D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.109225 2 Br pz 121 -3.087892 2 Br fxxz 74 3.025691 2 Br py 120 -3.005020 2 Br fxxy 72 1.623556 2 Br pz 71 1.579936 2 Br py 126 -1.079774 2 Br fyyz 128 -1.081827 2 Br fzzz 125 -1.052791 2 Br fyyy 127 -1.050579 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.762947D-01 MO Center= -8.2D-01, 4.3D-06, 4.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.697967 1 Pb s 5 -19.841739 1 Pb s 34 -13.210556 1 Pb dxx 37 -11.051851 1 Pb dyy 39 -11.028870 1 Pb dzz 73 3.341701 2 Br px 16 -2.773453 1 Pb px 33 -2.659688 1 Pb dzz 31 -2.622049 1 Pb dyy 28 -1.812286 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.888080D-01 MO Center= -1.1D+00, 3.7D-06, 3.8D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.947037 1 Pb s 65 -3.424322 2 Br s 5 -3.056071 1 Pb s 73 -2.187731 2 Br px 16 2.070451 1 Pb px 32 -2.059103 1 Pb dyz 37 -1.846642 1 Pb dyy 39 -1.812143 1 Pb dzz 53 -1.319293 1 Pb fxyy 55 -1.315819 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997293D-01 MO Center= -1.0D+00, -5.8D-07, -6.0D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496693 1 Pb dyy 33 -1.496734 1 Pb dzz 37 -0.926940 1 Pb dyy 39 0.927891 1 Pb dzz 25 -0.701886 1 Pb dyy 27 0.701960 1 Pb dzz 122 -0.318173 2 Br fxyy 124 0.317997 2 Br fxzz 106 0.130287 2 Br dyy 108 -0.130420 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.020529D-01 MO Center= 1.8D+00, -1.8D-07, -1.8D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.071342 2 Br py 75 -6.882176 2 Br pz 71 3.743012 2 Br py 125 -3.734929 2 Br fyyy 127 -3.731323 2 Br fyzz 72 -3.642883 2 Br pz 126 3.631229 2 Br fyyz 128 3.635123 2 Br fzzz 80 3.067418 2 Br py 81 -2.985364 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.056360D-01 MO Center= 1.8D+00, 2.4D-05, 2.4D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.976947 2 Br pz 74 6.790504 2 Br py 72 3.692127 2 Br pz 126 -3.696175 2 Br fyyz 128 -3.692258 2 Br fzzz 71 3.593463 2 Br py 125 -3.593467 2 Br fyyy 127 -3.597735 2 Br fyzz 81 3.038536 2 Br pz 80 2.957336 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194557D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.065223 1 Pb s 5 -20.375075 1 Pb s 37 -11.524142 1 Pb dyy 39 -11.552101 1 Pb dzz 34 -10.415740 1 Pb dxx 28 -3.000493 1 Pb dxx 65 -2.686602 2 Br s 31 -1.912297 1 Pb dyy 33 -1.867109 1 Pb dzz 32 1.666454 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.352490D-01 MO Center= -9.6D-01, -4.7D-07, -4.8D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.162107 1 Pb dxy 74 2.165380 2 Br py 30 -2.104455 1 Pb dxz 75 -2.107743 2 Br pz 35 -1.711990 1 Pb dxy 36 1.666358 1 Pb dxz 125 -1.238652 2 Br fyyy 127 -1.239916 2 Br fyzz 126 1.207025 2 Br fyyz 128 1.205648 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401070D-01 MO Center= -9.7D-01, 6.6D-06, 6.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.178246 2 Br pz 30 2.149067 1 Pb dxz 74 2.120101 2 Br py 29 2.091784 1 Pb dxy 36 -1.759864 1 Pb dxz 35 -1.712939 1 Pb dxy 126 -1.272158 2 Br fyyz 128 -1.272549 2 Br fzzz 125 -1.238589 2 Br fyyy 127 -1.238169 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.831205D-01 MO Center= 1.4D+00, -7.0D-06, -7.2D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.178802 1 Pb s 79 -7.612302 2 Br px 73 -7.224950 2 Br px 122 6.056531 2 Br fxyy 124 6.056315 2 Br fxzz 34 -5.129473 1 Pb dxx 5 -4.765670 1 Pb s 103 4.009531 2 Br dxx 65 -3.930426 2 Br s 70 -3.819059 2 Br px Vector 85 Occ=0.000000D+00 E= 1.035696D+00 MO Center= 4.9D-01, -1.5D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.343208 1 Pb s 5 -8.699822 1 Pb s 37 -4.677966 1 Pb dyy 39 -4.678442 1 Pb dzz 34 -4.213859 1 Pb dxx 16 3.212561 1 Pb px 53 -1.842358 1 Pb fxyy 55 -1.842594 1 Pb fxzz 103 -1.815684 2 Br dxx 65 1.712302 2 Br s Vector 86 Occ=0.000000D+00 E= 1.364795D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988229 1 Pb py 15 -3.882352 1 Pb pz 58 -3.408793 1 Pb fyzz 51 -3.389810 1 Pb fxxy 56 -3.396751 1 Pb fyyy 57 3.319301 1 Pb fyyz 52 3.299811 1 Pb fxxz 59 3.306232 1 Pb fzzz 17 2.926463 1 Pb py 18 -2.848752 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.386995D+00 MO Center= -1.1D+00, -9.2D-07, -9.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002768 1 Pb pz 14 3.896469 1 Pb py 52 -3.420970 1 Pb fxxz 57 -3.428963 1 Pb fyyz 59 -3.433778 1 Pb fzzz 51 -3.330130 1 Pb fxxy 56 -3.342731 1 Pb fyyy 58 -3.337510 1 Pb fyzz 18 2.964687 1 Pb pz 17 2.885977 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416754D+00 MO Center= -1.5D-01, -7.9D-08, -8.2D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 26.293872 2 Br s 64 -7.796124 2 Br s 100 -7.792566 2 Br dyy 102 -7.792666 2 Br dzz 97 -7.576609 2 Br dxx 13 -4.969566 1 Pb px 50 4.387936 1 Pb fxxx 53 4.373546 1 Pb fxyy 55 4.372895 1 Pb fxzz 6 4.287996 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.436117D+00 MO Center= 1.7D+00, -1.6D-06, -1.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.767505 2 Br s 6 20.028733 1 Pb s 64 -16.470011 2 Br s 97 -16.233564 2 Br dxx 100 -15.753381 2 Br dyy 102 -15.753427 2 Br dzz 103 -7.558092 2 Br dxx 106 -7.324688 2 Br dyy 108 -7.324723 2 Br dzz 66 5.943168 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760732D+00 MO Center= 1.4D+00, 3.0D-06, 3.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.509522 2 Br dxy 98 -1.487125 2 Br dxy 93 -1.468964 2 Br dxz 99 1.447169 2 Br dxz 110 -1.355432 2 Br fxxy 111 1.319011 2 Br fxxz 41 -0.832890 1 Pb fxxy 42 0.810504 1 Pb fxxz 104 0.725650 2 Br dxy 105 -0.706152 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766278D+00 MO Center= 1.5D+00, 7.6D-06, 7.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.576840 2 Br dxz 99 -1.555540 2 Br dxz 92 1.534465 2 Br dxy 98 -1.513738 2 Br dxy 111 -1.334589 2 Br fxxz 110 -1.298727 2 Br fxxy 105 0.748224 2 Br dxz 42 -0.740737 1 Pb fxxz 104 0.728118 2 Br dxy 41 -0.720839 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799876D+00 MO Center= 1.1D+00, -1.0D-05, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.828699 1 Pb s 113 -4.358733 2 Br fxyz 65 -3.951017 2 Br s 123 2.770345 2 Br fxyz 5 -2.482873 1 Pb s 44 2.221288 1 Pb fxyz 34 -1.851741 1 Pb dxx 73 1.719080 2 Br px 37 -1.691003 1 Pb dyy 39 -1.689185 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801729D+00 MO Center= 1.2D+00, -5.1D-06, -5.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.262437 2 Br fxyy 114 -2.263343 2 Br fxzz 122 -1.443103 2 Br fxyy 124 1.442099 2 Br fxzz 43 -1.056600 1 Pb fxyy 45 1.056318 1 Pb fxzz 53 0.517346 1 Pb fxyy 55 -0.516381 1 Pb fxzz 94 -0.417994 2 Br dyy 96 0.418113 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810554D+00 MO Center= 2.0D+00, 6.8D-06, 7.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.636658 1 Pb s 95 -2.628156 2 Br dyz 65 -2.537445 2 Br s 101 2.524458 2 Br dyz 5 -1.703355 1 Pb s 34 -1.259044 1 Pb dxx 73 1.240203 2 Br px 37 -1.151135 1 Pb dyy 39 -1.148060 1 Pb dzz 107 -1.006823 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.811124D+00 MO Center= 2.0D+00, 1.9D-07, 1.9D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.298145 2 Br dyy 96 -1.298195 2 Br dzz 100 -1.247156 2 Br dyy 102 1.245765 2 Br dzz 112 0.555579 2 Br fxyy 114 -0.555037 2 Br fxzz 43 -0.537669 1 Pb fxyy 45 0.537813 1 Pb fxzz 106 0.495942 2 Br dyy 108 -0.496450 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823020D+00 MO Center= 1.2D+00, -1.6D-05, -1.7D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.508720 1 Pb s 65 -14.655289 2 Br s 5 -9.406495 1 Pb s 73 7.052447 2 Br px 34 -6.867176 1 Pb dxx 37 -6.328112 1 Pb dyy 39 -6.329596 1 Pb dzz 100 4.910033 2 Br dyy 102 4.901012 2 Br dzz 64 4.491415 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844662D+00 MO Center= 1.5D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.297159 2 Br dxy 99 1.262281 2 Br dxz 110 1.265650 2 Br fxxy 92 1.243247 2 Br dxy 111 -1.231634 2 Br fxxz 93 -1.209818 2 Br dxz 120 -1.203985 2 Br fxxy 121 1.171625 2 Br fxxz 116 1.109169 2 Br fyyz 117 -1.082308 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848536D+00 MO Center= 1.6D+00, 1.4D-05, 1.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.036696 2 Br fyzz 116 1.856115 2 Br fyyz 127 -1.421949 2 Br fyzz 126 -1.305972 2 Br fyyz 115 -0.927827 2 Br fyyy 118 -0.874329 2 Br fzzz 48 0.621099 1 Pb fyzz 47 0.564708 1 Pb fyyz 125 0.520922 2 Br fyyy 128 0.483489 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849492D+00 MO Center= 1.8D+00, -3.2D-06, -3.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.183335 2 Br fyyz 117 -1.993800 2 Br fyzz 126 -1.509829 2 Br fyyz 127 1.387652 2 Br fyzz 118 -0.939096 2 Br fzzz 115 0.881846 2 Br fyyy 128 0.538977 2 Br fzzz 125 -0.499224 2 Br fyyy 47 0.485337 1 Pb fyyz 48 -0.442472 1 Pb fyzz Vector 100 Occ=0.000000D+00 E= 1.851434D+00 MO Center= 1.7D+00, -2.6D-06, -2.7D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.431818 2 Br fxxz 117 -1.406513 2 Br fyzz 110 1.393162 2 Br fxxy 116 -1.357434 2 Br fyyz 121 -1.300465 2 Br fxxz 120 -1.265379 2 Br fxxy 99 -1.196782 2 Br dxz 98 -1.164460 2 Br dxy 93 1.134965 2 Br dxz 92 1.104311 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871467D+00 MO Center= -6.5D-01, 7.6D-07, 7.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.783443 1 Pb fyzz 47 1.641162 1 Pb fyyz 58 -1.086580 1 Pb fyzz 57 -1.007047 1 Pb fyyz 117 -0.828280 2 Br fyzz 116 -0.756406 2 Br fyyz 46 -0.612465 1 Pb fyyy 49 -0.565542 1 Pb fzzz 127 0.561167 2 Br fyzz 126 0.512703 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873827D+00 MO Center= -7.1D-01, 5.1D-07, 5.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837522 1 Pb fyyz 48 -1.694610 1 Pb fyzz 57 -0.937015 1 Pb fyyz 116 -0.864714 2 Br fyyz 58 0.852773 1 Pb fyzz 117 0.803907 2 Br fyzz 126 0.594594 2 Br fyyz 49 -0.585186 1 Pb fzzz 127 -0.553670 2 Br fyzz 46 0.536781 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902091D+00 MO Center= -8.1D-03, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.527569 1 Pb fxyz 113 3.189766 2 Br fxyz 123 -2.362613 2 Br fxyz 54 -2.176409 1 Pb fxyz 65 1.409082 2 Br s 73 -0.958129 2 Br px 6 -0.946992 1 Pb s 70 -0.550678 2 Br px 102 -0.498522 2 Br dzz 100 -0.489086 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903436D+00 MO Center= -4.4D-02, 3.3D-06, 3.4D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.781379 1 Pb fxyy 45 -1.781368 1 Pb fxzz 112 1.595446 2 Br fxyy 114 -1.595555 2 Br fxzz 122 -1.183622 2 Br fxyy 124 1.183528 2 Br fxzz 53 -1.102185 1 Pb fxyy 55 1.102243 1 Pb fxzz 100 -0.174647 2 Br dyy 102 0.174723 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.983939D+00 MO Center= 5.3D-01, -6.2D-07, -6.4D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.455014 1 Pb s 5 -27.634210 1 Pb s 37 -20.124199 1 Pb dyy 39 -20.124265 1 Pb dzz 34 -19.432800 1 Pb dxx 65 -9.786551 2 Br s 31 -8.372351 1 Pb dyy 33 -8.372387 1 Pb dzz 28 -8.209716 1 Pb dxx 4 -8.151422 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.004704D+00 MO Center= 2.5D-01, -4.4D-07, -4.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.280819 2 Br fxxy 111 -2.219441 2 Br fxxz 74 -1.617349 2 Br py 75 1.573834 2 Br pz 41 -1.534029 1 Pb fxxy 42 1.492747 1 Pb fxxz 51 1.096474 1 Pb fxxy 52 -1.066971 1 Pb fxxz 120 -1.068801 2 Br fxxy 121 1.040035 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.021656D+00 MO Center= 6.9D-02, -3.6D-06, -3.7D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.179446 2 Br fxxz 110 2.120793 2 Br fxxy 75 -1.698685 2 Br pz 74 -1.652963 2 Br py 42 -1.616575 1 Pb fxxz 41 -1.573070 1 Pb fxxy 52 1.107289 1 Pb fxxz 51 1.077486 1 Pb fxxy 126 1.024016 2 Br fyyz 128 1.017749 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.024688D+00 MO Center= 6.8D-01, 1.0D-06, 1.0D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.260456 1 Pb s 5 -25.360944 1 Pb s 34 -18.947375 1 Pb dxx 37 -18.713489 1 Pb dyy 39 -18.713671 1 Pb dzz 65 -11.207942 2 Br s 28 -8.082433 1 Pb dxx 4 -7.978977 1 Pb s 31 -7.709868 1 Pb dyy 33 -7.709809 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135483D+00 MO Center= 2.1D+00, 2.6D-07, 2.7D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204045 2 Br py 75 -18.683020 2 Br pz 71 10.996175 2 Br py 72 -10.697838 2 Br pz 77 -6.402290 2 Br py 78 6.228589 2 Br pz 120 -6.158071 2 Br fxxy 125 -6.063448 2 Br fyyy 127 -6.062277 2 Br fyzz 121 5.990996 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137680D+00 MO Center= 2.1D+00, 3.9D-06, 4.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182223 2 Br pz 74 18.661788 2 Br py 72 10.984134 2 Br pz 71 10.686122 2 Br py 78 -6.396991 2 Br pz 77 -6.223434 2 Br py 121 -6.152790 2 Br fxxz 126 -6.062091 2 Br fyyz 128 -6.060653 2 Br fzzz 120 -5.985858 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.178750D+00 MO Center= 2.0D-01, 4.4D-07, 4.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.088413 1 Pb s 73 14.229979 2 Br px 70 8.171488 2 Br px 122 -6.273682 2 Br fxyy 124 -6.274476 2 Br fxzz 5 -5.405236 1 Pb s 79 5.236529 2 Br px 76 -4.976753 2 Br px 109 -4.697862 2 Br fxxx 119 -4.097503 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255092D+00 MO Center= 1.7D+00, -1.6D-06, -1.7D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.537894 2 Br px 6 -14.377222 1 Pb s 70 13.438410 2 Br px 65 12.074425 2 Br s 119 -8.556600 2 Br fxxx 76 -7.780272 2 Br px 112 -7.156310 2 Br fxyy 114 -7.156700 2 Br fxzz 122 -6.818099 2 Br fxyy 124 -6.817727 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892199D+00 MO Center= -1.1D+00, -1.0D-10, 2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050490 1 Pb py 15 -5.887829 1 Pb pz 56 -3.266604 1 Pb fyyy 58 -3.275246 1 Pb fyzz 51 -3.249707 1 Pb fxxy 57 3.187917 1 Pb fyyz 59 3.178537 1 Pb fzzz 52 3.162338 1 Pb fxxz 41 -2.501390 1 Pb fxxy 46 -2.499583 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925518D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032331 1 Pb pz 14 5.870173 1 Pb py 52 -3.243969 1 Pb fxxz 57 -3.247872 1 Pb fyyz 59 -3.257366 1 Pb fzzz 51 -3.156770 1 Pb fxxy 56 -3.170075 1 Pb fyyy 58 -3.159769 1 Pb fyzz 47 -2.506054 1 Pb fyyz 42 -2.490609 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952677D+00 MO Center= -1.0D+00, 3.9D-07, 4.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.774538 1 Pb px 50 -4.986810 1 Pb fxxx 53 -4.995859 1 Pb fxyy 55 -4.995611 1 Pb fxzz 6 -4.202179 1 Pb s 40 -3.581248 1 Pb fxxx 43 -3.596521 1 Pb fxyy 45 -3.597195 1 Pb fxzz 16 3.352812 1 Pb px 5 2.202984 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251456D+00 MO Center= 1.7D+00, 3.0D-05, 3.1D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.581021 2 Br px 70 14.751972 2 Br px 109 -9.952824 2 Br fxxx 112 -9.958100 2 Br fxyy 114 -9.958094 2 Br fxzz 122 -6.961805 2 Br fxyy 124 -6.961814 2 Br fxzz 119 -6.884816 2 Br fxxx 76 -6.405217 2 Br px 65 6.206413 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295830D+00 MO Center= 2.1D+00, 4.9D-09, -3.2D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.454858 2 Br py 75 -26.732732 2 Br pz 71 14.668324 2 Br py 72 -14.282514 2 Br pz 110 -9.940431 2 Br fxxy 115 -9.942223 2 Br fyyy 117 -9.941817 2 Br fyzz 111 9.678973 2 Br fxxz 116 9.680294 2 Br fyyz 118 9.680728 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296825D+00 MO Center= 2.1D+00, -5.7D-05, -5.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.475685 2 Br pz 74 26.752984 2 Br py 72 14.680295 2 Br pz 71 14.294154 2 Br py 111 -9.946479 2 Br fxxz 116 -9.948128 2 Br fyyz 118 -9.947891 2 Br fzzz 110 -9.684855 2 Br fxxy 115 -9.686222 2 Br fyyy 117 -9.686484 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349196D+00 MO Center= 2.4D+00, 2.7D-05, 2.8D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.535206 2 Br px 70 16.397887 2 Br px 109 -10.828968 2 Br fxxx 112 -10.852476 2 Br fxyy 114 -10.852516 2 Br fxzz 119 -8.083825 2 Br fxxx 122 -8.013881 2 Br fxyy 124 -8.013846 2 Br fxzz 76 -7.315919 2 Br px 62 -4.899261 2 Br s Vector 120 Occ=0.000000D+00 E= 4.927282D+00 MO Center= -9.6D-01, -7.2D-09, -7.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.062069 1 Pb s 4 -29.255723 1 Pb s 37 -19.694203 1 Pb dyy 39 -19.694169 1 Pb dzz 34 -19.207833 1 Pb dxx 5 -17.025369 1 Pb s 3 13.272857 1 Pb s 28 -11.316733 1 Pb dxx 31 -11.212539 1 Pb dyy 33 -11.212673 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.034006D+00 MO Center= 2.1D+00, -5.4D-08, -5.5D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.286429 2 Br s 65 41.251753 2 Br s 62 35.901037 2 Br s 64 -20.627741 2 Br s 97 -18.456959 2 Br dxx 100 -18.330754 2 Br dyy 102 -18.330751 2 Br dzz 94 -13.289937 2 Br dyy 96 -13.289941 2 Br dzz 91 -13.220380 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514174D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.405821 1 Pb s 6 -37.175352 1 Pb s 5 29.360069 1 Pb s 3 -19.045275 1 Pb s 22 -16.194598 1 Pb dxx 25 -16.180330 1 Pb dyy 27 -16.180320 1 Pb dzz 37 8.892611 1 Pb dyy 39 8.892604 1 Pb dzz 34 8.662270 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901375D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176889 1 Pb py 15 -1.145157 1 Pb pz 8 -1.031013 1 Pb py 9 1.003214 1 Pb pz 41 -0.705272 1 Pb fxxy 46 -0.704475 1 Pb fyyy 48 -0.704245 1 Pb fyzz 42 0.686256 1 Pb fxxz 47 0.685238 1 Pb fyyz 49 0.685487 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902140D+01 MO Center= -1.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178226 1 Pb pz 14 1.146458 1 Pb py 9 -1.031116 1 Pb pz 8 -1.003314 1 Pb py 42 -0.705902 1 Pb fxxz 47 -0.705250 1 Pb fyyz 49 -0.705084 1 Pb fzzz 41 -0.686869 1 Pb fxxy 46 -0.686068 1 Pb fyyy 48 -0.686249 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904030D+01 MO Center= -1.1D+00, 2.4D-09, 2.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720247 1 Pb px 7 -1.439704 1 Pb px 6 -1.387278 1 Pb s 40 -1.011790 1 Pb fxxx 43 -1.011983 1 Pb fxyy 45 -1.011992 1 Pb fxzz 10 0.927114 1 Pb px 50 -0.925998 1 Pb fxxx 53 -0.927408 1 Pb fxyy 55 -0.927403 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677134D+01 MO Center= -1.1D+00, -4.8D-09, -4.8D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.901527 1 Pb s 5 25.647945 1 Pb s 22 -14.748449 1 Pb dxx 25 -14.743496 1 Pb dyy 27 -14.743494 1 Pb dzz 6 -14.596728 1 Pb s 2 -14.152091 1 Pb s 3 -10.631802 1 Pb s 1 6.410236 1 Pb s 37 3.487718 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849855D+01 MO Center= 2.1D+00, 1.0D-10, 1.0D-10, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587916 2 Br s 85 -15.974344 2 Br dxx 88 -15.973408 2 Br dyy 90 -15.973408 2 Br dzz 61 15.314102 2 Br s 64 13.081413 2 Br s 63 5.271494 2 Br s 91 -4.103574 2 Br dxx 94 -4.109250 2 Br dyy 96 -4.109250 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323916D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.204575 1 Pb s 5 11.031140 1 Pb s 2 -7.499627 1 Pb s 22 -6.373116 1 Pb dxx 25 -6.371459 1 Pb dyy 27 -6.371459 1 Pb dzz 6 -5.121442 1 Pb s 1 4.916620 1 Pb s 3 -4.035832 1 Pb s 37 1.223073 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856363D+02 MO Center= 2.1D+00, -5.4D-12, -5.6D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025554 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359280D+01 MO Center= 2.1D+00, -5.5D-09, -5.7D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050551 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741557D+01 MO Center= 2.1D+00, -1.4D-10, -1.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741467D+01 MO Center= 2.1D+00, -1.8D-10, -1.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716979 2 Br py 69 -0.697674 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741449D+01 MO Center= 2.1D+00, 5.1D-09, 5.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716979 2 Br pz 68 0.697674 2 Br py Vector 6 Occ=1.000000D+00 E=-9.246897D+00 MO Center= 2.1D+00, -9.1D-08, -9.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943971 2 Br s 64 0.059299 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.069908D+00 MO Center= 2.1D+00, -3.3D-08, -3.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023685 2 Br px 73 0.093192 2 Br px 112 -0.034899 2 Br fxyy 114 -0.034901 2 Br fxzz 109 -0.033826 2 Br fxxx 76 0.027287 2 Br px 119 -0.025251 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.060805D+00 MO Center= 2.1D+00, -3.2D-08, -3.2D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726473 2 Br py 72 -0.706914 2 Br pz 74 0.051528 2 Br py 75 -0.050141 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060287D+00 MO Center= 2.1D+00, 4.6D-08, 4.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726418 2 Br pz 71 0.706860 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968832D+00 MO Center= -1.1D+00, 4.8D-09, 4.6D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000216 1 Pb s 2 0.961987 1 Pb s 4 -0.415553 1 Pb s 1 -0.295776 1 Pb s 6 -0.190571 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044979 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040918 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771401D+00 MO Center= -1.1D+00, -2.8D-09, -2.4D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802440 1 Pb py 12 -0.780831 1 Pb pz 8 -0.201279 1 Pb py 9 0.195859 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770829D+00 MO Center= -1.1D+00, 4.6D-09, 4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280860 1 Pb px 13 0.025490 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754381D+00 MO Center= -1.1D+00, -1.2D-08, -1.3D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803960 1 Pb pz 11 0.782311 1 Pb py 9 -0.201609 1 Pb pz 8 -0.196181 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107379D+00 MO Center= 2.1D+00, 1.1D-08, 1.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971331 2 Br dxx 88 -0.485973 2 Br dyy 90 -0.485351 2 Br dzz 91 0.064462 2 Br dxx 94 -0.045270 2 Br dyy 96 -0.045222 2 Br dzz 65 0.038961 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102213D+00 MO Center= 2.1D+00, 4.5D-09, 4.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206100 2 Br dxy 87 -1.173627 2 Br dxz 92 0.089138 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.101798D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206125 2 Br dxz 86 1.173652 2 Br dxy 93 0.089073 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 2.4D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045896 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090182D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681234 2 Br dyz 95 0.126646 2 Br dyz 90 0.029534 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216685D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791478 1 Pb dxx 26 0.786328 1 Pb dyz 25 -0.406391 1 Pb dyy 27 -0.384923 1 Pb dzz 28 0.127962 1 Pb dxx 32 0.122800 1 Pb dyz 31 -0.062288 1 Pb dyy 33 -0.058935 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216228D+00 MO Center= -1.1D+00, 2.9D-08, 3.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134107 1 Pb dxy 24 -1.103567 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172792 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199458D+00 MO Center= -1.1D+00, 6.2D-08, 6.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794472 1 Pb dyy 27 -0.794472 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043380 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199094D+00 MO Center= -1.1D+00, 1.8D-07, 1.9D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138898 1 Pb dxz 23 1.108229 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194328D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378557 1 Pb dyz 22 -0.456994 1 Pb dxx 27 0.244351 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203335 1 Pb dyz 6 -0.093558 1 Pb s 28 -0.058708 1 Pb dxx 33 0.046012 1 Pb dzz 31 0.040460 1 Pb dyy 3 0.026934 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -3.4D-07, -3.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600807 2 Br s 65 0.305370 2 Br s 64 0.265419 2 Br s 5 0.043269 1 Pb s 22 -0.042779 1 Pb dxx 3 -0.040654 1 Pb s 62 -0.035624 2 Br s 73 -0.029872 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395593D-01 MO Center= -9.8D-01, 2.0D-06, 2.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407855 1 Pb s 3 -0.716652 1 Pb s 5 0.490631 1 Pb s 2 0.446543 1 Pb s 4 -0.320090 1 Pb s 37 -0.241613 1 Pb dyy 39 -0.241580 1 Pb dzz 34 -0.229174 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095300 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482805D-01 MO Center= 2.0D+00, -2.7D-07, -2.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285130 2 Br py 75 -0.277454 2 Br pz 77 0.251377 2 Br py 78 -0.244609 2 Br pz 80 0.177654 2 Br py 81 -0.172872 2 Br pz 71 -0.077060 2 Br py 72 0.074985 2 Br pz 120 0.075359 2 Br fxxy 121 -0.073331 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466327D-01 MO Center= 2.0D+00, 1.3D-06, 1.3D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295697 2 Br pz 74 0.287737 2 Br py 78 0.249187 2 Br pz 77 0.242478 2 Br py 81 0.178827 2 Br pz 80 0.174012 2 Br py 72 -0.071741 2 Br pz 121 0.070201 2 Br fxxz 71 -0.069810 2 Br py 120 0.068311 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781592D-01 MO Center= 1.3D+00, 6.9D-07, 7.0D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315726 1 Pb px 76 -0.291413 2 Br px 6 -0.275490 1 Pb s 79 -0.216010 2 Br px 10 -0.201058 1 Pb px 73 -0.198341 2 Br px 70 0.148055 2 Br px 119 -0.117027 2 Br fxxx 13 0.114198 1 Pb px 3 0.103623 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912970D-01 MO Center= -1.0D+00, 1.4D-06, 1.5D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485421 1 Pb py 18 -0.472347 1 Pb pz 11 -0.287031 1 Pb py 12 0.279301 1 Pb pz 20 0.182701 1 Pb py 21 -0.177781 1 Pb pz 14 0.164996 1 Pb py 15 -0.160552 1 Pb pz 8 0.060609 1 Pb py 74 -0.059500 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726244D-01 MO Center= -1.1D+00, 5.6D-06, 5.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629712 1 Pb py 12 -0.268173 1 Pb pz 11 -0.260951 1 Pb py 21 0.199582 1 Pb pz 20 0.194207 1 Pb py 15 0.184630 1 Pb pz 14 0.179659 1 Pb py 57 -0.165080 1 Pb fyyz 58 -0.163450 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464481D-01 MO Center= -5.3D-01, -8.8D-06, -9.1D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929379 1 Pb s 16 0.677516 1 Pb px 10 -0.357698 1 Pb px 19 0.340934 1 Pb px 79 0.303228 2 Br px 65 -0.261972 2 Br s 34 -0.246863 1 Pb dxx 37 -0.206944 1 Pb dyy 39 -0.207527 1 Pb dzz 13 0.199714 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357550D-01 MO Center= -1.2D-01, 3.0D-05, 3.1D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.881757 1 Pb s 66 -3.046692 2 Br s 5 -1.123442 1 Pb s 39 -1.099282 1 Pb dzz 37 -1.090410 1 Pb dyy 82 0.806820 2 Br px 34 -0.796480 1 Pb dxx 106 0.734288 2 Br dyy 108 0.733632 2 Br dzz 103 0.594939 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770627D-02 MO Center= 3.1D+00, 1.4D-04, 1.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759545 1 Pb s 66 1.462534 2 Br s 82 0.923849 2 Br px 5 -0.707374 1 Pb s 73 -0.671461 2 Br px 79 -0.638724 2 Br px 39 -0.631174 1 Pb dzz 37 -0.622712 1 Pb dyy 119 0.329527 2 Br fxxx 38 -0.310111 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.304003D-02 MO Center= 1.7D+00, 7.0D-06, 7.2D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920019 2 Br py 84 -0.895592 2 Br pz 80 -0.639391 2 Br py 81 0.622394 2 Br pz 74 -0.501044 2 Br py 75 0.487695 2 Br pz 17 -0.328663 1 Pb py 18 0.319876 1 Pb pz 125 0.255808 2 Br fyyy 127 0.256219 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288588D-02 MO Center= 1.6D+00, -1.5D-04, -1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.918477 2 Br pz 83 0.894089 2 Br py 81 -0.582167 2 Br pz 80 -0.566731 2 Br py 36 0.455010 1 Pb dxz 35 0.442852 1 Pb dxy 75 -0.377789 2 Br pz 74 -0.367804 2 Br py 126 0.200627 2 Br fyyz 128 0.201473 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504538D-02 MO Center= -1.7D+00, -3.1D-05, -3.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674334 1 Pb px 16 -0.892736 1 Pb px 103 -0.675682 2 Br dxx 79 0.606864 2 Br px 6 0.595915 1 Pb s 10 0.252896 1 Pb px 73 0.253174 2 Br px 66 0.239663 2 Br s 122 -0.237925 2 Br fxyy 124 -0.238081 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683834D-02 MO Center= -1.3D+00, -2.2D-05, -2.2D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018622 1 Pb py 21 -0.991205 1 Pb pz 17 -0.821106 1 Pb py 18 0.799005 1 Pb pz 35 -0.621890 1 Pb dxy 36 0.605154 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334791 2 Br dxz 83 -0.267981 2 Br py 84 0.260764 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909963D-02 MO Center= -7.4D-01, -3.8D-06, -3.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793412 1 Pb dxz 35 0.772056 1 Pb dxy 21 -0.680971 1 Pb pz 20 -0.662648 1 Pb py 18 0.508722 1 Pb pz 17 0.495035 1 Pb py 105 -0.414010 2 Br dxz 104 -0.402867 2 Br dxy 81 0.266659 2 Br pz 80 0.259481 2 Br py Vector 39 Occ=0.000000D+00 E=-3.804943D-02 MO Center= -6.9D-01, 2.3D-05, 2.3D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925893 1 Pb dyy 39 -0.925812 1 Pb dzz 106 0.236106 2 Br dyy 108 -0.236094 2 Br dzz 31 -0.201018 1 Pb dyy 33 0.201018 1 Pb dzz 25 -0.145018 1 Pb dyy 27 0.145020 1 Pb dzz 38 0.050645 1 Pb dyz 122 -0.035259 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.571821D-02 MO Center= -3.8D-01, 2.4D-05, 2.5D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726860 1 Pb dyz 6 -1.283227 1 Pb s 5 0.831322 1 Pb s 66 -0.692303 2 Br s 39 0.603755 1 Pb dzz 82 0.576778 2 Br px 37 0.556511 1 Pb dyy 107 0.454419 2 Br dyz 32 -0.365961 1 Pb dyz 34 0.344892 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265432D-02 MO Center= 9.0D-01, -1.3D-05, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800196 1 Pb py 21 0.778652 1 Pb pz 17 0.730444 1 Pb py 18 -0.710779 1 Pb pz 35 -0.653362 1 Pb dxy 36 0.635771 1 Pb dxz 83 0.566620 2 Br py 84 -0.551363 2 Br pz 104 0.504672 2 Br dxy 105 -0.491085 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.601722D-03 MO Center= 4.0D-01, 2.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015011 1 Pb pz 20 0.987683 1 Pb py 18 -0.838811 1 Pb pz 17 -0.816225 1 Pb py 84 -0.595390 2 Br pz 83 -0.579361 2 Br py 36 0.515087 1 Pb dxz 35 0.501218 1 Pb dxy 105 -0.364980 2 Br dxz 104 -0.355152 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904508D-02 MO Center= 2.7D-01, -5.7D-06, -5.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364482 1 Pb s 65 -2.166025 2 Br s 37 -1.930733 1 Pb dyy 39 -1.922951 1 Pb dzz 5 -1.834258 1 Pb s 82 -0.799117 2 Br px 16 0.685423 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463063 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985195D-02 MO Center= 1.7D+00, 3.6D-06, 3.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792101 2 Br dyy 108 -0.792122 2 Br dzz 37 -0.419821 1 Pb dyy 39 0.419846 1 Pb dzz 94 0.099086 2 Br dyy 96 -0.099089 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081643 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143020D-02 MO Center= 1.5D+00, 3.8D-06, 3.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532549 2 Br dyz 38 -0.890799 1 Pb dyz 65 0.549495 2 Br s 6 -0.435493 1 Pb s 66 0.321233 2 Br s 106 -0.231974 2 Br dyy 37 0.217188 1 Pb dyy 39 0.192827 1 Pb dzz 95 0.191585 2 Br dyz 108 -0.190054 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238627D-02 MO Center= 1.5D+00, -5.7D-05, -5.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173671 1 Pb s 66 2.088424 2 Br s 65 1.883710 2 Br s 103 -1.779149 2 Br dxx 34 -1.571996 1 Pb dxx 5 -1.334283 1 Pb s 16 1.247630 1 Pb px 19 -1.095880 1 Pb px 37 -0.969904 1 Pb dyy 39 -0.967599 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135695D-01 MO Center= 1.1D+00, -2.1D-04, -2.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687190 1 Pb s 66 5.584727 2 Br s 5 -3.648384 1 Pb s 65 3.293836 2 Br s 37 -2.915201 1 Pb dyy 39 -2.912767 1 Pb dzz 34 -2.700605 1 Pb dxx 106 -2.466817 2 Br dyy 108 -2.468425 2 Br dzz 103 -1.598299 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137581D-01 MO Center= 8.5D-01, 1.7D-04, 1.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405954 1 Pb dxz 35 1.368106 1 Pb dxy 105 1.350933 2 Br dxz 104 1.314566 2 Br dxy 84 -0.473880 2 Br pz 83 -0.461123 2 Br py 21 0.441088 1 Pb pz 20 0.429213 1 Pb py 30 -0.276707 1 Pb dxz 29 -0.269258 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200474D-01 MO Center= 7.6D-01, -3.4D-06, -3.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374985 1 Pb dxy 36 -1.337971 1 Pb dxz 104 1.295459 2 Br dxy 105 -1.260585 2 Br dxz 83 -0.506292 2 Br py 20 0.491883 1 Pb py 84 0.492663 2 Br pz 21 -0.478642 1 Pb pz 74 0.332854 2 Br py 75 -0.323893 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432831D-01 MO Center= 1.4D+00, 4.1D-05, 4.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142626 1 Pb s 34 -4.186172 1 Pb dxx 5 -3.801742 1 Pb s 37 -2.587743 1 Pb dyy 39 -2.585924 1 Pb dzz 65 -2.028171 2 Br s 103 1.889580 2 Br dxx 73 1.670256 2 Br px 66 -1.333889 2 Br s 82 -1.190345 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815003D-01 MO Center= 1.9D+00, 1.7D-06, 1.7D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880064 2 Br py 81 -2.802423 2 Br pz 74 2.258306 2 Br py 75 -2.197424 2 Br pz 125 -1.576720 2 Br fyyy 127 -1.574670 2 Br fyzz 126 1.532048 2 Br fyyz 128 1.534271 2 Br fzzz 120 -1.514442 2 Br fxxy 121 1.473615 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823733D-01 MO Center= 2.0D+00, 3.1D-05, 3.2D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912275 2 Br pz 80 2.833769 2 Br py 75 2.304303 2 Br pz 74 2.242188 2 Br py 126 -1.602191 2 Br fyyz 128 -1.599856 2 Br fzzz 125 -1.556663 2 Br fyyy 127 -1.559199 2 Br fyzz 121 -1.538754 2 Br fxxz 120 -1.497275 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723847D-01 MO Center= 2.3D-01, -8.7D-06, -9.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.195186 1 Pb s 79 -5.768434 2 Br px 34 -4.828901 1 Pb dxx 5 -4.159456 1 Pb s 37 -2.688517 1 Pb dyy 39 -2.687393 1 Pb dzz 73 -2.681208 2 Br px 103 2.405485 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277005 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174697D-01 MO Center= -1.1D+00, -9.8D-07, -1.0D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377634 1 Pb pz 17 3.286734 1 Pb py 52 -1.752401 1 Pb fxxz 51 -1.705240 1 Pb fxxy 59 -1.575835 1 Pb fzzz 56 -1.536911 1 Pb fyyy 57 -1.451681 1 Pb fyyz 58 -1.402155 1 Pb fyzz 21 -1.219760 1 Pb pz 20 -1.186932 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227288D-01 MO Center= -2.5D-01, 4.3D-06, 4.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.178054 1 Pb px 79 3.413695 2 Br px 6 -3.253253 1 Pb s 65 -3.223258 2 Br s 34 2.886519 1 Pb dxx 50 -2.014271 1 Pb fxxx 5 1.939962 1 Pb s 53 -1.164835 1 Pb fxyy 55 -1.167720 1 Pb fxzz 122 -1.041857 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490313D-01 MO Center= -1.1D+00, -7.8D-08, -7.7D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269572 1 Pb py 18 -3.181579 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.642993 1 Pb fxxz 58 -1.564105 1 Pb fyzz 57 1.536251 1 Pb fyyz 56 -1.395096 1 Pb fyyy 59 1.352803 1 Pb fzzz 20 -1.109816 1 Pb py 21 1.079948 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208962D-01 MO Center= 6.2D-01, 1.0D-06, 1.0D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314665 2 Br fxxy 121 -1.279260 2 Br fxxz 51 1.082090 1 Pb fxxy 52 -1.052949 1 Pb fxxz 104 0.952922 2 Br dxy 105 -0.927260 2 Br dxz 74 -0.827289 2 Br py 75 0.805008 2 Br pz 98 -0.778454 2 Br dxy 99 0.757490 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292650D-01 MO Center= 8.8D-01, 4.5D-05, 4.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303303 2 Br fxxz 120 1.268205 2 Br fxxy 105 1.078593 2 Br dxz 104 1.049545 2 Br dxy 52 0.982871 1 Pb fxxz 99 -0.961887 2 Br dxz 51 0.956402 1 Pb fxxy 98 -0.935983 2 Br dxy 75 -0.822807 2 Br pz 74 -0.800650 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386729D-01 MO Center= 1.3D-01, -1.8D-05, -1.9D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853791 1 Pb px 54 2.541321 1 Pb fxyz 79 1.593417 2 Br px 103 -1.275119 2 Br dxx 53 -1.115670 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046250 1 Pb fxzz 34 0.950555 1 Pb dxx 101 -0.910537 2 Br dyz 123 -0.835313 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437119D-01 MO Center= 1.2D-02, -2.0D-06, -2.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426625 1 Pb fxyy 55 -1.426669 1 Pb fxzz 100 -0.603088 2 Br dyy 102 0.603092 2 Br dzz 122 -0.481664 2 Br fxyy 124 0.481652 2 Br fxzz 106 0.396038 2 Br dyy 108 -0.396022 2 Br dzz 43 0.217634 1 Pb fxyy 45 -0.217641 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546807D-01 MO Center= 8.7D-01, -1.5D-05, -1.6D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004594 1 Pb px 6 3.090622 1 Pb s 79 2.042438 2 Br px 103 -1.839641 2 Br dxx 55 -1.537332 1 Pb fxzz 53 -1.503099 1 Pb fxyy 65 -1.348823 2 Br s 5 -1.268884 1 Pb s 54 -1.254696 1 Pb fxyz 97 1.256938 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730684D-01 MO Center= -8.1D-01, -2.3D-06, -2.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475684 1 Pb fyyz 58 -1.351055 1 Pb fyzz 59 -0.586223 1 Pb fzzz 56 0.547344 1 Pb fyyy 98 0.468460 2 Br dxy 99 -0.455612 2 Br dxz 104 -0.414932 2 Br dxy 105 0.403554 2 Br dxz 47 0.227000 1 Pb fyyz 48 -0.207298 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731616D-01 MO Center= -8.9D-01, -1.7D-06, -1.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630785 1 Pb fyzz 57 1.507994 1 Pb fyyz 56 -0.463101 1 Pb fyyy 59 -0.419884 1 Pb fzzz 99 0.378572 2 Br dxz 98 0.368090 2 Br dxy 105 -0.331576 2 Br dxz 104 -0.322392 2 Br dxy 48 0.260788 1 Pb fyzz 47 0.241632 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796843D-01 MO Center= 1.4D+00, 3.7D-06, 3.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984932 2 Br dyy 102 -0.984918 2 Br dzz 53 0.885670 1 Pb fxyy 55 -0.885835 1 Pb fxzz 106 -0.824704 2 Br dyy 108 0.824808 2 Br dzz 122 -0.493290 2 Br fxyy 124 0.493297 2 Br fxzz 43 0.137844 1 Pb fxyy 45 -0.137871 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802392D-01 MO Center= 1.4D+00, 1.5D-06, 1.5D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931816 2 Br dyz 54 1.793474 1 Pb fxyz 107 -1.621087 2 Br dyz 123 -0.998344 2 Br fxyz 6 -0.552608 1 Pb s 16 -0.461791 1 Pb px 65 0.300713 2 Br s 44 0.277891 1 Pb fxyz 89 -0.263967 2 Br dyz 97 -0.258375 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880090D-01 MO Center= 1.3D+00, -1.2D-06, -1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446825 2 Br dxy 99 -1.407866 2 Br dxz 104 -1.191132 2 Br dxy 105 1.159058 2 Br dxz 56 -0.488003 1 Pb fyyy 59 0.488978 1 Pb fzzz 74 -0.457005 2 Br py 51 0.453078 1 Pb fxxy 75 0.444701 2 Br pz 52 -0.440879 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938498D-01 MO Center= 1.2D+00, 9.5D-07, 9.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365052 2 Br dxz 98 1.328296 2 Br dxy 105 -1.106117 2 Br dxz 104 -1.076333 2 Br dxy 58 -0.706604 1 Pb fyzz 57 -0.692454 1 Pb fyyz 121 0.608370 2 Br fxxz 120 0.591987 2 Br fxxy 52 0.571601 1 Pb fxxz 51 0.556209 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963954D-01 MO Center= 1.3D+00, -2.0D-05, -2.0D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458695 2 Br s 73 3.955716 2 Br px 6 2.799126 1 Pb s 97 -2.640637 2 Br dxx 119 -2.358665 2 Br fxxx 70 2.076055 2 Br px 64 -2.038107 2 Br s 66 2.021814 2 Br s 79 1.834925 2 Br px 106 -1.772824 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.356283D-01 MO Center= 2.1D+00, 2.6D-06, 2.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881528 2 Br fyzz 126 1.860431 2 Br fyyz 125 0.604508 2 Br fyyy 128 -0.596043 2 Br fzzz 117 0.251258 2 Br fyzz 116 -0.247655 2 Br fyyz 115 -0.094636 2 Br fyyy 118 0.094125 2 Br fzzz 58 0.080045 1 Pb fyzz 57 -0.078702 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.356293D-01 MO Center= 2.1D+00, 2.5D-06, 2.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.848945 2 Br fyyz 127 1.825602 2 Br fyzz 128 -0.637087 2 Br fzzz 125 -0.630866 2 Br fyyy 116 -0.266881 2 Br fyyz 117 -0.264355 2 Br fyzz 57 -0.089226 1 Pb fyyz 58 -0.088529 1 Pb fyzz 118 0.079011 2 Br fzzz 115 0.077424 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.388558D-01 MO Center= 1.8D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.021934 2 Br fxyy 124 -2.021486 2 Br fxzz 53 0.620391 1 Pb fxyy 55 -0.619863 1 Pb fxzz 112 -0.265648 2 Br fxyy 114 0.266359 2 Br fxzz 43 0.154756 1 Pb fxyy 45 -0.154597 1 Pb fxzz 123 0.128098 2 Br fxyz 31 0.127010 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.389418D-01 MO Center= 1.8D+00, 2.5D-06, 2.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.032236 2 Br fxyz 6 -1.387921 1 Pb s 54 1.238188 1 Pb fxyz 5 0.629965 1 Pb s 65 -0.562230 2 Br s 113 -0.530199 2 Br fxyz 34 0.424188 1 Pb dxx 39 0.353468 1 Pb dzz 37 0.351354 1 Pb dyy 44 0.307845 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.217768D-01 MO Center= -3.5D-01, 4.6D-06, 4.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.230250 1 Pb s 5 -28.146460 1 Pb s 34 -16.617842 1 Pb dxx 37 -16.136057 1 Pb dyy 39 -16.138054 1 Pb dzz 65 13.236166 2 Br s 64 -3.940716 2 Br s 28 -3.687342 1 Pb dxx 31 -3.620475 1 Pb dyy 33 -3.615197 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.543289D-01 MO Center= 2.2D+00, -1.7D-04, -1.7D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.347588 1 Pb s 65 -19.887367 2 Br s 5 -11.217397 1 Pb s 34 -7.032147 1 Pb dxx 64 6.177409 2 Br s 37 -5.986054 1 Pb dyy 39 -5.987907 1 Pb dzz 73 5.004067 2 Br px 97 5.008528 2 Br dxx 100 4.978359 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.668581D-01 MO Center= 1.3D+00, 3.0D-06, 2.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.158847 2 Br py 120 -3.138341 2 Br fxxy 75 -3.071866 2 Br pz 121 3.052093 2 Br fxxz 71 1.660802 2 Br py 72 -1.615069 2 Br pz 125 -1.058536 2 Br fyyy 127 -1.059303 2 Br fyzz 126 1.030166 2 Br fyyz 128 1.029322 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.669756D-01 MO Center= 1.0D+00, 2.5D-04, 2.6D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.513158 2 Br pz 74 3.416850 2 Br py 121 -3.191877 2 Br fxxz 120 -3.104222 2 Br fxxy 72 1.851042 2 Br pz 71 1.800301 2 Br py 126 -1.252129 2 Br fyyz 128 -1.252077 2 Br fzzz 125 -1.217786 2 Br fyyy 127 -1.217854 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.729123D-01 MO Center= -1.2D+00, -2.4D-05, -2.4D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.746771 1 Pb s 65 -6.114989 2 Br s 5 -4.825431 1 Pb s 73 -2.929078 2 Br px 37 -2.862712 1 Pb dyy 39 -2.855119 1 Pb dzz 16 2.793730 1 Pb px 53 -1.892520 1 Pb fxyy 55 -1.894561 1 Pb fxzz 28 -1.647026 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832141D-01 MO Center= -1.1D+00, -5.6D-06, -5.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489100 1 Pb dyy 33 -1.489076 1 Pb dzz 37 -0.845285 1 Pb dyy 39 0.845400 1 Pb dzz 25 -0.709442 1 Pb dyy 27 0.709441 1 Pb dzz 122 -0.271092 2 Br fxyy 124 0.271098 2 Br fxzz 106 0.123929 2 Br dyy 108 -0.123940 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.871726D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.908718 1 Pb s 32 -2.937205 1 Pb dyz 5 -2.047867 1 Pb s 34 -1.707399 1 Pb dxx 38 1.679725 1 Pb dyz 26 1.395622 1 Pb dyz 37 -1.253600 1 Pb dyy 39 -1.207751 1 Pb dzz 73 0.725953 2 Br px 65 0.644072 2 Br s Vector 80 Occ=0.000000D+00 E= 8.052771D-01 MO Center= 1.2D+00, 1.1D-06, 1.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.981099 2 Br py 75 -5.815023 2 Br pz 125 -3.187380 2 Br fyyy 71 3.168889 2 Br py 127 -3.178143 2 Br fyzz 128 3.099083 2 Br fzzz 72 -3.080898 2 Br pz 126 3.089062 2 Br fyyz 80 2.559439 2 Br py 81 -2.488330 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.054069D-01 MO Center= 1.4D+00, -3.7D-05, -3.8D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934330 2 Br pz 74 5.769462 2 Br py 126 -3.229474 2 Br fyyz 128 -3.220929 2 Br fzzz 72 3.145559 2 Br pz 125 -3.131252 2 Br fyyy 127 -3.140548 2 Br fyzz 71 3.058170 2 Br py 81 2.589245 2 Br pz 80 2.517353 2 Br py Vector 82 Occ=0.000000D+00 E= 8.282719D-01 MO Center= -2.2D-01, -4.2D-07, -4.2D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.283002 2 Br py 75 -4.167429 2 Br pz 125 -2.306087 2 Br fyyy 127 -2.302509 2 Br fyzz 71 2.255888 2 Br py 126 2.240086 2 Br fyyz 128 2.243963 2 Br fzzz 72 -2.195016 2 Br pz 80 2.063358 2 Br py 81 -2.007684 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.303528D-01 MO Center= -2.6D-01, 9.1D-06, 9.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.116288 2 Br pz 74 4.005214 2 Br py 72 2.165318 2 Br pz 126 -2.163230 2 Br fyyz 128 -2.160318 2 Br fzzz 71 2.106889 2 Br py 125 -2.101936 2 Br fyyy 127 -2.105104 2 Br fyzz 121 -2.000138 2 Br fxxz 81 1.950179 2 Br pz Vector 84 Occ=0.000000D+00 E= 8.912106D-01 MO Center= 1.6D+00, -1.2D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.111203 2 Br px 79 7.625981 2 Br px 122 -6.437151 2 Br fxyy 124 -6.437889 2 Br fxzz 6 -5.724238 1 Pb s 70 4.301015 2 Br px 34 4.118243 1 Pb dxx 119 -3.940006 2 Br fxxx 103 -3.748044 2 Br dxx 16 3.384499 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.033736D+00 MO Center= 4.2D-01, -7.2D-06, -7.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.688997 1 Pb s 5 -8.227282 1 Pb s 37 -4.494730 1 Pb dyy 39 -4.494917 1 Pb dzz 34 -4.178657 1 Pb dxx 16 3.064569 1 Pb px 73 -2.342194 2 Br px 53 -1.925718 1 Pb fxyy 55 -1.926237 1 Pb fxzz 119 1.818632 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320775D+00 MO Center= -1.1D+00, -3.0D-06, -3.1D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095932 1 Pb pz 14 3.985793 1 Pb py 52 -3.379171 1 Pb fxxz 59 -3.371279 1 Pb fzzz 57 -3.347144 1 Pb fyyz 51 -3.288307 1 Pb fxxy 56 -3.281305 1 Pb fyyy 58 -3.255109 1 Pb fyzz 18 2.794889 1 Pb pz 17 2.719738 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328886D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035925 1 Pb py 15 -3.927404 1 Pb pz 58 -3.400468 1 Pb fyzz 51 -3.378266 1 Pb fxxy 56 -3.379427 1 Pb fyyy 57 3.310804 1 Pb fyyz 52 3.287428 1 Pb fxxz 59 3.287966 1 Pb fzzz 17 2.871483 1 Pb py 18 -2.794270 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389398D+00 MO Center= 6.4D-02, -4.6D-06, -4.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 30.345816 2 Br s 64 -9.023454 2 Br s 100 -8.973781 2 Br dyy 102 -8.973709 2 Br dzz 97 -8.829116 2 Br dxx 6 7.301850 1 Pb s 13 -4.846527 1 Pb px 50 4.152986 1 Pb fxxx 53 4.094001 1 Pb fxyy 55 4.093146 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415133D+00 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.894146 2 Br s 6 17.679389 1 Pb s 64 -15.959380 2 Br s 97 -15.630338 2 Br dxx 100 -15.271142 2 Br dyy 102 -15.271145 2 Br dzz 103 -7.402628 2 Br dxx 106 -7.075824 2 Br dyy 108 -7.075820 2 Br dzz 66 5.802234 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795734D+00 MO Center= 9.1D-01, 3.5D-06, 3.5D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.315140 2 Br fxxy 111 -1.279729 2 Br fxxz 41 1.140494 1 Pb fxxy 92 -1.129436 2 Br dxy 42 -1.109784 1 Pb fxxz 93 1.099024 2 Br dxz 98 1.090080 2 Br dxy 99 -1.060728 2 Br dxz 120 -0.854534 2 Br fxxy 121 0.831524 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801802D+00 MO Center= 1.0D+00, 7.7D-06, 7.9D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.320178 2 Br fxxz 110 1.284629 2 Br fxxy 93 -1.202388 2 Br dxz 92 -1.170011 2 Br dxy 99 1.160045 2 Br dxz 98 1.128808 2 Br dxy 42 1.081165 1 Pb fxxz 41 1.052053 1 Pb fxxy 121 -0.846905 2 Br fxxz 120 -0.824101 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806571D+00 MO Center= 6.7D-01, 1.6D-07, 1.6D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.886944 1 Pb s 113 -4.063974 2 Br fxyz 44 2.811673 1 Pb fxyz 5 -2.708438 1 Pb s 65 -2.658523 2 Br s 123 2.516968 2 Br fxyz 34 -2.032727 1 Pb dxx 37 -1.935000 1 Pb dyy 39 -1.933224 1 Pb dzz 54 -1.431336 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807396D+00 MO Center= 7.0D-01, -1.8D-06, -1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.071487 2 Br fxyy 114 -2.071875 2 Br fxzz 43 -1.405719 1 Pb fxyy 45 1.405564 1 Pb fxzz 122 -1.285027 2 Br fxyy 124 1.284636 2 Br fxzz 53 0.714934 1 Pb fxyy 55 -0.714551 1 Pb fxzz 113 0.110517 2 Br fxyz 100 0.098772 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819260D+00 MO Center= 2.0D+00, -7.5D-06, -7.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.357249 2 Br dyy 96 -1.358152 2 Br dzz 100 -1.304748 2 Br dyy 102 1.294512 2 Br dzz 108 -0.522544 2 Br dzz 106 0.517963 2 Br dyy 88 -0.395953 2 Br dyy 90 0.395800 2 Br dzz 43 -0.286527 1 Pb fxyy 45 0.287847 1 Pb fxzz Vector 95 Occ=0.000000D+00 E= 1.819265D+00 MO Center= 2.0D+00, -8.1D-06, -8.4D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.714171 2 Br dyz 6 2.612102 1 Pb s 101 2.598476 2 Br dyz 107 -1.040760 2 Br dyz 65 -0.903667 2 Br s 5 -0.882341 1 Pb s 89 0.791368 2 Br dyz 34 -0.661110 1 Pb dxx 37 -0.641180 1 Pb dyy 39 -0.636853 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844565D+00 MO Center= 6.5D-01, -6.0D-06, -6.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.636653 1 Pb s 5 -18.174259 1 Pb s 65 -16.491305 2 Br s 34 -13.458234 1 Pb dxx 37 -12.910163 1 Pb dyy 39 -12.911198 1 Pb dzz 73 6.639549 2 Br px 100 5.333372 2 Br dyy 102 5.329819 2 Br dzz 4 -5.270714 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848884D+00 MO Center= -2.4D-01, 3.9D-07, 4.0D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.643340 1 Pb fyzz 47 1.506349 1 Pb fyyz 117 1.283352 2 Br fyzz 116 1.178822 2 Br fyyz 58 -0.973367 1 Pb fyzz 57 -0.899003 1 Pb fyyz 127 -0.835894 2 Br fyzz 126 -0.768835 2 Br fyyz 46 -0.572440 1 Pb fyyy 49 -0.527566 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848902D+00 MO Center= -2.4D-01, 2.0D-07, 2.0D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.681398 1 Pb fyyz 48 -1.545647 1 Pb fyzz 116 1.271862 2 Br fyyz 117 -1.166840 2 Br fyzz 57 -0.871548 1 Pb fyyz 126 -0.808084 2 Br fyyz 58 0.794021 1 Pb fyzz 127 0.740060 2 Br fyzz 49 -0.533723 1 Pb fzzz 46 0.487645 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865235D+00 MO Center= 1.3D+00, 2.0D-06, 2.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.188074 2 Br fyzz 116 2.043843 2 Br fyyz 127 -1.416727 2 Br fyzz 126 -1.321431 2 Br fyyz 48 -0.949929 1 Pb fyzz 47 -0.885533 1 Pb fyyz 115 -0.709860 2 Br fyyy 118 -0.661644 2 Br fzzz 58 0.578112 1 Pb fyzz 57 0.541457 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865241D+00 MO Center= 1.3D+00, 1.8D-06, 1.9D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.155505 2 Br fyyz 117 -2.010922 2 Br fyzz 126 -1.450423 2 Br fyyz 127 1.355659 2 Br fyzz 47 -0.984978 1 Pb fyyz 48 0.921054 1 Pb fyzz 118 -0.741113 2 Br fzzz 115 0.693358 2 Br fyyy 57 0.532231 1 Pb fyyz 58 -0.494921 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877631D+00 MO Center= 1.8D+00, 9.0D-07, 9.2D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.646299 2 Br dxy 92 1.623117 2 Br dxy 99 1.602006 2 Br dxz 93 -1.579448 2 Br dxz 74 1.343067 2 Br py 75 -1.306935 2 Br pz 120 -1.205434 2 Br fxxy 121 1.173004 2 Br fxxz 104 0.800751 2 Br dxy 110 0.795576 2 Br fxxy Vector 102 Occ=0.000000D+00 E= 1.880502D+00 MO Center= 1.8D+00, 8.7D-06, 9.0D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.596669 2 Br dxz 93 1.569168 2 Br dxz 98 -1.553708 2 Br dxy 92 1.526946 2 Br dxy 75 1.260215 2 Br pz 121 -1.261609 2 Br fxxz 74 1.226304 2 Br py 120 -1.227661 2 Br fxxy 111 0.935915 2 Br fxxz 110 0.910731 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.897846D+00 MO Center= 4.1D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.912138 2 Br fxyy 114 -1.911824 2 Br fxzz 43 1.589321 1 Pb fxyy 45 -1.589318 1 Pb fxzz 122 -1.368808 2 Br fxyy 124 1.369274 2 Br fxzz 53 -0.998862 1 Pb fxyy 55 0.998394 1 Pb fxzz 100 -0.195981 2 Br dyy 102 0.194645 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898126D+00 MO Center= 3.9D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.075999 1 Pb s 113 -3.787817 2 Br fxyz 44 -3.178513 1 Pb fxyz 5 -2.738219 1 Pb s 123 2.713383 2 Br fxyz 54 1.994195 1 Pb fxyz 37 -1.974646 1 Pb dyy 39 -1.970541 1 Pb dzz 34 -1.960593 1 Pb dxx 65 -1.790530 2 Br s Vector 105 Occ=0.000000D+00 E= 1.946567D+00 MO Center= -1.7D-01, -6.4D-06, -6.6D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.928770 1 Pb s 5 -32.306013 1 Pb s 37 -23.940063 1 Pb dyy 39 -23.940924 1 Pb dzz 34 -23.054337 1 Pb dxx 65 -10.689157 2 Br s 4 -10.214240 1 Pb s 28 -10.212404 1 Pb dxx 31 -10.072171 1 Pb dyy 33 -10.071718 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.009826D+00 MO Center= 4.2D-01, -7.8D-07, -8.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.891735 2 Br fxxy 121 -1.840790 2 Br fxxz 110 -1.708800 2 Br fxxy 111 1.662785 2 Br fxxz 41 1.449077 1 Pb fxxy 42 -1.410055 1 Pb fxxz 51 -1.121521 1 Pb fxxy 52 1.091319 1 Pb fxxz 74 -0.838638 2 Br py 75 0.816047 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016448D+00 MO Center= 3.1D-01, 2.7D-06, 2.8D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.863479 2 Br fxxz 120 1.813300 2 Br fxxy 111 -1.619502 2 Br fxxz 110 -1.575888 2 Br fxxy 42 1.500542 1 Pb fxxz 41 1.460134 1 Pb fxxy 52 -1.139407 1 Pb fxxz 51 -1.108724 1 Pb fxxy 75 -0.900606 2 Br pz 74 -0.876361 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033055D+00 MO Center= 1.6D+00, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.316143 1 Pb s 5 -10.045020 1 Pb s 34 -7.884240 1 Pb dxx 37 -7.579538 1 Pb dyy 39 -7.579707 1 Pb dzz 65 -5.124306 2 Br s 28 -3.518709 1 Pb dxx 4 -3.490147 1 Pb s 31 -3.104520 1 Pb dyy 33 -3.104427 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137852D+00 MO Center= 2.1D+00, 1.5D-07, 1.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438280 2 Br py 75 -18.905650 2 Br pz 71 11.121704 2 Br py 72 -10.816957 2 Br pz 77 -6.458411 2 Br py 78 6.281444 2 Br pz 125 -6.199860 2 Br fyyy 127 -6.197722 2 Br fyzz 126 6.027715 2 Br fyyz 128 6.030039 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138379D+00 MO Center= 2.1D+00, 4.1D-06, 4.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434157 2 Br pz 74 18.901635 2 Br py 72 11.119544 2 Br pz 71 10.814854 2 Br py 78 -6.457175 2 Br pz 77 -6.280240 2 Br py 126 -6.198199 2 Br fyyz 128 -6.196113 2 Br fzzz 125 -6.026272 2 Br fyyy 127 -6.028535 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.193650D+00 MO Center= 5.9D-01, -8.1D-07, -8.3D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.701630 2 Br px 70 9.582723 2 Br px 6 7.257098 1 Pb s 122 -7.058701 2 Br fxyy 124 -7.059330 2 Br fxzz 76 -5.772874 2 Br px 79 5.502809 2 Br px 109 -5.505410 2 Br fxxx 119 -4.830692 2 Br fxxx 112 -3.907558 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240809D+00 MO Center= 1.6D+00, -1.9D-06, -2.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.836471 2 Br px 70 13.014290 2 Br px 65 12.517697 2 Br s 6 -11.789498 1 Pb s 119 -8.227943 2 Br fxxx 76 -7.468633 2 Br px 112 -7.036037 2 Br fxyy 114 -7.036209 2 Br fxzz 122 -6.494528 2 Br fxyy 124 -6.494325 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.871961D+00 MO Center= -1.1D+00, 6.6D-09, 6.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989601 1 Pb pz 14 5.827917 1 Pb py 52 -3.203090 1 Pb fxxz 57 -3.202085 1 Pb fyyz 59 -3.212693 1 Pb fzzz 51 -3.116625 1 Pb fxxy 56 -3.126267 1 Pb fyyy 58 -3.114751 1 Pb fyzz 42 -2.483683 1 Pb fxxz 47 -2.491947 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.874943D+00 MO Center= -1.1D+00, 1.1D-08, 1.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029666 1 Pb py 15 -5.866905 1 Pb pz 58 -3.253245 1 Pb fyzz 51 -3.229678 1 Pb fxxy 56 -3.241913 1 Pb fyyy 57 3.166386 1 Pb fyyz 52 3.142498 1 Pb fxxz 59 3.154085 1 Pb fzzz 41 -2.496706 1 Pb fxxy 46 -2.492881 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938287D+00 MO Center= -1.0D+00, -4.2D-07, -4.4D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.750209 1 Pb px 50 -4.955601 1 Pb fxxx 53 -4.955969 1 Pb fxyy 55 -4.955571 1 Pb fxzz 6 -4.824022 1 Pb s 40 -3.573240 1 Pb fxxx 43 -3.589633 1 Pb fxyy 45 -3.590009 1 Pb fxzz 16 3.309958 1 Pb px 73 -2.488470 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247731D+00 MO Center= 1.7D+00, 6.7D-05, 6.9D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.803334 2 Br px 70 17.001885 2 Br px 109 -11.483271 2 Br fxxx 112 -11.472846 2 Br fxyy 114 -11.472850 2 Br fxzz 122 -8.070663 2 Br fxyy 124 -8.070652 2 Br fxzz 119 -7.992505 2 Br fxxx 76 -7.376823 2 Br px 65 6.111530 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289162D+00 MO Center= 2.1D+00, 1.1D-07, 9.9D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.311816 2 Br py 75 -26.578272 2 Br pz 71 14.584790 2 Br py 72 -14.193070 2 Br pz 110 -9.882951 2 Br fxxy 115 -9.906216 2 Br fyyy 117 -9.905996 2 Br fyzz 111 9.617513 2 Br fxxz 116 9.639924 2 Br fyyz 118 9.640159 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.290109D+00 MO Center= 2.1D+00, -2.0D-04, -2.0D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.307069 2 Br pz 74 26.573649 2 Br py 72 14.582152 2 Br pz 71 14.190501 2 Br py 111 -9.881871 2 Br fxxz 116 -9.904916 2 Br fyyz 118 -9.904783 2 Br fzzz 110 -9.616462 2 Br fxxy 115 -9.638754 2 Br fyyy 117 -9.638902 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315344D+00 MO Center= 2.4D+00, 1.3D-04, 1.4D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.150508 2 Br px 70 13.494877 2 Br px 109 -8.923867 2 Br fxxx 112 -8.944027 2 Br fxyy 114 -8.944022 2 Br fxzz 119 -6.713632 2 Br fxxx 122 -6.616105 2 Br fxyy 124 -6.616109 2 Br fxzz 76 -6.006685 2 Br px 62 -5.602366 2 Br s Vector 120 Occ=0.000000D+00 E= 4.913240D+00 MO Center= -9.6D-01, 1.1D-08, 1.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.899902 1 Pb s 4 -29.220288 1 Pb s 37 -19.416997 1 Pb dyy 39 -19.417293 1 Pb dzz 34 -18.932956 1 Pb dxx 5 -16.645569 1 Pb s 3 13.283024 1 Pb s 28 -11.206209 1 Pb dxx 31 -11.091269 1 Pb dyy 33 -11.090932 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.030861D+00 MO Center= 2.1D+00, -9.2D-08, -9.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.274552 2 Br s 65 41.265494 2 Br s 62 35.889680 2 Br s 64 -20.624155 2 Br s 97 -18.447331 2 Br dxx 100 -18.335353 2 Br dyy 102 -18.335339 2 Br dzz 91 -13.231366 2 Br dxx 94 -13.287068 2 Br dyy 96 -13.287075 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512843D+01 MO Center= -1.0D+00, 1.4D-08, 1.4D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.367563 1 Pb s 6 -37.000828 1 Pb s 5 29.318157 1 Pb s 3 -19.027388 1 Pb s 22 -16.193001 1 Pb dxx 25 -16.178590 1 Pb dyy 27 -16.178577 1 Pb dzz 37 8.851395 1 Pb dyy 39 8.851427 1 Pb dzz 34 8.621784 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901265D+01 MO Center= -1.1D+00, 1.1D-10, -1.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175875 1 Pb py 15 -1.144214 1 Pb pz 8 -1.030967 1 Pb py 9 1.003208 1 Pb pz 41 -0.704907 1 Pb fxxy 46 -0.704053 1 Pb fyyy 48 -0.703959 1 Pb fyzz 42 0.685927 1 Pb fxxz 47 0.684996 1 Pb fyyz 49 0.685098 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901786D+01 MO Center= -1.1D+00, 8.7D-09, 9.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174778 1 Pb pz 14 1.143146 1 Pb py 9 -1.030980 1 Pb pz 8 -1.003220 1 Pb py 42 -0.704589 1 Pb fxxz 47 -0.703835 1 Pb fyyz 49 -0.703745 1 Pb fzzz 41 -0.685618 1 Pb fxxy 46 -0.684794 1 Pb fyyy 48 -0.684891 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903928D+01 MO Center= -1.1D+00, 1.3D-09, 1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.718879 1 Pb px 7 -1.439669 1 Pb px 6 -1.385656 1 Pb s 40 -1.011314 1 Pb fxxx 43 -1.011415 1 Pb fxyy 45 -1.011418 1 Pb fxzz 10 0.927150 1 Pb px 50 -0.925010 1 Pb fxxx 53 -0.926457 1 Pb fxyy 55 -0.926453 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676442D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.887493 1 Pb s 5 25.635453 1 Pb s 22 -14.744467 1 Pb dxx 25 -14.739507 1 Pb dyy 27 -14.739505 1 Pb dzz 6 -14.567886 1 Pb s 2 -14.150307 1 Pb s 3 -10.625771 1 Pb s 1 6.409520 1 Pb s 37 3.480854 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850055D+01 MO Center= 2.1D+00, 7.2D-11, 7.4D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.586910 2 Br s 85 -15.974341 2 Br dxx 88 -15.973365 2 Br dyy 90 -15.973365 2 Br dzz 61 15.313823 2 Br s 64 13.081973 2 Br s 63 5.270263 2 Br s 91 -4.103134 2 Br dxx 94 -4.108967 2 Br dyy 96 -4.108967 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323935D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.202723 1 Pb s 5 11.029379 1 Pb s 2 -7.499512 1 Pb s 22 -6.372644 1 Pb dxx 25 -6.370986 1 Pb dyy 27 -6.370986 1 Pb dzz 6 -5.116951 1 Pb s 1 4.916590 1 Pb s 3 -4.035006 1 Pb s 37 1.222002 1 Pb dyy Line search: step= 1.00 grad=-1.5D-09 hess= 1.2D-09 energy= -2766.675633 mode=accept new step= 1.00 predicted energy= -2766.675633 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -1.05912864 0.00000000 0.00000000 2 Br 35.0000 2.09298805 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 481.8155082465 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -25.6888730958 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756334694 1.96D-04 8.88D-05 349.8 Total DFT energy = -2766.675633469395 One electron energy = -4163.594470728462 Coulomb energy = 1374.693097739069 Exchange-Corr. energy = -107.041835863200 Nuclear repulsion energy = 129.267575383197 Numeric. integr. density = 55.999999782291 Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856398D+02 MO Center= 2.1D+00, -5.5D-12, -5.7D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025633 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359476D+01 MO Center= 2.1D+00, -6.7D-09, -6.9D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050608 2 Br s 85 0.049176 2 Br dxx 88 0.049057 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742296D+01 MO Center= 2.1D+00, 1.2D-09, 1.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741569D+01 MO Center= 2.1D+00, -1.9D-10, -2.0D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716975 2 Br py 69 -0.697677 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741565D+01 MO Center= 2.1D+00, 5.0D-09, 5.1D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716975 2 Br pz 68 0.697677 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251137D+00 MO Center= 2.1D+00, -1.1D-07, -1.2D-07, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.083904D+00 MO Center= 2.1D+00, -1.7D-08, -1.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024813 2 Br px 73 0.095010 2 Br px 112 -0.035938 2 Br fxyy 114 -0.035938 2 Br fxzz 109 -0.033414 2 Br fxxx 119 -0.026630 2 Br fxxx 76 0.026366 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062032D+00 MO Center= 2.1D+00, -3.7D-08, -3.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726970 2 Br py 72 -0.707400 2 Br pz 74 0.052894 2 Br py 75 -0.051470 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.061790D+00 MO Center= 2.1D+00, 4.3D-08, 4.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727109 2 Br pz 71 0.707535 2 Br py 75 0.053125 2 Br pz 74 0.051695 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969739D+00 MO Center= -1.1D+00, 3.0D-09, 2.8D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004090 1 Pb s 2 0.962122 1 Pb s 4 -0.409172 1 Pb s 1 -0.295719 1 Pb s 6 -0.180350 1 Pb s 5 -0.048515 1 Pb s 37 0.043657 1 Pb dyy 39 0.043670 1 Pb dzz 34 0.042563 1 Pb dxx 28 0.040781 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770504D+00 MO Center= -1.1D+00, -6.8D-09, -6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801663 1 Pb py 12 -0.780075 1 Pb pz 8 -0.201249 1 Pb py 9 0.195829 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770332D+00 MO Center= -1.1D+00, 1.1D-09, 9.0D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118324 1 Pb px 7 -0.280825 1 Pb px 13 0.034333 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758343D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802657 1 Pb pz 11 0.781042 1 Pb py 9 -0.201683 1 Pb pz 8 -0.196252 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113198D+00 MO Center= 2.1D+00, 5.3D-09, 5.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969142 2 Br dxx 88 -0.484706 2 Br dyy 90 -0.484371 2 Br dzz 91 0.078085 2 Br dxx 94 -0.039705 2 Br dyy 96 -0.039680 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107676D+00 MO Center= 2.1D+00, -3.0D-09, -3.1D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203608 2 Br dxy 87 -1.171202 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093301 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107394D+00 MO Center= 2.1D+00, 2.3D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203606 2 Br dxz 86 1.171200 2 Br dxy 93 0.095900 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090767D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045332 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090765D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026194 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217881D+00 MO Center= -1.1D+00, 2.5D-08, 2.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799046 1 Pb dxx 26 0.752126 1 Pb dyz 25 -0.408882 1 Pb dyy 27 -0.388348 1 Pb dzz 28 0.130554 1 Pb dxx 32 0.122205 1 Pb dyz 31 -0.069407 1 Pb dyy 33 -0.066071 1 Pb dzz 6 0.028164 1 Pb s 63 0.028013 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217240D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130081 1 Pb dxy 24 -1.099652 1 Pb dxz 29 0.185123 1 Pb dxy 30 -0.180139 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209362D+00 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120994 1 Pb dxz 23 1.090809 1 Pb dxy 30 0.198038 1 Pb dxz 29 0.192705 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209316D+00 MO Center= -1.1D+00, 2.8D-08, 2.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782473 1 Pb dyy 27 -0.782474 1 Pb dzz 31 0.136732 1 Pb dyy 33 -0.136733 1 Pb dzz 26 0.042722 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206191D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375354 1 Pb dyz 22 -0.420706 1 Pb dxx 27 0.242300 1 Pb dzz 32 0.240190 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081230 1 Pb s 28 -0.068198 1 Pb dxx 33 0.050033 1 Pb dzz 5 0.045580 1 Pb s 31 0.043476 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068782D+00 MO Center= 2.0D+00, -1.0D-06, -1.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583761 2 Br s 64 0.357558 2 Br s 6 0.137479 1 Pb s 97 0.103105 2 Br dxx 100 0.073419 2 Br dyy 102 0.073395 2 Br dzz 22 -0.052996 1 Pb dxx 91 0.048423 2 Br dxx 62 -0.047549 2 Br s 103 0.038548 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015125D-01 MO Center= -9.3D-01, 1.2D-06, 1.2D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027656 1 Pb s 3 -0.686361 1 Pb s 5 0.611716 1 Pb s 2 0.442997 1 Pb s 4 -0.337464 1 Pb s 37 -0.163583 1 Pb dyy 39 -0.163008 1 Pb dzz 34 -0.159038 1 Pb dxx 1 -0.122208 1 Pb s 63 -0.057446 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170664D-01 MO Center= 1.7D+00, -2.2D-06, -2.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436386 2 Br px 76 0.340370 2 Br px 5 0.236728 1 Pb s 79 0.185426 2 Br px 3 -0.159864 1 Pb s 2 0.103064 1 Pb s 10 0.093924 1 Pb px 6 0.089354 1 Pb s 119 0.087175 2 Br fxxx 4 -0.082357 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662974D-01 MO Center= 2.0D+00, 2.0D-06, 2.0D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304389 2 Br pz 74 0.296186 2 Br py 78 0.254094 2 Br pz 77 0.247246 2 Br py 81 0.160703 2 Br pz 80 0.156372 2 Br py 121 0.077483 2 Br fxxz 120 0.075395 2 Br fxxy 72 -0.069982 2 Br pz 71 -0.068096 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659086D-01 MO Center= 2.0D+00, -3.2D-07, -3.3D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307754 2 Br py 75 -0.299460 2 Br pz 77 0.253246 2 Br py 78 -0.246421 2 Br pz 80 0.165832 2 Br py 81 -0.161362 2 Br pz 120 0.078246 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068630 2 Br py 72 0.066781 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378199D-01 MO Center= -9.9D-01, 1.1D-06, 1.1D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432085 1 Pb pz 17 0.420458 1 Pb py 12 -0.336890 1 Pb pz 11 -0.327818 1 Pb py 15 0.236341 1 Pb pz 14 0.229976 1 Pb py 21 0.092731 1 Pb pz 20 0.090231 1 Pb py 9 0.071505 1 Pb pz 75 -0.070466 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908293D-01 MO Center= -1.0D+00, 1.1D-06, 1.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359769 1 Pb pz 11 -0.302180 1 Pb py 12 0.294043 1 Pb pz 20 0.184551 1 Pb py 21 -0.179588 1 Pb pz 14 0.173092 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074356 2 Br py 75 0.072357 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670925D-01 MO Center= -9.8D-01, 3.3D-06, 3.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543904 1 Pb px 10 -0.425069 1 Pb px 19 0.321549 1 Pb px 13 0.248642 1 Pb px 73 0.243086 2 Br px 6 0.214792 1 Pb s 79 0.139695 2 Br px 64 -0.112734 2 Br s 76 0.100909 2 Br px 53 0.097979 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156587D-01 MO Center= -2.1D-01, -2.8D-06, -2.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665491 2 Br s 6 2.477137 1 Pb s 5 -1.604967 1 Pb s 19 -1.051901 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831485 2 Br dyy 108 -0.832214 2 Br dzz 82 -0.804782 2 Br px 65 0.789307 2 Br s 37 -0.741427 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970611D-02 MO Center= 2.1D+00, -8.3D-05, -8.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546213 1 Pb s 82 -1.141922 2 Br px 19 -1.012768 1 Pb px 5 -0.923023 1 Pb s 66 -0.850278 2 Br s 16 0.723853 1 Pb px 34 -0.659064 1 Pb dxx 37 -0.461399 1 Pb dyy 39 -0.462066 1 Pb dzz 103 0.428070 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224921D-02 MO Center= 1.6D+00, -1.0D-06, -9.7D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882083 2 Br py 84 -0.859197 2 Br pz 80 -0.638972 2 Br py 81 0.622414 2 Br pz 17 -0.532974 1 Pb py 18 0.518994 1 Pb pz 74 -0.516328 2 Br py 75 0.503005 2 Br pz 20 0.314820 1 Pb py 21 -0.306517 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731500D-02 MO Center= 2.0D+00, 9.1D-05, 9.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978737 2 Br pz 83 0.953207 2 Br py 81 -0.672175 2 Br pz 80 -0.654621 2 Br py 75 -0.578666 2 Br pz 74 -0.563503 2 Br py 18 -0.295601 1 Pb pz 17 -0.288031 1 Pb py 126 0.286924 2 Br fyyz 128 0.288110 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767770D-02 MO Center= -1.3D-01, -1.9D-05, -1.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505930 1 Pb px 16 -1.135963 1 Pb px 79 0.915256 2 Br px 82 -0.795343 2 Br px 65 0.732793 2 Br s 73 0.538497 2 Br px 103 -0.510811 2 Br dxx 6 -0.454359 1 Pb s 122 -0.398749 2 Br fxyy 124 -0.398821 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659033D-02 MO Center= -1.0D+00, 2.6D-07, 3.5D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239806 1 Pb py 21 -1.206735 1 Pb pz 17 -1.114027 1 Pb py 18 1.084322 1 Pb pz 83 -0.558884 2 Br py 84 0.544003 2 Br pz 35 -0.376745 1 Pb dxy 36 0.366662 1 Pb dxz 104 0.293120 2 Br dxy 105 -0.285285 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220299D-02 MO Center= -1.3D+00, 3.2D-06, 3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164615 1 Pb pz 20 1.133495 1 Pb py 18 -1.060255 1 Pb pz 17 -1.031907 1 Pb py 36 -0.483840 1 Pb dxz 35 -0.470956 1 Pb dxy 105 0.351927 2 Br dxz 104 0.342552 2 Br dxy 84 -0.325558 2 Br pz 83 -0.316825 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239689D-02 MO Center= 1.0D+00, 6.3D-06, 6.4D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638487 1 Pb dxy 36 0.621951 1 Pb dxz 104 0.604272 2 Br dxy 17 0.598436 1 Pb py 105 -0.588589 2 Br dxz 18 -0.583017 1 Pb pz 20 -0.557405 1 Pb py 21 0.543099 1 Pb pz 83 0.421924 2 Br py 84 -0.411025 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134491D-02 MO Center= 9.0D-01, 3.0D-05, 3.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755430 1 Pb pz 18 0.738152 1 Pb pz 20 -0.735747 1 Pb py 17 0.718966 1 Pb py 36 -0.587265 1 Pb dxz 35 -0.572086 1 Pb dxy 105 0.543513 2 Br dxz 104 0.529497 2 Br dxy 84 0.460547 2 Br pz 83 0.448604 2 Br py Vector 41 Occ=0.000000D+00 E=-3.445740D-05 MO Center= -5.9D-03, -1.6D-05, -1.6D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466035 1 Pb dyz 107 0.863378 2 Br dyz 6 0.697678 1 Pb s 26 -0.344359 1 Pb dyz 5 -0.284489 1 Pb s 34 -0.206475 1 Pb dxx 32 -0.173031 1 Pb dyz 123 -0.151241 2 Br fxyz 37 -0.149522 1 Pb dyy 95 0.115526 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.409415D-04 MO Center= -5.0D-03, -6.8D-06, -7.0D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727623 1 Pb dyy 39 -0.727729 1 Pb dzz 106 0.432088 2 Br dyy 108 -0.432092 2 Br dzz 25 -0.179220 1 Pb dyy 27 0.179221 1 Pb dzz 122 -0.076500 2 Br fxyy 124 0.076497 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075293 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880864D-02 MO Center= 5.8D-02, 3.8D-07, 3.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.983214 1 Pb s 65 -2.193816 2 Br s 37 -1.789183 1 Pb dyy 39 -1.785803 1 Pb dzz 5 -1.436322 1 Pb s 106 0.797335 2 Br dyy 108 0.796705 2 Br dzz 100 0.574342 2 Br dyy 102 0.574417 2 Br dzz 82 -0.560542 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173859D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379492 2 Br dyz 38 -1.204740 1 Pb dyz 26 0.260879 1 Pb dyz 66 0.209895 2 Br s 95 0.181513 2 Br dyz 54 0.154726 1 Pb fxyz 89 -0.151080 2 Br dyz 79 0.128432 2 Br px 32 0.127472 1 Pb dyz 103 -0.120408 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182329D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689675 2 Br dyy 108 -0.689574 2 Br dzz 37 -0.598689 1 Pb dyy 39 0.598939 1 Pb dzz 25 0.136595 1 Pb dyy 27 -0.136606 1 Pb dzz 94 0.090788 2 Br dyy 96 -0.090782 2 Br dzz 53 0.079335 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953388D-02 MO Center= 6.1D-01, -4.3D-06, -4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.112090 1 Pb s 34 -2.087460 1 Pb dxx 5 -1.641866 1 Pb s 37 -1.257324 1 Pb dyy 39 -1.257625 1 Pb dzz 16 1.162805 1 Pb px 66 1.154579 2 Br s 19 -1.113857 1 Pb px 103 -1.032987 2 Br dxx 65 0.852916 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090751D-01 MO Center= 9.2D-01, 5.9D-06, 6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284302 1 Pb s 66 5.525258 2 Br s 5 -4.118143 1 Pb s 37 -3.367533 1 Pb dyy 39 -3.365964 1 Pb dzz 65 3.168666 2 Br s 34 -3.059975 1 Pb dxx 106 -2.371183 2 Br dyy 108 -2.372195 2 Br dzz 103 -1.730150 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347220D-01 MO Center= 4.8D-01, -1.0D-06, -1.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384855 1 Pb dxy 36 -1.353949 1 Pb dxz 104 1.108454 2 Br dxy 105 -1.083886 2 Br dxz 83 -0.504159 2 Br py 84 0.493172 2 Br pz 20 0.473682 1 Pb py 21 -0.463321 1 Pb pz 74 0.433887 2 Br py 75 -0.424783 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.348003D-01 MO Center= 6.0D-01, -6.2D-06, -6.4D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.332263 1 Pb dxz 35 1.303034 1 Pb dxy 105 1.101494 2 Br dxz 104 1.077151 2 Br dxy 84 -0.539141 2 Br pz 75 0.531451 2 Br pz 83 -0.527035 2 Br py 74 0.519186 2 Br py 21 0.500640 1 Pb pz 20 0.489436 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579262D-01 MO Center= 2.2D+00, -1.2D-05, -1.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513929 1 Pb s 34 -3.023655 1 Pb dxx 65 -2.974400 2 Br s 5 -2.628986 1 Pb s 73 2.272163 2 Br px 79 1.897428 2 Br px 103 1.871289 2 Br dxx 37 -1.813596 1 Pb dyy 39 -1.813509 1 Pb dzz 66 -1.797738 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850189D-01 MO Center= 1.9D+00, -3.7D-07, -3.8D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878838 2 Br py 81 -2.802924 2 Br pz 74 2.303890 2 Br py 75 -2.243150 2 Br pz 125 -1.580761 2 Br fyyy 127 -1.576177 2 Br fyzz 120 -1.543428 2 Br fxxy 126 1.534238 2 Br fyyz 128 1.539208 2 Br fzzz 121 1.502736 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884415D-01 MO Center= 1.8D+00, 1.2D-05, 1.2D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849017 2 Br pz 80 2.773937 2 Br py 75 2.262523 2 Br pz 74 2.202884 2 Br py 126 -1.559639 2 Br fyyz 128 -1.555442 2 Br fzzz 121 -1.523234 2 Br fxxz 125 -1.514329 2 Br fyyy 127 -1.518885 2 Br fyzz 120 -1.483083 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827491D-01 MO Center= -4.4D-02, -4.9D-06, -5.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689354 1 Pb s 79 -5.439763 2 Br px 34 -5.096585 1 Pb dxx 5 -4.218068 1 Pb s 37 -2.800816 1 Pb dyy 39 -2.800921 1 Pb dzz 103 2.465580 2 Br dxx 73 -2.044323 2 Br px 122 1.968516 2 Br fxyy 124 1.968960 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402003D-01 MO Center= 2.5D-02, -2.4D-06, -2.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657034 2 Br s 79 2.131260 2 Br px 50 -1.698600 1 Pb fxxx 34 1.595432 1 Pb dxx 6 -1.255785 1 Pb s 5 1.012683 1 Pb s 100 0.781078 2 Br dyy 102 0.780635 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716528D-01 MO Center= -1.1D+00, 6.1D-07, 6.3D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109151 1 Pb pz 17 3.022991 1 Pb py 52 -1.588726 1 Pb fxxz 51 -1.544632 1 Pb fxxy 57 -1.259248 1 Pb fyyz 59 -1.238130 1 Pb fzzz 58 -1.226120 1 Pb fyzz 56 -1.203151 1 Pb fyyy 21 -1.012051 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772742D-01 MO Center= -1.1D+00, 8.6D-08, 9.8D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122919 1 Pb py 18 -3.036424 1 Pb pz 51 -1.653209 1 Pb fxxy 52 1.607489 1 Pb fxxz 58 -1.333358 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288834 1 Pb fyyy 59 1.251944 1 Pb fzzz 20 -0.998238 1 Pb py 21 0.970565 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207387D-01 MO Center= 6.9D-01, 1.3D-06, 1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248098 2 Br fxxy 121 -1.214520 2 Br fxxz 51 1.038955 1 Pb fxxy 104 1.017129 2 Br dxy 52 -1.010991 1 Pb fxxz 105 -0.989760 2 Br dxz 98 -0.760478 2 Br dxy 99 0.740014 2 Br dxz 74 -0.689288 2 Br py 75 0.670750 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278671D-01 MO Center= -3.1D-01, 4.3D-06, 4.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071638 1 Pb fxyz 123 -0.959616 2 Br fxyz 101 -0.948458 2 Br dyz 107 0.582842 2 Br dyz 44 0.480262 1 Pb fxyz 113 0.201441 2 Br fxyz 6 -0.190144 1 Pb s 16 -0.161668 1 Pb px 89 0.153763 2 Br dyz 79 -0.142408 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298129D-01 MO Center= 7.8D-01, -2.6D-06, -2.7D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207777 2 Br fxxz 120 1.175278 2 Br fxxy 105 1.063869 2 Br dxz 104 1.035245 2 Br dxy 52 1.007082 1 Pb fxxz 51 0.980000 1 Pb fxxy 99 -0.820532 2 Br dxz 98 -0.798457 2 Br dxy 75 -0.588014 2 Br pz 74 -0.572185 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329867D-01 MO Center= -1.5D-01, -2.0D-06, -2.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477707 1 Pb fxyy 55 -1.477797 1 Pb fxzz 100 -0.543219 2 Br dyy 102 0.543217 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473484 2 Br fxzz 106 0.349604 2 Br dyy 108 -0.349568 2 Br dzz 43 0.235082 1 Pb fxyy 45 -0.235097 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473310D-01 MO Center= -1.0D+00, 1.2D-06, 1.3D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625548 1 Pb fyyz 58 -1.499522 1 Pb fyzz 59 -0.518176 1 Pb fzzz 56 0.475544 1 Pb fyyy 47 0.267094 1 Pb fyyz 48 -0.246643 1 Pb fyzz 126 0.084291 2 Br fyyz 49 -0.081932 1 Pb fzzz 127 -0.077431 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559028D-01 MO Center= 1.2D+00, 7.3D-06, 7.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338243 1 Pb px 79 2.699841 2 Br px 103 -2.543205 2 Br dxx 65 -2.326851 2 Br s 34 1.631269 1 Pb dxx 97 1.615448 2 Br dxx 53 -1.596868 1 Pb fxyy 55 -1.597268 1 Pb fxzz 50 -1.293837 1 Pb fxxx 6 1.223425 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629730D-01 MO Center= -8.9D-01, -3.7D-06, -3.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512022 1 Pb fyzz 57 1.387606 1 Pb fyyz 56 -0.572495 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375310 2 Br dxz 98 0.365162 2 Br dxy 105 -0.363082 2 Br dxz 104 -0.353262 2 Br dxy 48 0.249762 1 Pb fyzz 47 0.228805 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713190D-01 MO Center= 1.7D+00, 8.5D-07, 8.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090356 2 Br dyz 107 -1.752777 2 Br dyz 54 1.435582 1 Pb fxyz 123 -0.781125 2 Br fxyz 6 -0.526511 1 Pb s 65 -0.466438 2 Br s 89 -0.291253 2 Br dyz 16 0.231019 1 Pb px 44 0.228853 1 Pb fxyz 5 0.226519 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730787D-01 MO Center= 1.5D+00, -4.5D-06, -4.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012728 2 Br dyy 102 -1.012680 2 Br dzz 106 -0.856308 2 Br dyy 108 0.856341 2 Br dzz 53 0.811967 1 Pb fxyy 55 -0.811964 1 Pb fxzz 122 -0.435015 2 Br fxyy 124 0.435063 2 Br fxzz 88 -0.140460 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767576D-01 MO Center= 1.5D+00, 2.0D-06, 2.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494272 2 Br dxy 99 -1.454122 2 Br dxz 104 -1.332261 2 Br dxy 105 1.296464 2 Br dxz 74 -0.558371 2 Br py 75 0.543366 2 Br pz 51 0.469063 1 Pb fxxy 52 -0.456480 1 Pb fxxz 120 0.436497 2 Br fxxy 121 -0.424773 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816810D-01 MO Center= 1.3D+00, -7.7D-06, -7.9D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411873 2 Br dxz 98 1.373952 2 Br dxy 105 -1.250885 2 Br dxz 104 -1.217289 2 Br dxy 75 -0.643273 2 Br pz 74 -0.625997 2 Br py 58 -0.599614 1 Pb fyzz 57 -0.584643 1 Pb fyyz 52 0.569161 1 Pb fxxz 51 0.553857 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873146D-01 MO Center= 9.4D-01, 6.1D-07, 6.3D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406478 2 Br s 6 6.723876 1 Pb s 73 3.542117 2 Br px 97 -2.638989 2 Br dxx 5 -2.586064 1 Pb s 16 2.529315 1 Pb px 79 2.505657 2 Br px 64 -2.348204 2 Br s 66 2.274972 2 Br s 119 -2.237893 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.363167D-01 MO Center= 2.1D+00, 3.4D-05, -3.2D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.919662 2 Br fyyz 127 -1.787189 2 Br fyzz 128 -0.631110 2 Br fzzz 125 0.586850 2 Br fyyy 116 -0.254357 2 Br fyyz 117 0.236461 2 Br fyzz 118 0.089235 2 Br fzzz 115 -0.083325 2 Br fyyy 57 -0.078225 1 Pb fyyz 58 0.073136 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.363174D-01 MO Center= 1.8D+00, -3.4D-05, 3.4D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.027951 2 Br fxyz 54 1.129290 1 Pb fxyz 113 -0.482713 2 Br fxyz 32 0.324214 1 Pb dyz 44 0.294226 1 Pb fxyz 6 -0.240734 1 Pb s 26 -0.202913 1 Pb dyz 101 0.163333 2 Br dyz 107 -0.163162 2 Br dyz 5 0.121511 1 Pb s Vector 71 Occ=0.000000D+00 E= 6.363655D-01 MO Center= 2.1D+00, 3.7D-06, 2.8D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.906041 2 Br fyzz 126 1.771360 2 Br fyyz 125 -0.643063 2 Br fyyy 128 -0.598367 2 Br fzzz 117 -0.259572 2 Br fyzz 116 -0.241511 2 Br fyyz 123 0.183811 2 Br fxyz 115 0.083715 2 Br fyyy 58 -0.081564 1 Pb fyzz 118 0.077619 2 Br fzzz Vector 72 Occ=0.000000D+00 E= 6.370667D-01 MO Center= 1.8D+00, 2.5D-06, 2.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.008101 2 Br fxyy 124 -2.008084 2 Br fxzz 53 0.584985 1 Pb fxyy 55 -0.584938 1 Pb fxzz 112 -0.239813 2 Br fxyy 114 0.239830 2 Br fxzz 31 0.163395 1 Pb dyy 33 -0.163389 1 Pb dzz 43 0.152737 1 Pb fxyy 45 -0.152725 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.258646D-01 MO Center= 2.8D+00, -4.6D-05, -4.7D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.777028 2 Br s 6 15.411269 1 Pb s 64 -7.278913 2 Br s 5 -6.333278 1 Pb s 100 -5.956987 2 Br dyy 102 -5.956602 2 Br dzz 97 -5.857869 2 Br dxx 66 5.138731 2 Br s 73 -4.821612 2 Br px 103 -4.737971 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.652328D-01 MO Center= 1.4D+00, -7.0D-07, -7.2D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.051896 2 Br fxxy 74 2.985780 2 Br py 121 2.970087 2 Br fxxz 75 -2.905819 2 Br pz 71 1.558998 2 Br py 72 -1.517248 2 Br pz 125 -1.008263 2 Br fyyy 127 -1.007630 2 Br fyzz 126 0.980628 2 Br fyyz 128 0.981297 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.685961D-01 MO Center= 1.4D+00, 1.8D-05, 1.8D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.109225 2 Br pz 121 -3.087892 2 Br fxxz 74 3.025691 2 Br py 120 -3.005020 2 Br fxxy 72 1.623556 2 Br pz 71 1.579936 2 Br py 126 -1.079774 2 Br fyyz 128 -1.081827 2 Br fzzz 125 -1.052791 2 Br fyyy 127 -1.050579 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.762947D-01 MO Center= -8.2D-01, 4.3D-06, 4.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.697967 1 Pb s 5 -19.841739 1 Pb s 34 -13.210556 1 Pb dxx 37 -11.051851 1 Pb dyy 39 -11.028870 1 Pb dzz 73 3.341701 2 Br px 16 -2.773453 1 Pb px 33 -2.659688 1 Pb dzz 31 -2.622049 1 Pb dyy 28 -1.812286 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.888080D-01 MO Center= -1.1D+00, 3.7D-06, 3.8D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.947037 1 Pb s 65 -3.424322 2 Br s 5 -3.056071 1 Pb s 73 -2.187731 2 Br px 16 2.070451 1 Pb px 32 -2.059103 1 Pb dyz 37 -1.846642 1 Pb dyy 39 -1.812143 1 Pb dzz 53 -1.319293 1 Pb fxyy 55 -1.315819 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997293D-01 MO Center= -1.0D+00, -5.8D-07, -6.0D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496693 1 Pb dyy 33 -1.496734 1 Pb dzz 37 -0.926940 1 Pb dyy 39 0.927891 1 Pb dzz 25 -0.701886 1 Pb dyy 27 0.701960 1 Pb dzz 122 -0.318173 2 Br fxyy 124 0.317997 2 Br fxzz 106 0.130287 2 Br dyy 108 -0.130420 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.020529D-01 MO Center= 1.8D+00, -1.8D-07, -1.8D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.071342 2 Br py 75 -6.882176 2 Br pz 71 3.743012 2 Br py 125 -3.734929 2 Br fyyy 127 -3.731323 2 Br fyzz 72 -3.642883 2 Br pz 126 3.631229 2 Br fyyz 128 3.635123 2 Br fzzz 80 3.067418 2 Br py 81 -2.985364 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.056360D-01 MO Center= 1.8D+00, 2.4D-05, 2.4D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.976947 2 Br pz 74 6.790504 2 Br py 72 3.692127 2 Br pz 126 -3.696175 2 Br fyyz 128 -3.692258 2 Br fzzz 71 3.593463 2 Br py 125 -3.593467 2 Br fyyy 127 -3.597735 2 Br fyzz 81 3.038536 2 Br pz 80 2.957336 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194557D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.065223 1 Pb s 5 -20.375075 1 Pb s 37 -11.524142 1 Pb dyy 39 -11.552101 1 Pb dzz 34 -10.415740 1 Pb dxx 28 -3.000493 1 Pb dxx 65 -2.686602 2 Br s 31 -1.912297 1 Pb dyy 33 -1.867109 1 Pb dzz 32 1.666454 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.352490D-01 MO Center= -9.6D-01, -4.7D-07, -4.8D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.162107 1 Pb dxy 74 2.165380 2 Br py 30 -2.104455 1 Pb dxz 75 -2.107743 2 Br pz 35 -1.711990 1 Pb dxy 36 1.666358 1 Pb dxz 125 -1.238652 2 Br fyyy 127 -1.239916 2 Br fyzz 126 1.207025 2 Br fyyz 128 1.205648 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401070D-01 MO Center= -9.7D-01, 6.6D-06, 6.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.178246 2 Br pz 30 2.149067 1 Pb dxz 74 2.120101 2 Br py 29 2.091784 1 Pb dxy 36 -1.759864 1 Pb dxz 35 -1.712939 1 Pb dxy 126 -1.272158 2 Br fyyz 128 -1.272549 2 Br fzzz 125 -1.238589 2 Br fyyy 127 -1.238169 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.831205D-01 MO Center= 1.4D+00, -7.0D-06, -7.2D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.178802 1 Pb s 79 -7.612302 2 Br px 73 -7.224950 2 Br px 122 6.056531 2 Br fxyy 124 6.056315 2 Br fxzz 34 -5.129473 1 Pb dxx 5 -4.765670 1 Pb s 103 4.009531 2 Br dxx 65 -3.930426 2 Br s 70 -3.819059 2 Br px Vector 85 Occ=0.000000D+00 E= 1.035696D+00 MO Center= 4.9D-01, -1.5D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.343208 1 Pb s 5 -8.699822 1 Pb s 37 -4.677966 1 Pb dyy 39 -4.678442 1 Pb dzz 34 -4.213859 1 Pb dxx 16 3.212561 1 Pb px 53 -1.842358 1 Pb fxyy 55 -1.842594 1 Pb fxzz 103 -1.815684 2 Br dxx 65 1.712302 2 Br s Vector 86 Occ=0.000000D+00 E= 1.364795D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988229 1 Pb py 15 -3.882352 1 Pb pz 58 -3.408793 1 Pb fyzz 51 -3.389810 1 Pb fxxy 56 -3.396751 1 Pb fyyy 57 3.319301 1 Pb fyyz 52 3.299811 1 Pb fxxz 59 3.306232 1 Pb fzzz 17 2.926463 1 Pb py 18 -2.848752 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.386995D+00 MO Center= -1.1D+00, -9.2D-07, -9.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002768 1 Pb pz 14 3.896469 1 Pb py 52 -3.420970 1 Pb fxxz 57 -3.428963 1 Pb fyyz 59 -3.433778 1 Pb fzzz 51 -3.330130 1 Pb fxxy 56 -3.342731 1 Pb fyyy 58 -3.337510 1 Pb fyzz 18 2.964687 1 Pb pz 17 2.885977 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416754D+00 MO Center= -1.5D-01, -7.9D-08, -8.2D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 26.293872 2 Br s 64 -7.796124 2 Br s 100 -7.792566 2 Br dyy 102 -7.792666 2 Br dzz 97 -7.576609 2 Br dxx 13 -4.969566 1 Pb px 50 4.387936 1 Pb fxxx 53 4.373546 1 Pb fxyy 55 4.372895 1 Pb fxzz 6 4.287996 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.436117D+00 MO Center= 1.7D+00, -1.6D-06, -1.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.767505 2 Br s 6 20.028733 1 Pb s 64 -16.470011 2 Br s 97 -16.233564 2 Br dxx 100 -15.753381 2 Br dyy 102 -15.753427 2 Br dzz 103 -7.558092 2 Br dxx 106 -7.324688 2 Br dyy 108 -7.324723 2 Br dzz 66 5.943168 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760732D+00 MO Center= 1.4D+00, 3.0D-06, 3.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.509522 2 Br dxy 98 -1.487125 2 Br dxy 93 -1.468964 2 Br dxz 99 1.447169 2 Br dxz 110 -1.355432 2 Br fxxy 111 1.319011 2 Br fxxz 41 -0.832890 1 Pb fxxy 42 0.810504 1 Pb fxxz 104 0.725650 2 Br dxy 105 -0.706152 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766278D+00 MO Center= 1.5D+00, 7.6D-06, 7.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.576840 2 Br dxz 99 -1.555540 2 Br dxz 92 1.534465 2 Br dxy 98 -1.513738 2 Br dxy 111 -1.334589 2 Br fxxz 110 -1.298727 2 Br fxxy 105 0.748224 2 Br dxz 42 -0.740737 1 Pb fxxz 104 0.728118 2 Br dxy 41 -0.720839 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799876D+00 MO Center= 1.1D+00, -1.0D-05, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.828699 1 Pb s 113 -4.358733 2 Br fxyz 65 -3.951017 2 Br s 123 2.770345 2 Br fxyz 5 -2.482873 1 Pb s 44 2.221288 1 Pb fxyz 34 -1.851741 1 Pb dxx 73 1.719080 2 Br px 37 -1.691003 1 Pb dyy 39 -1.689185 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801729D+00 MO Center= 1.2D+00, -5.1D-06, -5.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.262437 2 Br fxyy 114 -2.263343 2 Br fxzz 122 -1.443103 2 Br fxyy 124 1.442099 2 Br fxzz 43 -1.056600 1 Pb fxyy 45 1.056318 1 Pb fxzz 53 0.517346 1 Pb fxyy 55 -0.516381 1 Pb fxzz 94 -0.417994 2 Br dyy 96 0.418113 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810554D+00 MO Center= 2.0D+00, 6.8D-06, 7.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.636658 1 Pb s 95 -2.628156 2 Br dyz 65 -2.537445 2 Br s 101 2.524458 2 Br dyz 5 -1.703355 1 Pb s 34 -1.259044 1 Pb dxx 73 1.240203 2 Br px 37 -1.151135 1 Pb dyy 39 -1.148060 1 Pb dzz 107 -1.006823 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.811124D+00 MO Center= 2.0D+00, 1.9D-07, 1.9D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.298145 2 Br dyy 96 -1.298195 2 Br dzz 100 -1.247156 2 Br dyy 102 1.245765 2 Br dzz 112 0.555579 2 Br fxyy 114 -0.555037 2 Br fxzz 43 -0.537669 1 Pb fxyy 45 0.537813 1 Pb fxzz 106 0.495942 2 Br dyy 108 -0.496450 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823020D+00 MO Center= 1.2D+00, -1.6D-05, -1.7D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.508720 1 Pb s 65 -14.655289 2 Br s 5 -9.406495 1 Pb s 73 7.052447 2 Br px 34 -6.867176 1 Pb dxx 37 -6.328112 1 Pb dyy 39 -6.329596 1 Pb dzz 100 4.910033 2 Br dyy 102 4.901012 2 Br dzz 64 4.491415 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844662D+00 MO Center= 1.5D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.297159 2 Br dxy 99 1.262281 2 Br dxz 110 1.265650 2 Br fxxy 92 1.243247 2 Br dxy 111 -1.231634 2 Br fxxz 93 -1.209818 2 Br dxz 120 -1.203985 2 Br fxxy 121 1.171625 2 Br fxxz 116 1.109169 2 Br fyyz 117 -1.082308 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848536D+00 MO Center= 1.6D+00, 1.4D-05, 1.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.036696 2 Br fyzz 116 1.856115 2 Br fyyz 127 -1.421949 2 Br fyzz 126 -1.305972 2 Br fyyz 115 -0.927827 2 Br fyyy 118 -0.874329 2 Br fzzz 48 0.621099 1 Pb fyzz 47 0.564708 1 Pb fyyz 125 0.520922 2 Br fyyy 128 0.483489 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849492D+00 MO Center= 1.8D+00, -3.2D-06, -3.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.183335 2 Br fyyz 117 -1.993800 2 Br fyzz 126 -1.509829 2 Br fyyz 127 1.387652 2 Br fyzz 118 -0.939096 2 Br fzzz 115 0.881846 2 Br fyyy 128 0.538977 2 Br fzzz 125 -0.499224 2 Br fyyy 47 0.485337 1 Pb fyyz 48 -0.442472 1 Pb fyzz Vector 100 Occ=0.000000D+00 E= 1.851434D+00 MO Center= 1.7D+00, -2.6D-06, -2.7D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.431818 2 Br fxxz 117 -1.406513 2 Br fyzz 110 1.393162 2 Br fxxy 116 -1.357434 2 Br fyyz 121 -1.300465 2 Br fxxz 120 -1.265379 2 Br fxxy 99 -1.196782 2 Br dxz 98 -1.164460 2 Br dxy 93 1.134965 2 Br dxz 92 1.104311 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871467D+00 MO Center= -6.5D-01, 7.6D-07, 7.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.783443 1 Pb fyzz 47 1.641162 1 Pb fyyz 58 -1.086580 1 Pb fyzz 57 -1.007047 1 Pb fyyz 117 -0.828280 2 Br fyzz 116 -0.756406 2 Br fyyz 46 -0.612465 1 Pb fyyy 49 -0.565542 1 Pb fzzz 127 0.561167 2 Br fyzz 126 0.512703 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873827D+00 MO Center= -7.1D-01, 5.1D-07, 5.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837522 1 Pb fyyz 48 -1.694610 1 Pb fyzz 57 -0.937015 1 Pb fyyz 116 -0.864714 2 Br fyyz 58 0.852773 1 Pb fyzz 117 0.803907 2 Br fyzz 126 0.594594 2 Br fyyz 49 -0.585186 1 Pb fzzz 127 -0.553670 2 Br fyzz 46 0.536781 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902091D+00 MO Center= -8.1D-03, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.527569 1 Pb fxyz 113 3.189766 2 Br fxyz 123 -2.362613 2 Br fxyz 54 -2.176409 1 Pb fxyz 65 1.409082 2 Br s 73 -0.958129 2 Br px 6 -0.946992 1 Pb s 70 -0.550678 2 Br px 102 -0.498522 2 Br dzz 100 -0.489086 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903436D+00 MO Center= -4.4D-02, 3.3D-06, 3.4D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.781379 1 Pb fxyy 45 -1.781368 1 Pb fxzz 112 1.595446 2 Br fxyy 114 -1.595555 2 Br fxzz 122 -1.183622 2 Br fxyy 124 1.183528 2 Br fxzz 53 -1.102185 1 Pb fxyy 55 1.102243 1 Pb fxzz 100 -0.174647 2 Br dyy 102 0.174723 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.983939D+00 MO Center= 5.3D-01, -6.2D-07, -6.4D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.455014 1 Pb s 5 -27.634210 1 Pb s 37 -20.124199 1 Pb dyy 39 -20.124265 1 Pb dzz 34 -19.432800 1 Pb dxx 65 -9.786551 2 Br s 31 -8.372351 1 Pb dyy 33 -8.372387 1 Pb dzz 28 -8.209716 1 Pb dxx 4 -8.151422 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.004704D+00 MO Center= 2.5D-01, -4.4D-07, -4.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.280819 2 Br fxxy 111 -2.219441 2 Br fxxz 74 -1.617349 2 Br py 75 1.573834 2 Br pz 41 -1.534029 1 Pb fxxy 42 1.492747 1 Pb fxxz 51 1.096474 1 Pb fxxy 52 -1.066971 1 Pb fxxz 120 -1.068801 2 Br fxxy 121 1.040035 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.021656D+00 MO Center= 6.9D-02, -3.6D-06, -3.7D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.179446 2 Br fxxz 110 2.120793 2 Br fxxy 75 -1.698685 2 Br pz 74 -1.652963 2 Br py 42 -1.616575 1 Pb fxxz 41 -1.573070 1 Pb fxxy 52 1.107289 1 Pb fxxz 51 1.077486 1 Pb fxxy 126 1.024016 2 Br fyyz 128 1.017749 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.024688D+00 MO Center= 6.8D-01, 1.0D-06, 1.0D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.260456 1 Pb s 5 -25.360944 1 Pb s 34 -18.947375 1 Pb dxx 37 -18.713489 1 Pb dyy 39 -18.713671 1 Pb dzz 65 -11.207942 2 Br s 28 -8.082433 1 Pb dxx 4 -7.978977 1 Pb s 31 -7.709868 1 Pb dyy 33 -7.709809 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135483D+00 MO Center= 2.1D+00, 2.6D-07, 2.7D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204045 2 Br py 75 -18.683020 2 Br pz 71 10.996175 2 Br py 72 -10.697838 2 Br pz 77 -6.402290 2 Br py 78 6.228589 2 Br pz 120 -6.158071 2 Br fxxy 125 -6.063448 2 Br fyyy 127 -6.062277 2 Br fyzz 121 5.990996 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137680D+00 MO Center= 2.1D+00, 3.9D-06, 4.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182223 2 Br pz 74 18.661788 2 Br py 72 10.984134 2 Br pz 71 10.686122 2 Br py 78 -6.396991 2 Br pz 77 -6.223434 2 Br py 121 -6.152790 2 Br fxxz 126 -6.062091 2 Br fyyz 128 -6.060653 2 Br fzzz 120 -5.985858 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.178750D+00 MO Center= 2.0D-01, 4.4D-07, 4.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.088413 1 Pb s 73 14.229979 2 Br px 70 8.171488 2 Br px 122 -6.273682 2 Br fxyy 124 -6.274476 2 Br fxzz 5 -5.405236 1 Pb s 79 5.236529 2 Br px 76 -4.976753 2 Br px 109 -4.697862 2 Br fxxx 119 -4.097503 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255092D+00 MO Center= 1.7D+00, -1.6D-06, -1.7D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.537894 2 Br px 6 -14.377222 1 Pb s 70 13.438410 2 Br px 65 12.074425 2 Br s 119 -8.556600 2 Br fxxx 76 -7.780272 2 Br px 112 -7.156310 2 Br fxyy 114 -7.156700 2 Br fxzz 122 -6.818099 2 Br fxyy 124 -6.817727 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892199D+00 MO Center= -1.1D+00, -1.0D-10, 2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050490 1 Pb py 15 -5.887829 1 Pb pz 56 -3.266604 1 Pb fyyy 58 -3.275246 1 Pb fyzz 51 -3.249707 1 Pb fxxy 57 3.187917 1 Pb fyyz 59 3.178537 1 Pb fzzz 52 3.162338 1 Pb fxxz 41 -2.501390 1 Pb fxxy 46 -2.499583 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925518D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032331 1 Pb pz 14 5.870173 1 Pb py 52 -3.243969 1 Pb fxxz 57 -3.247872 1 Pb fyyz 59 -3.257366 1 Pb fzzz 51 -3.156770 1 Pb fxxy 56 -3.170075 1 Pb fyyy 58 -3.159769 1 Pb fyzz 47 -2.506054 1 Pb fyyz 42 -2.490609 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952677D+00 MO Center= -1.0D+00, 3.9D-07, 4.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.774538 1 Pb px 50 -4.986810 1 Pb fxxx 53 -4.995859 1 Pb fxyy 55 -4.995611 1 Pb fxzz 6 -4.202179 1 Pb s 40 -3.581248 1 Pb fxxx 43 -3.596521 1 Pb fxyy 45 -3.597195 1 Pb fxzz 16 3.352812 1 Pb px 5 2.202984 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251456D+00 MO Center= 1.7D+00, 3.0D-05, 3.1D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.581021 2 Br px 70 14.751972 2 Br px 109 -9.952824 2 Br fxxx 112 -9.958100 2 Br fxyy 114 -9.958094 2 Br fxzz 122 -6.961805 2 Br fxyy 124 -6.961814 2 Br fxzz 119 -6.884816 2 Br fxxx 76 -6.405217 2 Br px 65 6.206413 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295830D+00 MO Center= 2.1D+00, 4.9D-09, -3.2D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.454858 2 Br py 75 -26.732732 2 Br pz 71 14.668324 2 Br py 72 -14.282514 2 Br pz 110 -9.940431 2 Br fxxy 115 -9.942223 2 Br fyyy 117 -9.941817 2 Br fyzz 111 9.678973 2 Br fxxz 116 9.680294 2 Br fyyz 118 9.680728 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296825D+00 MO Center= 2.1D+00, -5.7D-05, -5.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.475685 2 Br pz 74 26.752984 2 Br py 72 14.680295 2 Br pz 71 14.294154 2 Br py 111 -9.946479 2 Br fxxz 116 -9.948128 2 Br fyyz 118 -9.947891 2 Br fzzz 110 -9.684855 2 Br fxxy 115 -9.686222 2 Br fyyy 117 -9.686484 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349196D+00 MO Center= 2.4D+00, 2.7D-05, 2.8D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.535206 2 Br px 70 16.397887 2 Br px 109 -10.828968 2 Br fxxx 112 -10.852476 2 Br fxyy 114 -10.852516 2 Br fxzz 119 -8.083825 2 Br fxxx 122 -8.013881 2 Br fxyy 124 -8.013846 2 Br fxzz 76 -7.315919 2 Br px 62 -4.899261 2 Br s Vector 120 Occ=0.000000D+00 E= 4.927282D+00 MO Center= -9.6D-01, -7.2D-09, -7.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.062069 1 Pb s 4 -29.255723 1 Pb s 37 -19.694203 1 Pb dyy 39 -19.694169 1 Pb dzz 34 -19.207833 1 Pb dxx 5 -17.025369 1 Pb s 3 13.272857 1 Pb s 28 -11.316733 1 Pb dxx 31 -11.212539 1 Pb dyy 33 -11.212673 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.034006D+00 MO Center= 2.1D+00, -5.4D-08, -5.5D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.286429 2 Br s 65 41.251753 2 Br s 62 35.901037 2 Br s 64 -20.627741 2 Br s 97 -18.456959 2 Br dxx 100 -18.330754 2 Br dyy 102 -18.330751 2 Br dzz 94 -13.289937 2 Br dyy 96 -13.289941 2 Br dzz 91 -13.220380 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514174D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.405821 1 Pb s 6 -37.175352 1 Pb s 5 29.360069 1 Pb s 3 -19.045275 1 Pb s 22 -16.194598 1 Pb dxx 25 -16.180330 1 Pb dyy 27 -16.180320 1 Pb dzz 37 8.892611 1 Pb dyy 39 8.892604 1 Pb dzz 34 8.662270 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901375D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176889 1 Pb py 15 -1.145157 1 Pb pz 8 -1.031013 1 Pb py 9 1.003214 1 Pb pz 41 -0.705272 1 Pb fxxy 46 -0.704475 1 Pb fyyy 48 -0.704245 1 Pb fyzz 42 0.686256 1 Pb fxxz 47 0.685238 1 Pb fyyz 49 0.685487 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902140D+01 MO Center= -1.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178226 1 Pb pz 14 1.146458 1 Pb py 9 -1.031116 1 Pb pz 8 -1.003314 1 Pb py 42 -0.705902 1 Pb fxxz 47 -0.705250 1 Pb fyyz 49 -0.705084 1 Pb fzzz 41 -0.686869 1 Pb fxxy 46 -0.686068 1 Pb fyyy 48 -0.686249 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904030D+01 MO Center= -1.1D+00, 2.4D-09, 2.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720247 1 Pb px 7 -1.439704 1 Pb px 6 -1.387278 1 Pb s 40 -1.011790 1 Pb fxxx 43 -1.011983 1 Pb fxyy 45 -1.011992 1 Pb fxzz 10 0.927114 1 Pb px 50 -0.925998 1 Pb fxxx 53 -0.927408 1 Pb fxyy 55 -0.927403 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677134D+01 MO Center= -1.1D+00, -4.8D-09, -4.8D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.901527 1 Pb s 5 25.647945 1 Pb s 22 -14.748449 1 Pb dxx 25 -14.743496 1 Pb dyy 27 -14.743494 1 Pb dzz 6 -14.596728 1 Pb s 2 -14.152091 1 Pb s 3 -10.631802 1 Pb s 1 6.410236 1 Pb s 37 3.487718 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849855D+01 MO Center= 2.1D+00, 1.0D-10, 1.0D-10, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587916 2 Br s 85 -15.974344 2 Br dxx 88 -15.973408 2 Br dyy 90 -15.973408 2 Br dzz 61 15.314102 2 Br s 64 13.081413 2 Br s 63 5.271494 2 Br s 91 -4.103574 2 Br dxx 94 -4.109250 2 Br dyy 96 -4.109250 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323916D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.204575 1 Pb s 5 11.031140 1 Pb s 2 -7.499627 1 Pb s 22 -6.373116 1 Pb dxx 25 -6.371459 1 Pb dyy 27 -6.371459 1 Pb dzz 6 -5.121442 1 Pb s 1 4.916620 1 Pb s 3 -4.035832 1 Pb s 37 1.223073 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856363D+02 MO Center= 2.1D+00, -5.4D-12, -5.6D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025554 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359280D+01 MO Center= 2.1D+00, -5.5D-09, -5.7D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050551 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741557D+01 MO Center= 2.1D+00, -1.4D-10, -1.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741467D+01 MO Center= 2.1D+00, -1.8D-10, -1.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716979 2 Br py 69 -0.697674 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741449D+01 MO Center= 2.1D+00, 5.1D-09, 5.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716979 2 Br pz 68 0.697674 2 Br py Vector 6 Occ=1.000000D+00 E=-9.246897D+00 MO Center= 2.1D+00, -9.1D-08, -9.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943971 2 Br s 64 0.059299 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.069908D+00 MO Center= 2.1D+00, -3.3D-08, -3.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023685 2 Br px 73 0.093192 2 Br px 112 -0.034899 2 Br fxyy 114 -0.034901 2 Br fxzz 109 -0.033826 2 Br fxxx 76 0.027287 2 Br px 119 -0.025251 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.060805D+00 MO Center= 2.1D+00, -3.2D-08, -3.2D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726473 2 Br py 72 -0.706914 2 Br pz 74 0.051528 2 Br py 75 -0.050141 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060287D+00 MO Center= 2.1D+00, 4.6D-08, 4.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726418 2 Br pz 71 0.706860 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968832D+00 MO Center= -1.1D+00, 4.8D-09, 4.6D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000216 1 Pb s 2 0.961987 1 Pb s 4 -0.415553 1 Pb s 1 -0.295776 1 Pb s 6 -0.190571 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044979 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040918 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771401D+00 MO Center= -1.1D+00, -2.8D-09, -2.4D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802440 1 Pb py 12 -0.780831 1 Pb pz 8 -0.201279 1 Pb py 9 0.195859 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770829D+00 MO Center= -1.1D+00, 4.6D-09, 4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280860 1 Pb px 13 0.025490 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754381D+00 MO Center= -1.1D+00, -1.2D-08, -1.3D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803960 1 Pb pz 11 0.782311 1 Pb py 9 -0.201609 1 Pb pz 8 -0.196181 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107379D+00 MO Center= 2.1D+00, 1.1D-08, 1.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971331 2 Br dxx 88 -0.485973 2 Br dyy 90 -0.485351 2 Br dzz 91 0.064462 2 Br dxx 94 -0.045270 2 Br dyy 96 -0.045222 2 Br dzz 65 0.038961 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102213D+00 MO Center= 2.1D+00, 4.5D-09, 4.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206100 2 Br dxy 87 -1.173627 2 Br dxz 92 0.089138 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.101798D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206125 2 Br dxz 86 1.173652 2 Br dxy 93 0.089073 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 2.4D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045896 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090182D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681234 2 Br dyz 95 0.126646 2 Br dyz 90 0.029534 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216685D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791478 1 Pb dxx 26 0.786328 1 Pb dyz 25 -0.406391 1 Pb dyy 27 -0.384923 1 Pb dzz 28 0.127962 1 Pb dxx 32 0.122800 1 Pb dyz 31 -0.062288 1 Pb dyy 33 -0.058935 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216228D+00 MO Center= -1.1D+00, 2.9D-08, 3.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134107 1 Pb dxy 24 -1.103567 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172792 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199458D+00 MO Center= -1.1D+00, 6.2D-08, 6.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794472 1 Pb dyy 27 -0.794472 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043380 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199094D+00 MO Center= -1.1D+00, 1.8D-07, 1.9D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138898 1 Pb dxz 23 1.108229 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194328D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378557 1 Pb dyz 22 -0.456994 1 Pb dxx 27 0.244351 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203335 1 Pb dyz 6 -0.093558 1 Pb s 28 -0.058708 1 Pb dxx 33 0.046012 1 Pb dzz 31 0.040460 1 Pb dyy 3 0.026934 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -3.4D-07, -3.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600807 2 Br s 65 0.305370 2 Br s 64 0.265419 2 Br s 5 0.043269 1 Pb s 22 -0.042779 1 Pb dxx 3 -0.040654 1 Pb s 62 -0.035624 2 Br s 73 -0.029872 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395593D-01 MO Center= -9.8D-01, 2.0D-06, 2.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407855 1 Pb s 3 -0.716652 1 Pb s 5 0.490631 1 Pb s 2 0.446543 1 Pb s 4 -0.320090 1 Pb s 37 -0.241613 1 Pb dyy 39 -0.241580 1 Pb dzz 34 -0.229174 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095300 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482805D-01 MO Center= 2.0D+00, -2.7D-07, -2.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285130 2 Br py 75 -0.277454 2 Br pz 77 0.251377 2 Br py 78 -0.244609 2 Br pz 80 0.177654 2 Br py 81 -0.172872 2 Br pz 71 -0.077060 2 Br py 72 0.074985 2 Br pz 120 0.075359 2 Br fxxy 121 -0.073331 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466327D-01 MO Center= 2.0D+00, 1.3D-06, 1.3D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295697 2 Br pz 74 0.287737 2 Br py 78 0.249187 2 Br pz 77 0.242478 2 Br py 81 0.178827 2 Br pz 80 0.174012 2 Br py 72 -0.071741 2 Br pz 121 0.070201 2 Br fxxz 71 -0.069810 2 Br py 120 0.068311 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781592D-01 MO Center= 1.3D+00, 6.9D-07, 7.0D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315726 1 Pb px 76 -0.291413 2 Br px 6 -0.275490 1 Pb s 79 -0.216010 2 Br px 10 -0.201058 1 Pb px 73 -0.198341 2 Br px 70 0.148055 2 Br px 119 -0.117027 2 Br fxxx 13 0.114198 1 Pb px 3 0.103623 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912970D-01 MO Center= -1.0D+00, 1.4D-06, 1.5D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485421 1 Pb py 18 -0.472347 1 Pb pz 11 -0.287031 1 Pb py 12 0.279301 1 Pb pz 20 0.182701 1 Pb py 21 -0.177781 1 Pb pz 14 0.164996 1 Pb py 15 -0.160552 1 Pb pz 8 0.060609 1 Pb py 74 -0.059500 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726244D-01 MO Center= -1.1D+00, 5.6D-06, 5.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629712 1 Pb py 12 -0.268173 1 Pb pz 11 -0.260951 1 Pb py 21 0.199582 1 Pb pz 20 0.194207 1 Pb py 15 0.184630 1 Pb pz 14 0.179659 1 Pb py 57 -0.165080 1 Pb fyyz 58 -0.163450 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464481D-01 MO Center= -5.3D-01, -8.8D-06, -9.1D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929379 1 Pb s 16 0.677516 1 Pb px 10 -0.357698 1 Pb px 19 0.340934 1 Pb px 79 0.303228 2 Br px 65 -0.261972 2 Br s 34 -0.246863 1 Pb dxx 37 -0.206944 1 Pb dyy 39 -0.207527 1 Pb dzz 13 0.199714 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357550D-01 MO Center= -1.2D-01, 3.0D-05, 3.1D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.881757 1 Pb s 66 -3.046692 2 Br s 5 -1.123442 1 Pb s 39 -1.099282 1 Pb dzz 37 -1.090410 1 Pb dyy 82 0.806820 2 Br px 34 -0.796480 1 Pb dxx 106 0.734288 2 Br dyy 108 0.733632 2 Br dzz 103 0.594939 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770627D-02 MO Center= 3.1D+00, 1.4D-04, 1.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759545 1 Pb s 66 1.462534 2 Br s 82 0.923849 2 Br px 5 -0.707374 1 Pb s 73 -0.671461 2 Br px 79 -0.638724 2 Br px 39 -0.631174 1 Pb dzz 37 -0.622712 1 Pb dyy 119 0.329527 2 Br fxxx 38 -0.310111 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.304003D-02 MO Center= 1.7D+00, 7.0D-06, 7.2D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920019 2 Br py 84 -0.895592 2 Br pz 80 -0.639391 2 Br py 81 0.622394 2 Br pz 74 -0.501044 2 Br py 75 0.487695 2 Br pz 17 -0.328663 1 Pb py 18 0.319876 1 Pb pz 125 0.255808 2 Br fyyy 127 0.256219 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288588D-02 MO Center= 1.6D+00, -1.5D-04, -1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.918477 2 Br pz 83 0.894089 2 Br py 81 -0.582167 2 Br pz 80 -0.566731 2 Br py 36 0.455010 1 Pb dxz 35 0.442852 1 Pb dxy 75 -0.377789 2 Br pz 74 -0.367804 2 Br py 126 0.200627 2 Br fyyz 128 0.201473 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504538D-02 MO Center= -1.7D+00, -3.1D-05, -3.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674334 1 Pb px 16 -0.892736 1 Pb px 103 -0.675682 2 Br dxx 79 0.606864 2 Br px 6 0.595915 1 Pb s 10 0.252896 1 Pb px 73 0.253174 2 Br px 66 0.239663 2 Br s 122 -0.237925 2 Br fxyy 124 -0.238081 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683834D-02 MO Center= -1.3D+00, -2.2D-05, -2.2D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018622 1 Pb py 21 -0.991205 1 Pb pz 17 -0.821106 1 Pb py 18 0.799005 1 Pb pz 35 -0.621890 1 Pb dxy 36 0.605154 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334791 2 Br dxz 83 -0.267981 2 Br py 84 0.260764 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909963D-02 MO Center= -7.4D-01, -3.8D-06, -3.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793412 1 Pb dxz 35 0.772056 1 Pb dxy 21 -0.680971 1 Pb pz 20 -0.662648 1 Pb py 18 0.508722 1 Pb pz 17 0.495035 1 Pb py 105 -0.414010 2 Br dxz 104 -0.402867 2 Br dxy 81 0.266659 2 Br pz 80 0.259481 2 Br py Vector 39 Occ=0.000000D+00 E=-3.804943D-02 MO Center= -6.9D-01, 2.3D-05, 2.3D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925893 1 Pb dyy 39 -0.925812 1 Pb dzz 106 0.236106 2 Br dyy 108 -0.236094 2 Br dzz 31 -0.201018 1 Pb dyy 33 0.201018 1 Pb dzz 25 -0.145018 1 Pb dyy 27 0.145020 1 Pb dzz 38 0.050645 1 Pb dyz 122 -0.035259 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.571821D-02 MO Center= -3.8D-01, 2.4D-05, 2.5D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726860 1 Pb dyz 6 -1.283227 1 Pb s 5 0.831322 1 Pb s 66 -0.692303 2 Br s 39 0.603755 1 Pb dzz 82 0.576778 2 Br px 37 0.556511 1 Pb dyy 107 0.454419 2 Br dyz 32 -0.365961 1 Pb dyz 34 0.344892 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265432D-02 MO Center= 9.0D-01, -1.3D-05, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800196 1 Pb py 21 0.778652 1 Pb pz 17 0.730444 1 Pb py 18 -0.710779 1 Pb pz 35 -0.653362 1 Pb dxy 36 0.635771 1 Pb dxz 83 0.566620 2 Br py 84 -0.551363 2 Br pz 104 0.504672 2 Br dxy 105 -0.491085 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.601722D-03 MO Center= 4.0D-01, 2.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015011 1 Pb pz 20 0.987683 1 Pb py 18 -0.838811 1 Pb pz 17 -0.816225 1 Pb py 84 -0.595390 2 Br pz 83 -0.579361 2 Br py 36 0.515087 1 Pb dxz 35 0.501218 1 Pb dxy 105 -0.364980 2 Br dxz 104 -0.355152 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904508D-02 MO Center= 2.7D-01, -5.7D-06, -5.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364482 1 Pb s 65 -2.166025 2 Br s 37 -1.930733 1 Pb dyy 39 -1.922951 1 Pb dzz 5 -1.834258 1 Pb s 82 -0.799117 2 Br px 16 0.685423 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463063 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985195D-02 MO Center= 1.7D+00, 3.6D-06, 3.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792101 2 Br dyy 108 -0.792122 2 Br dzz 37 -0.419821 1 Pb dyy 39 0.419846 1 Pb dzz 94 0.099086 2 Br dyy 96 -0.099089 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081643 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143020D-02 MO Center= 1.5D+00, 3.8D-06, 3.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532549 2 Br dyz 38 -0.890799 1 Pb dyz 65 0.549495 2 Br s 6 -0.435493 1 Pb s 66 0.321233 2 Br s 106 -0.231974 2 Br dyy 37 0.217188 1 Pb dyy 39 0.192827 1 Pb dzz 95 0.191585 2 Br dyz 108 -0.190054 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238627D-02 MO Center= 1.5D+00, -5.7D-05, -5.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173671 1 Pb s 66 2.088424 2 Br s 65 1.883710 2 Br s 103 -1.779149 2 Br dxx 34 -1.571996 1 Pb dxx 5 -1.334283 1 Pb s 16 1.247630 1 Pb px 19 -1.095880 1 Pb px 37 -0.969904 1 Pb dyy 39 -0.967599 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135695D-01 MO Center= 1.1D+00, -2.1D-04, -2.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687190 1 Pb s 66 5.584727 2 Br s 5 -3.648384 1 Pb s 65 3.293836 2 Br s 37 -2.915201 1 Pb dyy 39 -2.912767 1 Pb dzz 34 -2.700605 1 Pb dxx 106 -2.466817 2 Br dyy 108 -2.468425 2 Br dzz 103 -1.598299 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137581D-01 MO Center= 8.5D-01, 1.7D-04, 1.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405954 1 Pb dxz 35 1.368106 1 Pb dxy 105 1.350933 2 Br dxz 104 1.314566 2 Br dxy 84 -0.473880 2 Br pz 83 -0.461123 2 Br py 21 0.441088 1 Pb pz 20 0.429213 1 Pb py 30 -0.276707 1 Pb dxz 29 -0.269258 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200474D-01 MO Center= 7.6D-01, -3.4D-06, -3.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374985 1 Pb dxy 36 -1.337971 1 Pb dxz 104 1.295459 2 Br dxy 105 -1.260585 2 Br dxz 83 -0.506292 2 Br py 20 0.491883 1 Pb py 84 0.492663 2 Br pz 21 -0.478642 1 Pb pz 74 0.332854 2 Br py 75 -0.323893 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432831D-01 MO Center= 1.4D+00, 4.1D-05, 4.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142626 1 Pb s 34 -4.186172 1 Pb dxx 5 -3.801742 1 Pb s 37 -2.587743 1 Pb dyy 39 -2.585924 1 Pb dzz 65 -2.028171 2 Br s 103 1.889580 2 Br dxx 73 1.670256 2 Br px 66 -1.333889 2 Br s 82 -1.190345 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815003D-01 MO Center= 1.9D+00, 1.7D-06, 1.7D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880064 2 Br py 81 -2.802423 2 Br pz 74 2.258306 2 Br py 75 -2.197424 2 Br pz 125 -1.576720 2 Br fyyy 127 -1.574670 2 Br fyzz 126 1.532048 2 Br fyyz 128 1.534271 2 Br fzzz 120 -1.514442 2 Br fxxy 121 1.473615 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823733D-01 MO Center= 2.0D+00, 3.1D-05, 3.2D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912275 2 Br pz 80 2.833769 2 Br py 75 2.304303 2 Br pz 74 2.242188 2 Br py 126 -1.602191 2 Br fyyz 128 -1.599856 2 Br fzzz 125 -1.556663 2 Br fyyy 127 -1.559199 2 Br fyzz 121 -1.538754 2 Br fxxz 120 -1.497275 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723847D-01 MO Center= 2.3D-01, -8.7D-06, -9.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.195186 1 Pb s 79 -5.768434 2 Br px 34 -4.828901 1 Pb dxx 5 -4.159456 1 Pb s 37 -2.688517 1 Pb dyy 39 -2.687393 1 Pb dzz 73 -2.681208 2 Br px 103 2.405485 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277005 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174697D-01 MO Center= -1.1D+00, -9.8D-07, -1.0D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377634 1 Pb pz 17 3.286734 1 Pb py 52 -1.752401 1 Pb fxxz 51 -1.705240 1 Pb fxxy 59 -1.575835 1 Pb fzzz 56 -1.536911 1 Pb fyyy 57 -1.451681 1 Pb fyyz 58 -1.402155 1 Pb fyzz 21 -1.219760 1 Pb pz 20 -1.186932 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227288D-01 MO Center= -2.5D-01, 4.3D-06, 4.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.178054 1 Pb px 79 3.413695 2 Br px 6 -3.253253 1 Pb s 65 -3.223258 2 Br s 34 2.886519 1 Pb dxx 50 -2.014271 1 Pb fxxx 5 1.939962 1 Pb s 53 -1.164835 1 Pb fxyy 55 -1.167720 1 Pb fxzz 122 -1.041857 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490313D-01 MO Center= -1.1D+00, -7.8D-08, -7.7D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269572 1 Pb py 18 -3.181579 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.642993 1 Pb fxxz 58 -1.564105 1 Pb fyzz 57 1.536251 1 Pb fyyz 56 -1.395096 1 Pb fyyy 59 1.352803 1 Pb fzzz 20 -1.109816 1 Pb py 21 1.079948 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208962D-01 MO Center= 6.2D-01, 1.0D-06, 1.0D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314665 2 Br fxxy 121 -1.279260 2 Br fxxz 51 1.082090 1 Pb fxxy 52 -1.052949 1 Pb fxxz 104 0.952922 2 Br dxy 105 -0.927260 2 Br dxz 74 -0.827289 2 Br py 75 0.805008 2 Br pz 98 -0.778454 2 Br dxy 99 0.757490 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292650D-01 MO Center= 8.8D-01, 4.5D-05, 4.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303303 2 Br fxxz 120 1.268205 2 Br fxxy 105 1.078593 2 Br dxz 104 1.049545 2 Br dxy 52 0.982871 1 Pb fxxz 99 -0.961887 2 Br dxz 51 0.956402 1 Pb fxxy 98 -0.935983 2 Br dxy 75 -0.822807 2 Br pz 74 -0.800650 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386729D-01 MO Center= 1.3D-01, -1.8D-05, -1.9D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853791 1 Pb px 54 2.541321 1 Pb fxyz 79 1.593417 2 Br px 103 -1.275119 2 Br dxx 53 -1.115670 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046250 1 Pb fxzz 34 0.950555 1 Pb dxx 101 -0.910537 2 Br dyz 123 -0.835313 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437119D-01 MO Center= 1.2D-02, -2.0D-06, -2.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426625 1 Pb fxyy 55 -1.426669 1 Pb fxzz 100 -0.603088 2 Br dyy 102 0.603092 2 Br dzz 122 -0.481664 2 Br fxyy 124 0.481652 2 Br fxzz 106 0.396038 2 Br dyy 108 -0.396022 2 Br dzz 43 0.217634 1 Pb fxyy 45 -0.217641 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546807D-01 MO Center= 8.7D-01, -1.5D-05, -1.6D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004594 1 Pb px 6 3.090622 1 Pb s 79 2.042438 2 Br px 103 -1.839641 2 Br dxx 55 -1.537332 1 Pb fxzz 53 -1.503099 1 Pb fxyy 65 -1.348823 2 Br s 5 -1.268884 1 Pb s 54 -1.254696 1 Pb fxyz 97 1.256938 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730684D-01 MO Center= -8.1D-01, -2.3D-06, -2.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475684 1 Pb fyyz 58 -1.351055 1 Pb fyzz 59 -0.586223 1 Pb fzzz 56 0.547344 1 Pb fyyy 98 0.468460 2 Br dxy 99 -0.455612 2 Br dxz 104 -0.414932 2 Br dxy 105 0.403554 2 Br dxz 47 0.227000 1 Pb fyyz 48 -0.207298 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731616D-01 MO Center= -8.9D-01, -1.7D-06, -1.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630785 1 Pb fyzz 57 1.507994 1 Pb fyyz 56 -0.463101 1 Pb fyyy 59 -0.419884 1 Pb fzzz 99 0.378572 2 Br dxz 98 0.368090 2 Br dxy 105 -0.331576 2 Br dxz 104 -0.322392 2 Br dxy 48 0.260788 1 Pb fyzz 47 0.241632 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796843D-01 MO Center= 1.4D+00, 3.7D-06, 3.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984932 2 Br dyy 102 -0.984918 2 Br dzz 53 0.885670 1 Pb fxyy 55 -0.885835 1 Pb fxzz 106 -0.824704 2 Br dyy 108 0.824808 2 Br dzz 122 -0.493290 2 Br fxyy 124 0.493297 2 Br fxzz 43 0.137844 1 Pb fxyy 45 -0.137871 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802392D-01 MO Center= 1.4D+00, 1.5D-06, 1.5D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931816 2 Br dyz 54 1.793474 1 Pb fxyz 107 -1.621087 2 Br dyz 123 -0.998344 2 Br fxyz 6 -0.552608 1 Pb s 16 -0.461791 1 Pb px 65 0.300713 2 Br s 44 0.277891 1 Pb fxyz 89 -0.263967 2 Br dyz 97 -0.258375 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880090D-01 MO Center= 1.3D+00, -1.2D-06, -1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446825 2 Br dxy 99 -1.407866 2 Br dxz 104 -1.191132 2 Br dxy 105 1.159058 2 Br dxz 56 -0.488003 1 Pb fyyy 59 0.488978 1 Pb fzzz 74 -0.457005 2 Br py 51 0.453078 1 Pb fxxy 75 0.444701 2 Br pz 52 -0.440879 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938498D-01 MO Center= 1.2D+00, 9.5D-07, 9.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365052 2 Br dxz 98 1.328296 2 Br dxy 105 -1.106117 2 Br dxz 104 -1.076333 2 Br dxy 58 -0.706604 1 Pb fyzz 57 -0.692454 1 Pb fyyz 121 0.608370 2 Br fxxz 120 0.591987 2 Br fxxy 52 0.571601 1 Pb fxxz 51 0.556209 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963954D-01 MO Center= 1.3D+00, -2.0D-05, -2.0D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458695 2 Br s 73 3.955716 2 Br px 6 2.799126 1 Pb s 97 -2.640637 2 Br dxx 119 -2.358665 2 Br fxxx 70 2.076055 2 Br px 64 -2.038107 2 Br s 66 2.021814 2 Br s 79 1.834925 2 Br px 106 -1.772824 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.356283D-01 MO Center= 2.1D+00, 2.6D-06, 2.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881528 2 Br fyzz 126 1.860431 2 Br fyyz 125 0.604508 2 Br fyyy 128 -0.596043 2 Br fzzz 117 0.251258 2 Br fyzz 116 -0.247655 2 Br fyyz 115 -0.094636 2 Br fyyy 118 0.094125 2 Br fzzz 58 0.080045 1 Pb fyzz 57 -0.078702 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.356293D-01 MO Center= 2.1D+00, 2.5D-06, 2.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.848945 2 Br fyyz 127 1.825602 2 Br fyzz 128 -0.637087 2 Br fzzz 125 -0.630866 2 Br fyyy 116 -0.266881 2 Br fyyz 117 -0.264355 2 Br fyzz 57 -0.089226 1 Pb fyyz 58 -0.088529 1 Pb fyzz 118 0.079011 2 Br fzzz 115 0.077424 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.388558D-01 MO Center= 1.8D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.021934 2 Br fxyy 124 -2.021486 2 Br fxzz 53 0.620391 1 Pb fxyy 55 -0.619863 1 Pb fxzz 112 -0.265648 2 Br fxyy 114 0.266359 2 Br fxzz 43 0.154756 1 Pb fxyy 45 -0.154597 1 Pb fxzz 123 0.128098 2 Br fxyz 31 0.127010 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.389418D-01 MO Center= 1.8D+00, 2.5D-06, 2.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.032236 2 Br fxyz 6 -1.387921 1 Pb s 54 1.238188 1 Pb fxyz 5 0.629965 1 Pb s 65 -0.562230 2 Br s 113 -0.530199 2 Br fxyz 34 0.424188 1 Pb dxx 39 0.353468 1 Pb dzz 37 0.351354 1 Pb dyy 44 0.307845 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.217768D-01 MO Center= -3.5D-01, 4.6D-06, 4.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.230250 1 Pb s 5 -28.146460 1 Pb s 34 -16.617842 1 Pb dxx 37 -16.136057 1 Pb dyy 39 -16.138054 1 Pb dzz 65 13.236166 2 Br s 64 -3.940716 2 Br s 28 -3.687342 1 Pb dxx 31 -3.620475 1 Pb dyy 33 -3.615197 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.543289D-01 MO Center= 2.2D+00, -1.7D-04, -1.7D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.347588 1 Pb s 65 -19.887367 2 Br s 5 -11.217397 1 Pb s 34 -7.032147 1 Pb dxx 64 6.177409 2 Br s 37 -5.986054 1 Pb dyy 39 -5.987907 1 Pb dzz 73 5.004067 2 Br px 97 5.008528 2 Br dxx 100 4.978359 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.668581D-01 MO Center= 1.3D+00, 3.0D-06, 2.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.158847 2 Br py 120 -3.138341 2 Br fxxy 75 -3.071866 2 Br pz 121 3.052093 2 Br fxxz 71 1.660802 2 Br py 72 -1.615069 2 Br pz 125 -1.058536 2 Br fyyy 127 -1.059303 2 Br fyzz 126 1.030166 2 Br fyyz 128 1.029322 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.669756D-01 MO Center= 1.0D+00, 2.5D-04, 2.6D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.513158 2 Br pz 74 3.416850 2 Br py 121 -3.191877 2 Br fxxz 120 -3.104222 2 Br fxxy 72 1.851042 2 Br pz 71 1.800301 2 Br py 126 -1.252129 2 Br fyyz 128 -1.252077 2 Br fzzz 125 -1.217786 2 Br fyyy 127 -1.217854 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.729123D-01 MO Center= -1.2D+00, -2.4D-05, -2.4D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.746771 1 Pb s 65 -6.114989 2 Br s 5 -4.825431 1 Pb s 73 -2.929078 2 Br px 37 -2.862712 1 Pb dyy 39 -2.855119 1 Pb dzz 16 2.793730 1 Pb px 53 -1.892520 1 Pb fxyy 55 -1.894561 1 Pb fxzz 28 -1.647026 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832141D-01 MO Center= -1.1D+00, -5.6D-06, -5.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489100 1 Pb dyy 33 -1.489076 1 Pb dzz 37 -0.845285 1 Pb dyy 39 0.845400 1 Pb dzz 25 -0.709442 1 Pb dyy 27 0.709441 1 Pb dzz 122 -0.271092 2 Br fxyy 124 0.271098 2 Br fxzz 106 0.123929 2 Br dyy 108 -0.123940 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.871726D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.908718 1 Pb s 32 -2.937205 1 Pb dyz 5 -2.047867 1 Pb s 34 -1.707399 1 Pb dxx 38 1.679725 1 Pb dyz 26 1.395622 1 Pb dyz 37 -1.253600 1 Pb dyy 39 -1.207751 1 Pb dzz 73 0.725953 2 Br px 65 0.644072 2 Br s Vector 80 Occ=0.000000D+00 E= 8.052771D-01 MO Center= 1.2D+00, 1.1D-06, 1.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.981099 2 Br py 75 -5.815023 2 Br pz 125 -3.187380 2 Br fyyy 71 3.168889 2 Br py 127 -3.178143 2 Br fyzz 128 3.099083 2 Br fzzz 72 -3.080898 2 Br pz 126 3.089062 2 Br fyyz 80 2.559439 2 Br py 81 -2.488330 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.054069D-01 MO Center= 1.4D+00, -3.7D-05, -3.8D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934330 2 Br pz 74 5.769462 2 Br py 126 -3.229474 2 Br fyyz 128 -3.220929 2 Br fzzz 72 3.145559 2 Br pz 125 -3.131252 2 Br fyyy 127 -3.140548 2 Br fyzz 71 3.058170 2 Br py 81 2.589245 2 Br pz 80 2.517353 2 Br py Vector 82 Occ=0.000000D+00 E= 8.282719D-01 MO Center= -2.2D-01, -4.2D-07, -4.2D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.283002 2 Br py 75 -4.167429 2 Br pz 125 -2.306087 2 Br fyyy 127 -2.302509 2 Br fyzz 71 2.255888 2 Br py 126 2.240086 2 Br fyyz 128 2.243963 2 Br fzzz 72 -2.195016 2 Br pz 80 2.063358 2 Br py 81 -2.007684 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.303528D-01 MO Center= -2.6D-01, 9.1D-06, 9.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.116288 2 Br pz 74 4.005214 2 Br py 72 2.165318 2 Br pz 126 -2.163230 2 Br fyyz 128 -2.160318 2 Br fzzz 71 2.106889 2 Br py 125 -2.101936 2 Br fyyy 127 -2.105104 2 Br fyzz 121 -2.000138 2 Br fxxz 81 1.950179 2 Br pz Vector 84 Occ=0.000000D+00 E= 8.912106D-01 MO Center= 1.6D+00, -1.2D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.111203 2 Br px 79 7.625981 2 Br px 122 -6.437151 2 Br fxyy 124 -6.437889 2 Br fxzz 6 -5.724238 1 Pb s 70 4.301015 2 Br px 34 4.118243 1 Pb dxx 119 -3.940006 2 Br fxxx 103 -3.748044 2 Br dxx 16 3.384499 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.033736D+00 MO Center= 4.2D-01, -7.2D-06, -7.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.688997 1 Pb s 5 -8.227282 1 Pb s 37 -4.494730 1 Pb dyy 39 -4.494917 1 Pb dzz 34 -4.178657 1 Pb dxx 16 3.064569 1 Pb px 73 -2.342194 2 Br px 53 -1.925718 1 Pb fxyy 55 -1.926237 1 Pb fxzz 119 1.818632 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320775D+00 MO Center= -1.1D+00, -3.0D-06, -3.1D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095932 1 Pb pz 14 3.985793 1 Pb py 52 -3.379171 1 Pb fxxz 59 -3.371279 1 Pb fzzz 57 -3.347144 1 Pb fyyz 51 -3.288307 1 Pb fxxy 56 -3.281305 1 Pb fyyy 58 -3.255109 1 Pb fyzz 18 2.794889 1 Pb pz 17 2.719738 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328886D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035925 1 Pb py 15 -3.927404 1 Pb pz 58 -3.400468 1 Pb fyzz 51 -3.378266 1 Pb fxxy 56 -3.379427 1 Pb fyyy 57 3.310804 1 Pb fyyz 52 3.287428 1 Pb fxxz 59 3.287966 1 Pb fzzz 17 2.871483 1 Pb py 18 -2.794270 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389398D+00 MO Center= 6.4D-02, -4.6D-06, -4.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 30.345816 2 Br s 64 -9.023454 2 Br s 100 -8.973781 2 Br dyy 102 -8.973709 2 Br dzz 97 -8.829116 2 Br dxx 6 7.301850 1 Pb s 13 -4.846527 1 Pb px 50 4.152986 1 Pb fxxx 53 4.094001 1 Pb fxyy 55 4.093146 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415133D+00 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.894146 2 Br s 6 17.679389 1 Pb s 64 -15.959380 2 Br s 97 -15.630338 2 Br dxx 100 -15.271142 2 Br dyy 102 -15.271145 2 Br dzz 103 -7.402628 2 Br dxx 106 -7.075824 2 Br dyy 108 -7.075820 2 Br dzz 66 5.802234 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795734D+00 MO Center= 9.1D-01, 3.5D-06, 3.5D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.315140 2 Br fxxy 111 -1.279729 2 Br fxxz 41 1.140494 1 Pb fxxy 92 -1.129436 2 Br dxy 42 -1.109784 1 Pb fxxz 93 1.099024 2 Br dxz 98 1.090080 2 Br dxy 99 -1.060728 2 Br dxz 120 -0.854534 2 Br fxxy 121 0.831524 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801802D+00 MO Center= 1.0D+00, 7.7D-06, 7.9D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.320178 2 Br fxxz 110 1.284629 2 Br fxxy 93 -1.202388 2 Br dxz 92 -1.170011 2 Br dxy 99 1.160045 2 Br dxz 98 1.128808 2 Br dxy 42 1.081165 1 Pb fxxz 41 1.052053 1 Pb fxxy 121 -0.846905 2 Br fxxz 120 -0.824101 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806571D+00 MO Center= 6.7D-01, 1.6D-07, 1.6D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.886944 1 Pb s 113 -4.063974 2 Br fxyz 44 2.811673 1 Pb fxyz 5 -2.708438 1 Pb s 65 -2.658523 2 Br s 123 2.516968 2 Br fxyz 34 -2.032727 1 Pb dxx 37 -1.935000 1 Pb dyy 39 -1.933224 1 Pb dzz 54 -1.431336 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807396D+00 MO Center= 7.0D-01, -1.8D-06, -1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.071487 2 Br fxyy 114 -2.071875 2 Br fxzz 43 -1.405719 1 Pb fxyy 45 1.405564 1 Pb fxzz 122 -1.285027 2 Br fxyy 124 1.284636 2 Br fxzz 53 0.714934 1 Pb fxyy 55 -0.714551 1 Pb fxzz 113 0.110517 2 Br fxyz 100 0.098772 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819260D+00 MO Center= 2.0D+00, -7.5D-06, -7.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.357249 2 Br dyy 96 -1.358152 2 Br dzz 100 -1.304748 2 Br dyy 102 1.294512 2 Br dzz 108 -0.522544 2 Br dzz 106 0.517963 2 Br dyy 88 -0.395953 2 Br dyy 90 0.395800 2 Br dzz 43 -0.286527 1 Pb fxyy 45 0.287847 1 Pb fxzz Vector 95 Occ=0.000000D+00 E= 1.819265D+00 MO Center= 2.0D+00, -8.1D-06, -8.4D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.714171 2 Br dyz 6 2.612102 1 Pb s 101 2.598476 2 Br dyz 107 -1.040760 2 Br dyz 65 -0.903667 2 Br s 5 -0.882341 1 Pb s 89 0.791368 2 Br dyz 34 -0.661110 1 Pb dxx 37 -0.641180 1 Pb dyy 39 -0.636853 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844565D+00 MO Center= 6.5D-01, -6.0D-06, -6.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.636653 1 Pb s 5 -18.174259 1 Pb s 65 -16.491305 2 Br s 34 -13.458234 1 Pb dxx 37 -12.910163 1 Pb dyy 39 -12.911198 1 Pb dzz 73 6.639549 2 Br px 100 5.333372 2 Br dyy 102 5.329819 2 Br dzz 4 -5.270714 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848884D+00 MO Center= -2.4D-01, 3.9D-07, 4.0D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.643340 1 Pb fyzz 47 1.506349 1 Pb fyyz 117 1.283352 2 Br fyzz 116 1.178822 2 Br fyyz 58 -0.973367 1 Pb fyzz 57 -0.899003 1 Pb fyyz 127 -0.835894 2 Br fyzz 126 -0.768835 2 Br fyyz 46 -0.572440 1 Pb fyyy 49 -0.527566 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848902D+00 MO Center= -2.4D-01, 2.0D-07, 2.0D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.681398 1 Pb fyyz 48 -1.545647 1 Pb fyzz 116 1.271862 2 Br fyyz 117 -1.166840 2 Br fyzz 57 -0.871548 1 Pb fyyz 126 -0.808084 2 Br fyyz 58 0.794021 1 Pb fyzz 127 0.740060 2 Br fyzz 49 -0.533723 1 Pb fzzz 46 0.487645 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865235D+00 MO Center= 1.3D+00, 2.0D-06, 2.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.188074 2 Br fyzz 116 2.043843 2 Br fyyz 127 -1.416727 2 Br fyzz 126 -1.321431 2 Br fyyz 48 -0.949929 1 Pb fyzz 47 -0.885533 1 Pb fyyz 115 -0.709860 2 Br fyyy 118 -0.661644 2 Br fzzz 58 0.578112 1 Pb fyzz 57 0.541457 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865241D+00 MO Center= 1.3D+00, 1.8D-06, 1.9D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.155505 2 Br fyyz 117 -2.010922 2 Br fyzz 126 -1.450423 2 Br fyyz 127 1.355659 2 Br fyzz 47 -0.984978 1 Pb fyyz 48 0.921054 1 Pb fyzz 118 -0.741113 2 Br fzzz 115 0.693358 2 Br fyyy 57 0.532231 1 Pb fyyz 58 -0.494921 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877631D+00 MO Center= 1.8D+00, 9.0D-07, 9.2D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.646299 2 Br dxy 92 1.623117 2 Br dxy 99 1.602006 2 Br dxz 93 -1.579448 2 Br dxz 74 1.343067 2 Br py 75 -1.306935 2 Br pz 120 -1.205434 2 Br fxxy 121 1.173004 2 Br fxxz 104 0.800751 2 Br dxy 110 0.795576 2 Br fxxy Vector 102 Occ=0.000000D+00 E= 1.880502D+00 MO Center= 1.8D+00, 8.7D-06, 9.0D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.596669 2 Br dxz 93 1.569168 2 Br dxz 98 -1.553708 2 Br dxy 92 1.526946 2 Br dxy 75 1.260215 2 Br pz 121 -1.261609 2 Br fxxz 74 1.226304 2 Br py 120 -1.227661 2 Br fxxy 111 0.935915 2 Br fxxz 110 0.910731 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.897846D+00 MO Center= 4.1D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.912138 2 Br fxyy 114 -1.911824 2 Br fxzz 43 1.589321 1 Pb fxyy 45 -1.589318 1 Pb fxzz 122 -1.368808 2 Br fxyy 124 1.369274 2 Br fxzz 53 -0.998862 1 Pb fxyy 55 0.998394 1 Pb fxzz 100 -0.195981 2 Br dyy 102 0.194645 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898126D+00 MO Center= 3.9D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.075999 1 Pb s 113 -3.787817 2 Br fxyz 44 -3.178513 1 Pb fxyz 5 -2.738219 1 Pb s 123 2.713383 2 Br fxyz 54 1.994195 1 Pb fxyz 37 -1.974646 1 Pb dyy 39 -1.970541 1 Pb dzz 34 -1.960593 1 Pb dxx 65 -1.790530 2 Br s Vector 105 Occ=0.000000D+00 E= 1.946567D+00 MO Center= -1.7D-01, -6.4D-06, -6.6D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.928770 1 Pb s 5 -32.306013 1 Pb s 37 -23.940063 1 Pb dyy 39 -23.940924 1 Pb dzz 34 -23.054337 1 Pb dxx 65 -10.689157 2 Br s 4 -10.214240 1 Pb s 28 -10.212404 1 Pb dxx 31 -10.072171 1 Pb dyy 33 -10.071718 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.009826D+00 MO Center= 4.2D-01, -7.8D-07, -8.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.891735 2 Br fxxy 121 -1.840790 2 Br fxxz 110 -1.708800 2 Br fxxy 111 1.662785 2 Br fxxz 41 1.449077 1 Pb fxxy 42 -1.410055 1 Pb fxxz 51 -1.121521 1 Pb fxxy 52 1.091319 1 Pb fxxz 74 -0.838638 2 Br py 75 0.816047 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016448D+00 MO Center= 3.1D-01, 2.7D-06, 2.8D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.863479 2 Br fxxz 120 1.813300 2 Br fxxy 111 -1.619502 2 Br fxxz 110 -1.575888 2 Br fxxy 42 1.500542 1 Pb fxxz 41 1.460134 1 Pb fxxy 52 -1.139407 1 Pb fxxz 51 -1.108724 1 Pb fxxy 75 -0.900606 2 Br pz 74 -0.876361 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033055D+00 MO Center= 1.6D+00, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.316143 1 Pb s 5 -10.045020 1 Pb s 34 -7.884240 1 Pb dxx 37 -7.579538 1 Pb dyy 39 -7.579707 1 Pb dzz 65 -5.124306 2 Br s 28 -3.518709 1 Pb dxx 4 -3.490147 1 Pb s 31 -3.104520 1 Pb dyy 33 -3.104427 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137852D+00 MO Center= 2.1D+00, 1.5D-07, 1.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438280 2 Br py 75 -18.905650 2 Br pz 71 11.121704 2 Br py 72 -10.816957 2 Br pz 77 -6.458411 2 Br py 78 6.281443 2 Br pz 125 -6.199860 2 Br fyyy 127 -6.197722 2 Br fyzz 126 6.027715 2 Br fyyz 128 6.030039 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138379D+00 MO Center= 2.1D+00, 4.1D-06, 4.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434157 2 Br pz 74 18.901635 2 Br py 72 11.119544 2 Br pz 71 10.814854 2 Br py 78 -6.457175 2 Br pz 77 -6.280240 2 Br py 126 -6.198199 2 Br fyyz 128 -6.196113 2 Br fzzz 125 -6.026272 2 Br fyyy 127 -6.028535 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.193650D+00 MO Center= 5.9D-01, -8.1D-07, -8.3D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.701630 2 Br px 70 9.582723 2 Br px 6 7.257098 1 Pb s 122 -7.058701 2 Br fxyy 124 -7.059330 2 Br fxzz 76 -5.772874 2 Br px 79 5.502809 2 Br px 109 -5.505410 2 Br fxxx 119 -4.830692 2 Br fxxx 112 -3.907558 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240809D+00 MO Center= 1.6D+00, -1.9D-06, -2.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.836471 2 Br px 70 13.014290 2 Br px 65 12.517697 2 Br s 6 -11.789498 1 Pb s 119 -8.227943 2 Br fxxx 76 -7.468633 2 Br px 112 -7.036037 2 Br fxyy 114 -7.036209 2 Br fxzz 122 -6.494528 2 Br fxyy 124 -6.494325 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.871961D+00 MO Center= -1.1D+00, 6.6D-09, 6.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989601 1 Pb pz 14 5.827917 1 Pb py 52 -3.203090 1 Pb fxxz 57 -3.202085 1 Pb fyyz 59 -3.212693 1 Pb fzzz 51 -3.116625 1 Pb fxxy 56 -3.126267 1 Pb fyyy 58 -3.114751 1 Pb fyzz 42 -2.483683 1 Pb fxxz 47 -2.491947 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.874943D+00 MO Center= -1.1D+00, 1.1D-08, 1.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029666 1 Pb py 15 -5.866905 1 Pb pz 58 -3.253245 1 Pb fyzz 51 -3.229678 1 Pb fxxy 56 -3.241913 1 Pb fyyy 57 3.166386 1 Pb fyyz 52 3.142498 1 Pb fxxz 59 3.154085 1 Pb fzzz 41 -2.496706 1 Pb fxxy 46 -2.492881 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938287D+00 MO Center= -1.0D+00, -4.2D-07, -4.4D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.750209 1 Pb px 50 -4.955601 1 Pb fxxx 53 -4.955969 1 Pb fxyy 55 -4.955571 1 Pb fxzz 6 -4.824022 1 Pb s 40 -3.573240 1 Pb fxxx 43 -3.589633 1 Pb fxyy 45 -3.590009 1 Pb fxzz 16 3.309958 1 Pb px 73 -2.488470 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247731D+00 MO Center= 1.7D+00, 6.7D-05, 6.9D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.803334 2 Br px 70 17.001885 2 Br px 109 -11.483271 2 Br fxxx 112 -11.472846 2 Br fxyy 114 -11.472850 2 Br fxzz 122 -8.070663 2 Br fxyy 124 -8.070652 2 Br fxzz 119 -7.992505 2 Br fxxx 76 -7.376823 2 Br px 65 6.111530 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289162D+00 MO Center= 2.1D+00, 1.1D-07, 9.9D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.311817 2 Br py 75 -26.578272 2 Br pz 71 14.584790 2 Br py 72 -14.193070 2 Br pz 110 -9.882951 2 Br fxxy 115 -9.906216 2 Br fyyy 117 -9.905996 2 Br fyzz 111 9.617513 2 Br fxxz 116 9.639924 2 Br fyyz 118 9.640159 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.290109D+00 MO Center= 2.1D+00, -2.0D-04, -2.0D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.307069 2 Br pz 74 26.573649 2 Br py 72 14.582152 2 Br pz 71 14.190501 2 Br py 111 -9.881871 2 Br fxxz 116 -9.904916 2 Br fyyz 118 -9.904783 2 Br fzzz 110 -9.616462 2 Br fxxy 115 -9.638753 2 Br fyyy 117 -9.638902 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315344D+00 MO Center= 2.4D+00, 1.3D-04, 1.4D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.150508 2 Br px 70 13.494877 2 Br px 109 -8.923867 2 Br fxxx 112 -8.944027 2 Br fxyy 114 -8.944022 2 Br fxzz 119 -6.713632 2 Br fxxx 122 -6.616105 2 Br fxyy 124 -6.616109 2 Br fxzz 76 -6.006685 2 Br px 62 -5.602366 2 Br s Vector 120 Occ=0.000000D+00 E= 4.913240D+00 MO Center= -9.6D-01, 1.1D-08, 1.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.899902 1 Pb s 4 -29.220288 1 Pb s 37 -19.416997 1 Pb dyy 39 -19.417293 1 Pb dzz 34 -18.932956 1 Pb dxx 5 -16.645569 1 Pb s 3 13.283024 1 Pb s 28 -11.206209 1 Pb dxx 31 -11.091269 1 Pb dyy 33 -11.090932 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.030861D+00 MO Center= 2.1D+00, -9.2D-08, -9.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.274552 2 Br s 65 41.265494 2 Br s 62 35.889680 2 Br s 64 -20.624155 2 Br s 97 -18.447331 2 Br dxx 100 -18.335353 2 Br dyy 102 -18.335339 2 Br dzz 91 -13.231366 2 Br dxx 94 -13.287068 2 Br dyy 96 -13.287075 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512843D+01 MO Center= -1.0D+00, 1.4D-08, 1.4D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.367563 1 Pb s 6 -37.000828 1 Pb s 5 29.318157 1 Pb s 3 -19.027388 1 Pb s 22 -16.193001 1 Pb dxx 25 -16.178590 1 Pb dyy 27 -16.178577 1 Pb dzz 37 8.851395 1 Pb dyy 39 8.851427 1 Pb dzz 34 8.621784 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901265D+01 MO Center= -1.1D+00, 1.1D-10, -1.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175875 1 Pb py 15 -1.144214 1 Pb pz 8 -1.030967 1 Pb py 9 1.003208 1 Pb pz 41 -0.704907 1 Pb fxxy 46 -0.704053 1 Pb fyyy 48 -0.703959 1 Pb fyzz 42 0.685927 1 Pb fxxz 47 0.684996 1 Pb fyyz 49 0.685098 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901786D+01 MO Center= -1.1D+00, 8.7D-09, 9.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174778 1 Pb pz 14 1.143146 1 Pb py 9 -1.030980 1 Pb pz 8 -1.003220 1 Pb py 42 -0.704589 1 Pb fxxz 47 -0.703835 1 Pb fyyz 49 -0.703745 1 Pb fzzz 41 -0.685618 1 Pb fxxy 46 -0.684794 1 Pb fyyy 48 -0.684891 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903928D+01 MO Center= -1.1D+00, 1.3D-09, 1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.718879 1 Pb px 7 -1.439669 1 Pb px 6 -1.385656 1 Pb s 40 -1.011314 1 Pb fxxx 43 -1.011415 1 Pb fxyy 45 -1.011418 1 Pb fxzz 10 0.927150 1 Pb px 50 -0.925010 1 Pb fxxx 53 -0.926457 1 Pb fxyy 55 -0.926453 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676442D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.887493 1 Pb s 5 25.635453 1 Pb s 22 -14.744467 1 Pb dxx 25 -14.739507 1 Pb dyy 27 -14.739505 1 Pb dzz 6 -14.567886 1 Pb s 2 -14.150307 1 Pb s 3 -10.625771 1 Pb s 1 6.409520 1 Pb s 37 3.480854 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850055D+01 MO Center= 2.1D+00, 7.2D-11, 7.4D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.586910 2 Br s 85 -15.974341 2 Br dxx 88 -15.973365 2 Br dyy 90 -15.973365 2 Br dzz 61 15.313823 2 Br s 64 13.081973 2 Br s 63 5.270263 2 Br s 91 -4.103134 2 Br dxx 94 -4.108967 2 Br dyy 96 -4.108967 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323935D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.202723 1 Pb s 5 11.029379 1 Pb s 2 -7.499512 1 Pb s 22 -6.372644 1 Pb dxx 25 -6.370986 1 Pb dyy 27 -6.370986 1 Pb dzz 6 -5.116951 1 Pb s 1 4.916590 1 Pb s 3 -4.035006 1 Pb s 37 1.222002 1 Pb dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 -0.000004 0.000001 0.000001 2 Br 3.955174 0.000000 0.000000 0.000004 -0.000001 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.23 | 4.72 | ---------------------------------------- | WALL | 0.27 | 5.18 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -2766.67563347 -3.5D-10 0.00000 0.00000 0.00011 0.00019 386.9 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.15212 0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -2766.67563347 -3.5D-10 0.00000 0.00000 0.00011 0.00019 386.9 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.15212 0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pb 82.0000 -1.05912864 0.00000000 0.00000000 2 Br 35.0000 2.09298805 0.00000000 0.00000000 Atomic Mass ----------- Pb 207.976600 Br 79.916500 Effective nuclear repulsion energy (a.u.) 481.8155082465 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -25.6888730958 0.0000000000 0.0000000000 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 3.15212 0.57847 Task times cpu: 308.2s wall: 333.0s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- MetaGGA xc detected NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756334694 1.96D-04 8.88D-05 360.6 Total DFT energy = -2766.675633469395 One electron energy = -4163.594470728462 Coulomb energy = 1374.693097739069 Exchange-Corr. energy = -107.041835863200 Nuclear repulsion energy = 129.267575383197 Numeric. integr. density = 55.999999782291 Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.856398D+02 MO Center= 2.1D+00, -5.5D-12, -5.7D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025633 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359476D+01 MO Center= 2.1D+00, -6.7D-09, -6.9D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949738 2 Br s 62 -0.097352 2 Br s 65 -0.050608 2 Br s 85 0.049176 2 Br dxx 88 0.049057 2 Br dyy 90 0.049057 2 Br dzz 63 -0.047546 2 Br s 64 -0.031446 2 Br s 91 0.025928 2 Br dxx 94 0.025962 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.742296D+01 MO Center= 2.1D+00, 1.2D-09, 1.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741569D+01 MO Center= 2.1D+00, -1.9D-10, -2.0D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716975 2 Br py 69 -0.697677 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741565D+01 MO Center= 2.1D+00, 5.0D-09, 5.1D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716975 2 Br pz 68 0.697677 2 Br py Vector 6 Occ=1.000000D+00 E=-9.251137D+00 MO Center= 2.1D+00, -1.1D-07, -1.2D-07, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941031 2 Br s 64 0.063720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.083904D+00 MO Center= 2.1D+00, -1.7D-08, -1.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.024813 2 Br px 73 0.095010 2 Br px 112 -0.035938 2 Br fxyy 114 -0.035938 2 Br fxzz 109 -0.033414 2 Br fxxx 119 -0.026630 2 Br fxxx 76 0.026366 2 Br px Vector 8 Occ=1.000000D+00 E=-7.062032D+00 MO Center= 2.1D+00, -3.7D-08, -3.8D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726970 2 Br py 72 -0.707400 2 Br pz 74 0.052894 2 Br py 75 -0.051470 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.061790D+00 MO Center= 2.1D+00, 4.3D-08, 4.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727109 2 Br pz 71 0.707535 2 Br py 75 0.053125 2 Br pz 74 0.051695 2 Br py Vector 10 Occ=1.000000D+00 E=-5.969739D+00 MO Center= -1.1D+00, 3.0D-09, 2.8D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.004090 1 Pb s 2 0.962122 1 Pb s 4 -0.409172 1 Pb s 1 -0.295719 1 Pb s 6 -0.180350 1 Pb s 5 -0.048515 1 Pb s 37 0.043657 1 Pb dyy 39 0.043670 1 Pb dzz 34 0.042563 1 Pb dxx 28 0.040781 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.770504D+00 MO Center= -1.1D+00, -6.8D-09, -6.3D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.801663 1 Pb py 12 -0.780075 1 Pb pz 8 -0.201249 1 Pb py 9 0.195829 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770332D+00 MO Center= -1.1D+00, 1.1D-09, 9.0D-10, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118324 1 Pb px 7 -0.280825 1 Pb px 13 0.034333 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.758343D+00 MO Center= -1.1D+00, -1.8D-08, -1.8D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.802657 1 Pb pz 11 0.781042 1 Pb py 9 -0.201683 1 Pb pz 8 -0.196252 1 Pb py 15 0.030632 1 Pb pz 14 0.029807 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.113198D+00 MO Center= 2.1D+00, 5.3D-09, 5.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969142 2 Br dxx 88 -0.484706 2 Br dyy 90 -0.484371 2 Br dzz 91 0.078085 2 Br dxx 94 -0.039705 2 Br dyy 96 -0.039680 2 Br dzz Vector 15 Occ=1.000000D+00 E=-3.107676D+00 MO Center= 2.1D+00, -3.0D-09, -3.1D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.203608 2 Br dxy 87 -1.171202 2 Br dxz 92 0.095882 2 Br dxy 93 -0.093301 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.107394D+00 MO Center= 2.1D+00, 2.3D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.203606 2 Br dxz 86 1.171200 2 Br dxy 93 0.095900 2 Br dxz 92 0.093318 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090767D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840258 2 Br dyy 90 -0.840260 2 Br dzz 94 0.064473 2 Br dyy 96 -0.064473 2 Br dzz 89 0.045332 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090765D+00 MO Center= 2.1D+00, 2.2D-08, 2.3D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026194 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217881D+00 MO Center= -1.1D+00, 2.5D-08, 2.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799046 1 Pb dxx 26 0.752126 1 Pb dyz 25 -0.408882 1 Pb dyy 27 -0.388348 1 Pb dzz 28 0.130554 1 Pb dxx 32 0.122205 1 Pb dyz 31 -0.069407 1 Pb dyy 33 -0.066071 1 Pb dzz 6 0.028164 1 Pb s 63 0.028013 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217240D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130081 1 Pb dxy 24 -1.099652 1 Pb dxz 29 0.185123 1 Pb dxy 30 -0.180139 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209362D+00 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120994 1 Pb dxz 23 1.090809 1 Pb dxy 30 0.198038 1 Pb dxz 29 0.192705 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209316D+00 MO Center= -1.1D+00, 2.8D-08, 2.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782473 1 Pb dyy 27 -0.782474 1 Pb dzz 31 0.136732 1 Pb dyy 33 -0.136733 1 Pb dzz 26 0.042722 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206191D+00 MO Center= -1.1D+00, 1.6D-08, 1.6D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375354 1 Pb dyz 22 -0.420706 1 Pb dxx 27 0.242300 1 Pb dzz 32 0.240190 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081230 1 Pb s 28 -0.068198 1 Pb dxx 33 0.050033 1 Pb dzz 5 0.045580 1 Pb s 31 0.043476 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068782D+00 MO Center= 2.0D+00, -1.0D-06, -1.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583761 2 Br s 64 0.357558 2 Br s 6 0.137479 1 Pb s 97 0.103105 2 Br dxx 100 0.073419 2 Br dyy 102 0.073395 2 Br dzz 22 -0.052996 1 Pb dxx 91 0.048423 2 Br dxx 62 -0.047549 2 Br s 103 0.038548 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015125D-01 MO Center= -9.3D-01, 1.2D-06, 1.2D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027656 1 Pb s 3 -0.686361 1 Pb s 5 0.611716 1 Pb s 2 0.442997 1 Pb s 4 -0.337464 1 Pb s 37 -0.163583 1 Pb dyy 39 -0.163008 1 Pb dzz 34 -0.159038 1 Pb dxx 1 -0.122208 1 Pb s 63 -0.057446 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170664D-01 MO Center= 1.7D+00, -2.2D-06, -2.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436386 2 Br px 76 0.340370 2 Br px 5 0.236728 1 Pb s 79 0.185426 2 Br px 3 -0.159864 1 Pb s 2 0.103064 1 Pb s 10 0.093924 1 Pb px 6 0.089354 1 Pb s 119 0.087175 2 Br fxxx 4 -0.082357 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662974D-01 MO Center= 2.0D+00, 2.0D-06, 2.0D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304389 2 Br pz 74 0.296186 2 Br py 78 0.254094 2 Br pz 77 0.247246 2 Br py 81 0.160703 2 Br pz 80 0.156372 2 Br py 121 0.077483 2 Br fxxz 120 0.075395 2 Br fxxy 72 -0.069982 2 Br pz 71 -0.068096 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659086D-01 MO Center= 2.0D+00, -3.2D-07, -3.3D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307754 2 Br py 75 -0.299460 2 Br pz 77 0.253246 2 Br py 78 -0.246421 2 Br pz 80 0.165832 2 Br py 81 -0.161362 2 Br pz 120 0.078246 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068630 2 Br py 72 0.066781 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378199D-01 MO Center= -9.9D-01, 1.1D-06, 1.1D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432085 1 Pb pz 17 0.420458 1 Pb py 12 -0.336890 1 Pb pz 11 -0.327818 1 Pb py 15 0.236341 1 Pb pz 14 0.229976 1 Pb py 21 0.092731 1 Pb pz 20 0.090231 1 Pb py 9 0.071505 1 Pb pz 75 -0.070466 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908293D-01 MO Center= -1.0D+00, 1.1D-06, 1.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359769 1 Pb pz 11 -0.302180 1 Pb py 12 0.294043 1 Pb pz 20 0.184551 1 Pb py 21 -0.179588 1 Pb pz 14 0.173092 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074356 2 Br py 75 0.072357 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670925D-01 MO Center= -9.8D-01, 3.3D-06, 3.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543904 1 Pb px 10 -0.425069 1 Pb px 19 0.321549 1 Pb px 13 0.248642 1 Pb px 73 0.243086 2 Br px 6 0.214792 1 Pb s 79 0.139695 2 Br px 64 -0.112734 2 Br s 76 0.100909 2 Br px 53 0.097979 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156587D-01 MO Center= -2.1D-01, -2.8D-06, -2.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665491 2 Br s 6 2.477137 1 Pb s 5 -1.604967 1 Pb s 19 -1.051901 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831485 2 Br dyy 108 -0.832214 2 Br dzz 82 -0.804782 2 Br px 65 0.789307 2 Br s 37 -0.741427 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970611D-02 MO Center= 2.1D+00, -8.3D-05, -8.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546213 1 Pb s 82 -1.141922 2 Br px 19 -1.012768 1 Pb px 5 -0.923023 1 Pb s 66 -0.850278 2 Br s 16 0.723853 1 Pb px 34 -0.659064 1 Pb dxx 37 -0.461399 1 Pb dyy 39 -0.462066 1 Pb dzz 103 0.428070 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224921D-02 MO Center= 1.6D+00, -1.0D-06, -9.7D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882083 2 Br py 84 -0.859197 2 Br pz 80 -0.638972 2 Br py 81 0.622414 2 Br pz 17 -0.532974 1 Pb py 18 0.518994 1 Pb pz 74 -0.516328 2 Br py 75 0.503005 2 Br pz 20 0.314820 1 Pb py 21 -0.306517 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731500D-02 MO Center= 2.0D+00, 9.1D-05, 9.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978737 2 Br pz 83 0.953207 2 Br py 81 -0.672175 2 Br pz 80 -0.654621 2 Br py 75 -0.578666 2 Br pz 74 -0.563503 2 Br py 18 -0.295601 1 Pb pz 17 -0.288031 1 Pb py 126 0.286924 2 Br fyyz 128 0.288110 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767770D-02 MO Center= -1.3D-01, -1.9D-05, -1.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505930 1 Pb px 16 -1.135963 1 Pb px 79 0.915256 2 Br px 82 -0.795343 2 Br px 65 0.732793 2 Br s 73 0.538497 2 Br px 103 -0.510811 2 Br dxx 6 -0.454359 1 Pb s 122 -0.398749 2 Br fxyy 124 -0.398821 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659033D-02 MO Center= -1.0D+00, 2.6D-07, 3.5D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239806 1 Pb py 21 -1.206735 1 Pb pz 17 -1.114027 1 Pb py 18 1.084322 1 Pb pz 83 -0.558884 2 Br py 84 0.544003 2 Br pz 35 -0.376745 1 Pb dxy 36 0.366662 1 Pb dxz 104 0.293120 2 Br dxy 105 -0.285285 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220299D-02 MO Center= -1.3D+00, 3.2D-06, 3.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164615 1 Pb pz 20 1.133495 1 Pb py 18 -1.060255 1 Pb pz 17 -1.031907 1 Pb py 36 -0.483840 1 Pb dxz 35 -0.470956 1 Pb dxy 105 0.351927 2 Br dxz 104 0.342552 2 Br dxy 84 -0.325558 2 Br pz 83 -0.316825 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239689D-02 MO Center= 1.0D+00, 6.3D-06, 6.4D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638487 1 Pb dxy 36 0.621951 1 Pb dxz 104 0.604272 2 Br dxy 17 0.598436 1 Pb py 105 -0.588589 2 Br dxz 18 -0.583017 1 Pb pz 20 -0.557405 1 Pb py 21 0.543099 1 Pb pz 83 0.421924 2 Br py 84 -0.411025 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134491D-02 MO Center= 9.0D-01, 3.0D-05, 3.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755430 1 Pb pz 18 0.738152 1 Pb pz 20 -0.735747 1 Pb py 17 0.718966 1 Pb py 36 -0.587265 1 Pb dxz 35 -0.572086 1 Pb dxy 105 0.543513 2 Br dxz 104 0.529497 2 Br dxy 84 0.460547 2 Br pz 83 0.448604 2 Br py Vector 41 Occ=0.000000D+00 E=-3.445740D-05 MO Center= -5.9D-03, -1.6D-05, -1.6D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466035 1 Pb dyz 107 0.863378 2 Br dyz 6 0.697678 1 Pb s 26 -0.344359 1 Pb dyz 5 -0.284489 1 Pb s 34 -0.206475 1 Pb dxx 32 -0.173031 1 Pb dyz 123 -0.151241 2 Br fxyz 37 -0.149522 1 Pb dyy 95 0.115526 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.409415D-04 MO Center= -5.0D-03, -6.8D-06, -7.0D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727623 1 Pb dyy 39 -0.727729 1 Pb dzz 106 0.432088 2 Br dyy 108 -0.432092 2 Br dzz 25 -0.179220 1 Pb dyy 27 0.179221 1 Pb dzz 122 -0.076500 2 Br fxyy 124 0.076497 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075293 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880864D-02 MO Center= 5.8D-02, 3.8D-07, 3.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.983214 1 Pb s 65 -2.193816 2 Br s 37 -1.789183 1 Pb dyy 39 -1.785803 1 Pb dzz 5 -1.436322 1 Pb s 106 0.797335 2 Br dyy 108 0.796705 2 Br dzz 100 0.574342 2 Br dyy 102 0.574417 2 Br dzz 82 -0.560542 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173859D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379492 2 Br dyz 38 -1.204740 1 Pb dyz 26 0.260879 1 Pb dyz 66 0.209895 2 Br s 95 0.181513 2 Br dyz 54 0.154726 1 Pb fxyz 89 -0.151080 2 Br dyz 79 0.128432 2 Br px 32 0.127472 1 Pb dyz 103 -0.120408 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182329D-02 MO Center= 9.9D-01, 2.0D-06, 2.0D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689675 2 Br dyy 108 -0.689574 2 Br dzz 37 -0.598689 1 Pb dyy 39 0.598939 1 Pb dzz 25 0.136595 1 Pb dyy 27 -0.136606 1 Pb dzz 94 0.090788 2 Br dyy 96 -0.090782 2 Br dzz 53 0.079335 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953388D-02 MO Center= 6.1D-01, -4.3D-06, -4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.112090 1 Pb s 34 -2.087460 1 Pb dxx 5 -1.641866 1 Pb s 37 -1.257324 1 Pb dyy 39 -1.257625 1 Pb dzz 16 1.162805 1 Pb px 66 1.154579 2 Br s 19 -1.113857 1 Pb px 103 -1.032987 2 Br dxx 65 0.852916 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090751D-01 MO Center= 9.2D-01, 5.9D-06, 6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284302 1 Pb s 66 5.525258 2 Br s 5 -4.118143 1 Pb s 37 -3.367533 1 Pb dyy 39 -3.365964 1 Pb dzz 65 3.168666 2 Br s 34 -3.059975 1 Pb dxx 106 -2.371183 2 Br dyy 108 -2.372195 2 Br dzz 103 -1.730150 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347220D-01 MO Center= 4.8D-01, -1.0D-06, -1.1D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384855 1 Pb dxy 36 -1.353949 1 Pb dxz 104 1.108454 2 Br dxy 105 -1.083886 2 Br dxz 83 -0.504159 2 Br py 84 0.493172 2 Br pz 20 0.473682 1 Pb py 21 -0.463321 1 Pb pz 74 0.433887 2 Br py 75 -0.424783 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.348003D-01 MO Center= 6.0D-01, -6.2D-06, -6.4D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.332263 1 Pb dxz 35 1.303034 1 Pb dxy 105 1.101494 2 Br dxz 104 1.077151 2 Br dxy 84 -0.539141 2 Br pz 75 0.531451 2 Br pz 83 -0.527035 2 Br py 74 0.519186 2 Br py 21 0.500640 1 Pb pz 20 0.489436 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579262D-01 MO Center= 2.2D+00, -1.2D-05, -1.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513929 1 Pb s 34 -3.023655 1 Pb dxx 65 -2.974400 2 Br s 5 -2.628986 1 Pb s 73 2.272163 2 Br px 79 1.897428 2 Br px 103 1.871289 2 Br dxx 37 -1.813596 1 Pb dyy 39 -1.813509 1 Pb dzz 66 -1.797738 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850189D-01 MO Center= 1.9D+00, -3.7D-07, -3.8D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878838 2 Br py 81 -2.802924 2 Br pz 74 2.303890 2 Br py 75 -2.243150 2 Br pz 125 -1.580761 2 Br fyyy 127 -1.576177 2 Br fyzz 120 -1.543428 2 Br fxxy 126 1.534238 2 Br fyyz 128 1.539208 2 Br fzzz 121 1.502736 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884415D-01 MO Center= 1.8D+00, 1.2D-05, 1.2D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849017 2 Br pz 80 2.773937 2 Br py 75 2.262523 2 Br pz 74 2.202884 2 Br py 126 -1.559639 2 Br fyyz 128 -1.555442 2 Br fzzz 121 -1.523234 2 Br fxxz 125 -1.514329 2 Br fyyy 127 -1.518885 2 Br fyzz 120 -1.483083 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827491D-01 MO Center= -4.4D-02, -4.9D-06, -5.0D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689354 1 Pb s 79 -5.439763 2 Br px 34 -5.096585 1 Pb dxx 5 -4.218068 1 Pb s 37 -2.800816 1 Pb dyy 39 -2.800921 1 Pb dzz 103 2.465580 2 Br dxx 73 -2.044323 2 Br px 122 1.968516 2 Br fxyy 124 1.968960 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402003D-01 MO Center= 2.5D-02, -2.4D-06, -2.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657034 2 Br s 79 2.131260 2 Br px 50 -1.698600 1 Pb fxxx 34 1.595432 1 Pb dxx 6 -1.255785 1 Pb s 5 1.012683 1 Pb s 100 0.781078 2 Br dyy 102 0.780635 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716528D-01 MO Center= -1.1D+00, 6.1D-07, 6.3D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109151 1 Pb pz 17 3.022991 1 Pb py 52 -1.588726 1 Pb fxxz 51 -1.544632 1 Pb fxxy 57 -1.259248 1 Pb fyyz 59 -1.238130 1 Pb fzzz 58 -1.226120 1 Pb fyzz 56 -1.203151 1 Pb fyyy 21 -1.012051 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772742D-01 MO Center= -1.1D+00, 8.6D-08, 9.8D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122919 1 Pb py 18 -3.036424 1 Pb pz 51 -1.653209 1 Pb fxxy 52 1.607489 1 Pb fxxz 58 -1.333358 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288834 1 Pb fyyy 59 1.251944 1 Pb fzzz 20 -0.998238 1 Pb py 21 0.970565 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207387D-01 MO Center= 6.9D-01, 1.3D-06, 1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248098 2 Br fxxy 121 -1.214520 2 Br fxxz 51 1.038955 1 Pb fxxy 104 1.017129 2 Br dxy 52 -1.010991 1 Pb fxxz 105 -0.989760 2 Br dxz 98 -0.760478 2 Br dxy 99 0.740014 2 Br dxz 74 -0.689288 2 Br py 75 0.670750 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278671D-01 MO Center= -3.1D-01, 4.3D-06, 4.4D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071638 1 Pb fxyz 123 -0.959616 2 Br fxyz 101 -0.948458 2 Br dyz 107 0.582842 2 Br dyz 44 0.480262 1 Pb fxyz 113 0.201441 2 Br fxyz 6 -0.190144 1 Pb s 16 -0.161668 1 Pb px 89 0.153763 2 Br dyz 79 -0.142408 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298129D-01 MO Center= 7.8D-01, -2.6D-06, -2.7D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207777 2 Br fxxz 120 1.175278 2 Br fxxy 105 1.063869 2 Br dxz 104 1.035245 2 Br dxy 52 1.007082 1 Pb fxxz 51 0.980000 1 Pb fxxy 99 -0.820532 2 Br dxz 98 -0.798457 2 Br dxy 75 -0.588014 2 Br pz 74 -0.572185 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329867D-01 MO Center= -1.5D-01, -2.0D-06, -2.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477707 1 Pb fxyy 55 -1.477797 1 Pb fxzz 100 -0.543219 2 Br dyy 102 0.543217 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473484 2 Br fxzz 106 0.349604 2 Br dyy 108 -0.349568 2 Br dzz 43 0.235082 1 Pb fxyy 45 -0.235097 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473310D-01 MO Center= -1.0D+00, 1.2D-06, 1.3D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625548 1 Pb fyyz 58 -1.499522 1 Pb fyzz 59 -0.518176 1 Pb fzzz 56 0.475544 1 Pb fyyy 47 0.267094 1 Pb fyyz 48 -0.246643 1 Pb fyzz 126 0.084291 2 Br fyyz 49 -0.081932 1 Pb fzzz 127 -0.077431 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559028D-01 MO Center= 1.2D+00, 7.3D-06, 7.5D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338243 1 Pb px 79 2.699841 2 Br px 103 -2.543205 2 Br dxx 65 -2.326851 2 Br s 34 1.631269 1 Pb dxx 97 1.615448 2 Br dxx 53 -1.596868 1 Pb fxyy 55 -1.597268 1 Pb fxzz 50 -1.293837 1 Pb fxxx 6 1.223425 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629730D-01 MO Center= -8.9D-01, -3.7D-06, -3.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512022 1 Pb fyzz 57 1.387606 1 Pb fyyz 56 -0.572495 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375310 2 Br dxz 98 0.365162 2 Br dxy 105 -0.363082 2 Br dxz 104 -0.353262 2 Br dxy 48 0.249762 1 Pb fyzz 47 0.228805 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713190D-01 MO Center= 1.7D+00, 8.5D-07, 8.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090356 2 Br dyz 107 -1.752777 2 Br dyz 54 1.435582 1 Pb fxyz 123 -0.781125 2 Br fxyz 6 -0.526511 1 Pb s 65 -0.466438 2 Br s 89 -0.291253 2 Br dyz 16 0.231019 1 Pb px 44 0.228853 1 Pb fxyz 5 0.226519 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730787D-01 MO Center= 1.5D+00, -4.5D-06, -4.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012728 2 Br dyy 102 -1.012680 2 Br dzz 106 -0.856308 2 Br dyy 108 0.856341 2 Br dzz 53 0.811967 1 Pb fxyy 55 -0.811964 1 Pb fxzz 122 -0.435015 2 Br fxyy 124 0.435063 2 Br fxzz 88 -0.140460 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767576D-01 MO Center= 1.5D+00, 2.0D-06, 2.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494272 2 Br dxy 99 -1.454122 2 Br dxz 104 -1.332261 2 Br dxy 105 1.296464 2 Br dxz 74 -0.558371 2 Br py 75 0.543366 2 Br pz 51 0.469063 1 Pb fxxy 52 -0.456480 1 Pb fxxz 120 0.436497 2 Br fxxy 121 -0.424773 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816810D-01 MO Center= 1.3D+00, -7.7D-06, -7.9D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411873 2 Br dxz 98 1.373952 2 Br dxy 105 -1.250885 2 Br dxz 104 -1.217289 2 Br dxy 75 -0.643273 2 Br pz 74 -0.625997 2 Br py 58 -0.599614 1 Pb fyzz 57 -0.584643 1 Pb fyyz 52 0.569161 1 Pb fxxz 51 0.553857 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873146D-01 MO Center= 9.4D-01, 6.1D-07, 6.3D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406478 2 Br s 6 6.723876 1 Pb s 73 3.542117 2 Br px 97 -2.638989 2 Br dxx 5 -2.586064 1 Pb s 16 2.529315 1 Pb px 79 2.505657 2 Br px 64 -2.348204 2 Br s 66 2.274972 2 Br s 119 -2.237893 2 Br fxxx Vector 69 Occ=0.000000D+00 E= 6.363167D-01 MO Center= 2.1D+00, 3.4D-05, -3.2D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.919662 2 Br fyyz 127 -1.787189 2 Br fyzz 128 -0.631110 2 Br fzzz 125 0.586850 2 Br fyyy 116 -0.254357 2 Br fyyz 117 0.236461 2 Br fyzz 118 0.089235 2 Br fzzz 115 -0.083325 2 Br fyyy 57 -0.078225 1 Pb fyyz 58 0.073136 1 Pb fyzz Vector 70 Occ=0.000000D+00 E= 6.363174D-01 MO Center= 1.8D+00, -3.4D-05, 3.4D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.027951 2 Br fxyz 54 1.129290 1 Pb fxyz 113 -0.482713 2 Br fxyz 32 0.324214 1 Pb dyz 44 0.294226 1 Pb fxyz 6 -0.240734 1 Pb s 26 -0.202913 1 Pb dyz 101 0.163333 2 Br dyz 107 -0.163162 2 Br dyz 5 0.121511 1 Pb s Vector 71 Occ=0.000000D+00 E= 6.363655D-01 MO Center= 2.1D+00, 3.7D-06, 2.8D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.906041 2 Br fyzz 126 1.771360 2 Br fyyz 125 -0.643063 2 Br fyyy 128 -0.598367 2 Br fzzz 117 -0.259572 2 Br fyzz 116 -0.241511 2 Br fyyz 123 0.183811 2 Br fxyz 115 0.083715 2 Br fyyy 58 -0.081564 1 Pb fyzz 118 0.077619 2 Br fzzz Vector 72 Occ=0.000000D+00 E= 6.370667D-01 MO Center= 1.8D+00, 2.5D-06, 2.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.008101 2 Br fxyy 124 -2.008084 2 Br fxzz 53 0.584985 1 Pb fxyy 55 -0.584938 1 Pb fxzz 112 -0.239813 2 Br fxyy 114 0.239830 2 Br fxzz 31 0.163395 1 Pb dyy 33 -0.163389 1 Pb dzz 43 0.152737 1 Pb fxyy 45 -0.152725 1 Pb fxzz Vector 73 Occ=0.000000D+00 E= 7.258646D-01 MO Center= 2.8D+00, -4.6D-05, -4.7D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 23.777028 2 Br s 6 15.411269 1 Pb s 64 -7.278913 2 Br s 5 -6.333278 1 Pb s 100 -5.956987 2 Br dyy 102 -5.956602 2 Br dzz 97 -5.857869 2 Br dxx 66 5.138731 2 Br s 73 -4.821612 2 Br px 103 -4.737971 2 Br dxx Vector 74 Occ=0.000000D+00 E= 7.652328D-01 MO Center= 1.4D+00, -7.0D-07, -7.2D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -3.051896 2 Br fxxy 74 2.985780 2 Br py 121 2.970087 2 Br fxxz 75 -2.905819 2 Br pz 71 1.558998 2 Br py 72 -1.517248 2 Br pz 125 -1.008263 2 Br fyyy 127 -1.007630 2 Br fyzz 126 0.980628 2 Br fyyz 128 0.981297 2 Br fzzz Vector 75 Occ=0.000000D+00 E= 7.685961D-01 MO Center= 1.4D+00, 1.8D-05, 1.8D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.109225 2 Br pz 121 -3.087892 2 Br fxxz 74 3.025691 2 Br py 120 -3.005020 2 Br fxxy 72 1.623556 2 Br pz 71 1.579936 2 Br py 126 -1.079774 2 Br fyyz 128 -1.081827 2 Br fzzz 125 -1.052791 2 Br fyyy 127 -1.050579 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 7.762947D-01 MO Center= -8.2D-01, 4.3D-06, 4.4D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 43.697967 1 Pb s 5 -19.841739 1 Pb s 34 -13.210556 1 Pb dxx 37 -11.051851 1 Pb dyy 39 -11.028870 1 Pb dzz 73 3.341701 2 Br px 16 -2.773453 1 Pb px 33 -2.659688 1 Pb dzz 31 -2.622049 1 Pb dyy 28 -1.812286 1 Pb dxx Vector 77 Occ=0.000000D+00 E= 7.888080D-01 MO Center= -1.1D+00, 3.7D-06, 3.8D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.947037 1 Pb s 65 -3.424322 2 Br s 5 -3.056071 1 Pb s 73 -2.187731 2 Br px 16 2.070451 1 Pb px 32 -2.059103 1 Pb dyz 37 -1.846642 1 Pb dyy 39 -1.812143 1 Pb dzz 53 -1.319293 1 Pb fxyy 55 -1.315819 1 Pb fxzz Vector 78 Occ=0.000000D+00 E= 7.997293D-01 MO Center= -1.0D+00, -5.8D-07, -6.0D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.496693 1 Pb dyy 33 -1.496734 1 Pb dzz 37 -0.926940 1 Pb dyy 39 0.927891 1 Pb dzz 25 -0.701886 1 Pb dyy 27 0.701960 1 Pb dzz 122 -0.318173 2 Br fxyy 124 0.317997 2 Br fxzz 106 0.130287 2 Br dyy 108 -0.130420 2 Br dzz Vector 79 Occ=0.000000D+00 E= 8.020529D-01 MO Center= 1.8D+00, -1.8D-07, -1.8D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.071342 2 Br py 75 -6.882176 2 Br pz 71 3.743012 2 Br py 125 -3.734929 2 Br fyyy 127 -3.731323 2 Br fyzz 72 -3.642883 2 Br pz 126 3.631229 2 Br fyyz 128 3.635123 2 Br fzzz 80 3.067418 2 Br py 81 -2.985364 2 Br pz Vector 80 Occ=0.000000D+00 E= 8.056360D-01 MO Center= 1.8D+00, 2.4D-05, 2.4D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 6.976947 2 Br pz 74 6.790504 2 Br py 72 3.692127 2 Br pz 126 -3.696175 2 Br fyyz 128 -3.692258 2 Br fzzz 71 3.593463 2 Br py 125 -3.593467 2 Br fyyy 127 -3.597735 2 Br fyzz 81 3.038536 2 Br pz 80 2.957336 2 Br py Vector 81 Occ=0.000000D+00 E= 8.194557D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 44.065223 1 Pb s 5 -20.375075 1 Pb s 37 -11.524142 1 Pb dyy 39 -11.552101 1 Pb dzz 34 -10.415740 1 Pb dxx 28 -3.000493 1 Pb dxx 65 -2.686602 2 Br s 31 -1.912297 1 Pb dyy 33 -1.867109 1 Pb dzz 32 1.666454 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 8.352490D-01 MO Center= -9.6D-01, -4.7D-07, -4.8D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.162107 1 Pb dxy 74 2.165380 2 Br py 30 -2.104455 1 Pb dxz 75 -2.107743 2 Br pz 35 -1.711990 1 Pb dxy 36 1.666358 1 Pb dxz 125 -1.238652 2 Br fyyy 127 -1.239916 2 Br fyzz 126 1.207025 2 Br fyyz 128 1.205648 2 Br fzzz Vector 83 Occ=0.000000D+00 E= 8.401070D-01 MO Center= -9.7D-01, 6.6D-06, 6.8D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.178246 2 Br pz 30 2.149067 1 Pb dxz 74 2.120101 2 Br py 29 2.091784 1 Pb dxy 36 -1.759864 1 Pb dxz 35 -1.712939 1 Pb dxy 126 -1.272158 2 Br fyyz 128 -1.272549 2 Br fzzz 125 -1.238589 2 Br fyyy 127 -1.238169 2 Br fyzz Vector 84 Occ=0.000000D+00 E= 8.831205D-01 MO Center= 1.4D+00, -7.0D-06, -7.2D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.178802 1 Pb s 79 -7.612302 2 Br px 73 -7.224950 2 Br px 122 6.056531 2 Br fxyy 124 6.056315 2 Br fxzz 34 -5.129473 1 Pb dxx 5 -4.765670 1 Pb s 103 4.009531 2 Br dxx 65 -3.930426 2 Br s 70 -3.819059 2 Br px Vector 85 Occ=0.000000D+00 E= 1.035696D+00 MO Center= 4.9D-01, -1.5D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.343208 1 Pb s 5 -8.699822 1 Pb s 37 -4.677966 1 Pb dyy 39 -4.678442 1 Pb dzz 34 -4.213859 1 Pb dxx 16 3.212561 1 Pb px 53 -1.842358 1 Pb fxyy 55 -1.842594 1 Pb fxzz 103 -1.815684 2 Br dxx 65 1.712302 2 Br s Vector 86 Occ=0.000000D+00 E= 1.364795D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.988229 1 Pb py 15 -3.882352 1 Pb pz 58 -3.408793 1 Pb fyzz 51 -3.389810 1 Pb fxxy 56 -3.396751 1 Pb fyyy 57 3.319301 1 Pb fyyz 52 3.299811 1 Pb fxxz 59 3.306232 1 Pb fzzz 17 2.926463 1 Pb py 18 -2.848752 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.386995D+00 MO Center= -1.1D+00, -9.2D-07, -9.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.002768 1 Pb pz 14 3.896469 1 Pb py 52 -3.420970 1 Pb fxxz 57 -3.428963 1 Pb fyyz 59 -3.433778 1 Pb fzzz 51 -3.330130 1 Pb fxxy 56 -3.342731 1 Pb fyyy 58 -3.337510 1 Pb fyzz 18 2.964687 1 Pb pz 17 2.885977 1 Pb py Vector 88 Occ=0.000000D+00 E= 1.416754D+00 MO Center= -1.5D-01, -7.9D-08, -8.2D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 26.293872 2 Br s 64 -7.796124 2 Br s 100 -7.792566 2 Br dyy 102 -7.792666 2 Br dzz 97 -7.576609 2 Br dxx 13 -4.969566 1 Pb px 50 4.387936 1 Pb fxxx 53 4.373546 1 Pb fxyy 55 4.372895 1 Pb fxzz 6 4.287996 1 Pb s Vector 89 Occ=0.000000D+00 E= 1.436117D+00 MO Center= 1.7D+00, -1.6D-06, -1.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 54.767505 2 Br s 6 20.028733 1 Pb s 64 -16.470011 2 Br s 97 -16.233564 2 Br dxx 100 -15.753381 2 Br dyy 102 -15.753427 2 Br dzz 103 -7.558092 2 Br dxx 106 -7.324688 2 Br dyy 108 -7.324723 2 Br dzz 66 5.943168 2 Br s Vector 90 Occ=0.000000D+00 E= 1.760732D+00 MO Center= 1.4D+00, 3.0D-06, 3.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.509522 2 Br dxy 98 -1.487125 2 Br dxy 93 -1.468964 2 Br dxz 99 1.447169 2 Br dxz 110 -1.355432 2 Br fxxy 111 1.319011 2 Br fxxz 41 -0.832890 1 Pb fxxy 42 0.810504 1 Pb fxxz 104 0.725650 2 Br dxy 105 -0.706152 2 Br dxz Vector 91 Occ=0.000000D+00 E= 1.766278D+00 MO Center= 1.5D+00, 7.6D-06, 7.8D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.576840 2 Br dxz 99 -1.555540 2 Br dxz 92 1.534465 2 Br dxy 98 -1.513738 2 Br dxy 111 -1.334589 2 Br fxxz 110 -1.298727 2 Br fxxy 105 0.748224 2 Br dxz 42 -0.740737 1 Pb fxxz 104 0.728118 2 Br dxy 41 -0.720839 1 Pb fxxy Vector 92 Occ=0.000000D+00 E= 1.799876D+00 MO Center= 1.1D+00, -1.0D-05, -1.1D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.828699 1 Pb s 113 -4.358733 2 Br fxyz 65 -3.951017 2 Br s 123 2.770345 2 Br fxyz 5 -2.482873 1 Pb s 44 2.221288 1 Pb fxyz 34 -1.851741 1 Pb dxx 73 1.719080 2 Br px 37 -1.691003 1 Pb dyy 39 -1.689185 1 Pb dzz Vector 93 Occ=0.000000D+00 E= 1.801729D+00 MO Center= 1.2D+00, -5.1D-06, -5.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.262437 2 Br fxyy 114 -2.263343 2 Br fxzz 122 -1.443103 2 Br fxyy 124 1.442099 2 Br fxzz 43 -1.056600 1 Pb fxyy 45 1.056318 1 Pb fxzz 53 0.517346 1 Pb fxyy 55 -0.516381 1 Pb fxzz 94 -0.417994 2 Br dyy 96 0.418113 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.810554D+00 MO Center= 2.0D+00, 6.8D-06, 7.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.636658 1 Pb s 95 -2.628156 2 Br dyz 65 -2.537445 2 Br s 101 2.524458 2 Br dyz 5 -1.703355 1 Pb s 34 -1.259044 1 Pb dxx 73 1.240203 2 Br px 37 -1.151135 1 Pb dyy 39 -1.148060 1 Pb dzz 107 -1.006823 2 Br dyz Vector 95 Occ=0.000000D+00 E= 1.811124D+00 MO Center= 2.0D+00, 1.9D-07, 1.9D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.298145 2 Br dyy 96 -1.298195 2 Br dzz 100 -1.247156 2 Br dyy 102 1.245765 2 Br dzz 112 0.555579 2 Br fxyy 114 -0.555037 2 Br fxzz 43 -0.537669 1 Pb fxyy 45 0.537813 1 Pb fxzz 106 0.495942 2 Br dyy 108 -0.496450 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.823020D+00 MO Center= 1.2D+00, -1.6D-05, -1.7D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.508720 1 Pb s 65 -14.655289 2 Br s 5 -9.406495 1 Pb s 73 7.052447 2 Br px 34 -6.867176 1 Pb dxx 37 -6.328112 1 Pb dyy 39 -6.329596 1 Pb dzz 100 4.910033 2 Br dyy 102 4.901012 2 Br dzz 64 4.491415 2 Br s Vector 97 Occ=0.000000D+00 E= 1.844662D+00 MO Center= 1.5D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.297159 2 Br dxy 99 1.262281 2 Br dxz 110 1.265650 2 Br fxxy 92 1.243247 2 Br dxy 111 -1.231634 2 Br fxxz 93 -1.209818 2 Br dxz 120 -1.203985 2 Br fxxy 121 1.171625 2 Br fxxz 116 1.109169 2 Br fyyz 117 -1.082308 2 Br fyzz Vector 98 Occ=0.000000D+00 E= 1.848536D+00 MO Center= 1.6D+00, 1.4D-05, 1.4D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.036696 2 Br fyzz 116 1.856115 2 Br fyyz 127 -1.421949 2 Br fyzz 126 -1.305972 2 Br fyyz 115 -0.927827 2 Br fyyy 118 -0.874329 2 Br fzzz 48 0.621099 1 Pb fyzz 47 0.564708 1 Pb fyyz 125 0.520922 2 Br fyyy 128 0.483489 2 Br fzzz Vector 99 Occ=0.000000D+00 E= 1.849492D+00 MO Center= 1.8D+00, -3.2D-06, -3.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.183335 2 Br fyyz 117 -1.993800 2 Br fyzz 126 -1.509829 2 Br fyyz 127 1.387652 2 Br fyzz 118 -0.939096 2 Br fzzz 115 0.881846 2 Br fyyy 128 0.538977 2 Br fzzz 125 -0.499224 2 Br fyyy 47 0.485337 1 Pb fyyz 48 -0.442472 1 Pb fyzz Vector 100 Occ=0.000000D+00 E= 1.851434D+00 MO Center= 1.7D+00, -2.6D-06, -2.7D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.431818 2 Br fxxz 117 -1.406513 2 Br fyzz 110 1.393162 2 Br fxxy 116 -1.357434 2 Br fyyz 121 -1.300465 2 Br fxxz 120 -1.265379 2 Br fxxy 99 -1.196782 2 Br dxz 98 -1.164460 2 Br dxy 93 1.134965 2 Br dxz 92 1.104311 2 Br dxy Vector 101 Occ=0.000000D+00 E= 1.871467D+00 MO Center= -6.5D-01, 7.6D-07, 7.8D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.783443 1 Pb fyzz 47 1.641162 1 Pb fyyz 58 -1.086580 1 Pb fyzz 57 -1.007047 1 Pb fyyz 117 -0.828280 2 Br fyzz 116 -0.756406 2 Br fyyz 46 -0.612465 1 Pb fyyy 49 -0.565542 1 Pb fzzz 127 0.561167 2 Br fyzz 126 0.512703 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 1.873827D+00 MO Center= -7.1D-01, 5.1D-07, 5.2D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.837522 1 Pb fyyz 48 -1.694610 1 Pb fyzz 57 -0.937015 1 Pb fyyz 116 -0.864714 2 Br fyyz 58 0.852773 1 Pb fyzz 117 0.803907 2 Br fyzz 126 0.594594 2 Br fyyz 49 -0.585186 1 Pb fzzz 127 -0.553670 2 Br fyzz 46 0.536781 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 1.902091D+00 MO Center= -8.1D-03, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.527569 1 Pb fxyz 113 3.189766 2 Br fxyz 123 -2.362613 2 Br fxyz 54 -2.176409 1 Pb fxyz 65 1.409082 2 Br s 73 -0.958129 2 Br px 6 -0.946992 1 Pb s 70 -0.550678 2 Br px 102 -0.498522 2 Br dzz 100 -0.489086 2 Br dyy Vector 104 Occ=0.000000D+00 E= 1.903436D+00 MO Center= -4.4D-02, 3.3D-06, 3.4D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.781379 1 Pb fxyy 45 -1.781368 1 Pb fxzz 112 1.595446 2 Br fxyy 114 -1.595555 2 Br fxzz 122 -1.183622 2 Br fxyy 124 1.183528 2 Br fxzz 53 -1.102185 1 Pb fxyy 55 1.102243 1 Pb fxzz 100 -0.174647 2 Br dyy 102 0.174723 2 Br dzz Vector 105 Occ=0.000000D+00 E= 1.983939D+00 MO Center= 5.3D-01, -6.2D-07, -6.4D-07, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 83.455014 1 Pb s 5 -27.634210 1 Pb s 37 -20.124199 1 Pb dyy 39 -20.124265 1 Pb dzz 34 -19.432800 1 Pb dxx 65 -9.786551 2 Br s 31 -8.372351 1 Pb dyy 33 -8.372387 1 Pb dzz 28 -8.209716 1 Pb dxx 4 -8.151422 1 Pb s Vector 106 Occ=0.000000D+00 E= 2.004704D+00 MO Center= 2.5D-01, -4.4D-07, -4.5D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.280819 2 Br fxxy 111 -2.219441 2 Br fxxz 74 -1.617349 2 Br py 75 1.573834 2 Br pz 41 -1.534029 1 Pb fxxy 42 1.492747 1 Pb fxxz 51 1.096474 1 Pb fxxy 52 -1.066971 1 Pb fxxz 120 -1.068801 2 Br fxxy 121 1.040035 2 Br fxxz Vector 107 Occ=0.000000D+00 E= 2.021656D+00 MO Center= 6.9D-02, -3.6D-06, -3.7D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.179446 2 Br fxxz 110 2.120793 2 Br fxxy 75 -1.698685 2 Br pz 74 -1.652963 2 Br py 42 -1.616575 1 Pb fxxz 41 -1.573070 1 Pb fxxy 52 1.107289 1 Pb fxxz 51 1.077486 1 Pb fxxy 126 1.024016 2 Br fyyz 128 1.017749 2 Br fzzz Vector 108 Occ=0.000000D+00 E= 2.024688D+00 MO Center= 6.8D-01, 1.0D-06, 1.0D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 76.260456 1 Pb s 5 -25.360944 1 Pb s 34 -18.947375 1 Pb dxx 37 -18.713489 1 Pb dyy 39 -18.713671 1 Pb dzz 65 -11.207942 2 Br s 28 -8.082433 1 Pb dxx 4 -7.978977 1 Pb s 31 -7.709868 1 Pb dyy 33 -7.709809 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.135483D+00 MO Center= 2.1D+00, 2.6D-07, 2.7D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.204045 2 Br py 75 -18.683020 2 Br pz 71 10.996175 2 Br py 72 -10.697838 2 Br pz 77 -6.402290 2 Br py 78 6.228589 2 Br pz 120 -6.158071 2 Br fxxy 125 -6.063448 2 Br fyyy 127 -6.062277 2 Br fyzz 121 5.990996 2 Br fxxz Vector 110 Occ=0.000000D+00 E= 2.137680D+00 MO Center= 2.1D+00, 3.9D-06, 4.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.182223 2 Br pz 74 18.661788 2 Br py 72 10.984134 2 Br pz 71 10.686122 2 Br py 78 -6.396991 2 Br pz 77 -6.223434 2 Br py 121 -6.152790 2 Br fxxz 126 -6.062091 2 Br fyyz 128 -6.060653 2 Br fzzz 120 -5.985858 2 Br fxxy Vector 111 Occ=0.000000D+00 E= 2.178750D+00 MO Center= 2.0D-01, 4.4D-07, 4.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.088413 1 Pb s 73 14.229979 2 Br px 70 8.171488 2 Br px 122 -6.273682 2 Br fxyy 124 -6.274476 2 Br fxzz 5 -5.405236 1 Pb s 79 5.236529 2 Br px 76 -4.976753 2 Br px 109 -4.697862 2 Br fxxx 119 -4.097503 2 Br fxxx Vector 112 Occ=0.000000D+00 E= 2.255092D+00 MO Center= 1.7D+00, -1.6D-06, -1.7D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 23.537894 2 Br px 6 -14.377222 1 Pb s 70 13.438410 2 Br px 65 12.074425 2 Br s 119 -8.556600 2 Br fxxx 76 -7.780272 2 Br px 112 -7.156310 2 Br fxyy 114 -7.156700 2 Br fxzz 122 -6.818099 2 Br fxyy 124 -6.817727 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.892199D+00 MO Center= -1.1D+00, -1.0D-10, 2.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050490 1 Pb py 15 -5.887829 1 Pb pz 56 -3.266604 1 Pb fyyy 58 -3.275246 1 Pb fyzz 51 -3.249707 1 Pb fxxy 57 3.187917 1 Pb fyyz 59 3.178537 1 Pb fzzz 52 3.162338 1 Pb fxxz 41 -2.501390 1 Pb fxxy 46 -2.499583 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 3.925518D+00 MO Center= -1.1D+00, -6.8D-07, -7.0D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.032331 1 Pb pz 14 5.870173 1 Pb py 52 -3.243969 1 Pb fxxz 57 -3.247872 1 Pb fyyz 59 -3.257366 1 Pb fzzz 51 -3.156770 1 Pb fxxy 56 -3.170075 1 Pb fyyy 58 -3.159769 1 Pb fyzz 47 -2.506054 1 Pb fyyz 42 -2.490609 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 3.952677D+00 MO Center= -1.0D+00, 3.9D-07, 4.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.774538 1 Pb px 50 -4.986810 1 Pb fxxx 53 -4.995859 1 Pb fxyy 55 -4.995611 1 Pb fxzz 6 -4.202179 1 Pb s 40 -3.581248 1 Pb fxxx 43 -3.596521 1 Pb fxyy 45 -3.597195 1 Pb fxzz 16 3.352812 1 Pb px 5 2.202984 1 Pb s Vector 116 Occ=0.000000D+00 E= 4.251456D+00 MO Center= 1.7D+00, 3.0D-05, 3.1D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 27.581021 2 Br px 70 14.751972 2 Br px 109 -9.952824 2 Br fxxx 112 -9.958100 2 Br fxyy 114 -9.958094 2 Br fxzz 122 -6.961805 2 Br fxyy 124 -6.961814 2 Br fxzz 119 -6.884816 2 Br fxxx 76 -6.405217 2 Br px 65 6.206413 2 Br s Vector 117 Occ=0.000000D+00 E= 4.295830D+00 MO Center= 2.1D+00, 4.9D-09, -3.2D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.454858 2 Br py 75 -26.732732 2 Br pz 71 14.668324 2 Br py 72 -14.282514 2 Br pz 110 -9.940431 2 Br fxxy 115 -9.942223 2 Br fyyy 117 -9.941817 2 Br fyzz 111 9.678973 2 Br fxxz 116 9.680294 2 Br fyyz 118 9.680728 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.296825D+00 MO Center= 2.1D+00, -5.7D-05, -5.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.475685 2 Br pz 74 26.752984 2 Br py 72 14.680295 2 Br pz 71 14.294154 2 Br py 111 -9.946479 2 Br fxxz 116 -9.948128 2 Br fyyz 118 -9.947891 2 Br fzzz 110 -9.684855 2 Br fxxy 115 -9.686222 2 Br fyyy 117 -9.686484 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.349196D+00 MO Center= 2.4D+00, 2.7D-05, 2.8D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 30.535206 2 Br px 70 16.397887 2 Br px 109 -10.828968 2 Br fxxx 112 -10.852476 2 Br fxyy 114 -10.852516 2 Br fxzz 119 -8.083825 2 Br fxxx 122 -8.013881 2 Br fxyy 124 -8.013846 2 Br fxzz 76 -7.315919 2 Br px 62 -4.899261 2 Br s Vector 120 Occ=0.000000D+00 E= 4.927282D+00 MO Center= -9.6D-01, -7.2D-09, -7.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 82.062069 1 Pb s 4 -29.255723 1 Pb s 37 -19.694203 1 Pb dyy 39 -19.694169 1 Pb dzz 34 -19.207833 1 Pb dxx 5 -17.025369 1 Pb s 3 13.272857 1 Pb s 28 -11.316733 1 Pb dxx 31 -11.212539 1 Pb dyy 33 -11.212673 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.034006D+00 MO Center= 2.1D+00, -5.4D-08, -5.5D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.286429 2 Br s 65 41.251753 2 Br s 62 35.901037 2 Br s 64 -20.627741 2 Br s 97 -18.456959 2 Br dxx 100 -18.330754 2 Br dyy 102 -18.330751 2 Br dzz 94 -13.289937 2 Br dyy 96 -13.289941 2 Br dzz 91 -13.220380 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.514174D+01 MO Center= -1.0D+00, 1.1D-08, 1.1D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.405821 1 Pb s 6 -37.175352 1 Pb s 5 29.360069 1 Pb s 3 -19.045275 1 Pb s 22 -16.194598 1 Pb dxx 25 -16.180330 1 Pb dyy 27 -16.180320 1 Pb dzz 37 8.892611 1 Pb dyy 39 8.892604 1 Pb dzz 34 8.662270 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901375D+01 MO Center= -1.1D+00, 1.5D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176889 1 Pb py 15 -1.145157 1 Pb pz 8 -1.031013 1 Pb py 9 1.003214 1 Pb pz 41 -0.705272 1 Pb fxxy 46 -0.704475 1 Pb fyyy 48 -0.704245 1 Pb fyzz 42 0.686256 1 Pb fxxz 47 0.685238 1 Pb fyyz 49 0.685487 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.902140D+01 MO Center= -1.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178226 1 Pb pz 14 1.146458 1 Pb py 9 -1.031116 1 Pb pz 8 -1.003314 1 Pb py 42 -0.705902 1 Pb fxxz 47 -0.705250 1 Pb fyyz 49 -0.705084 1 Pb fzzz 41 -0.686869 1 Pb fxxy 46 -0.686068 1 Pb fyyy 48 -0.686249 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.904030D+01 MO Center= -1.1D+00, 2.4D-09, 2.5D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720247 1 Pb px 7 -1.439704 1 Pb px 6 -1.387278 1 Pb s 40 -1.011790 1 Pb fxxx 43 -1.011983 1 Pb fxyy 45 -1.011992 1 Pb fxzz 10 0.927114 1 Pb px 50 -0.925998 1 Pb fxxx 53 -0.927408 1 Pb fxyy 55 -0.927403 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.677134D+01 MO Center= -1.1D+00, -4.8D-09, -4.8D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.901527 1 Pb s 5 25.647945 1 Pb s 22 -14.748449 1 Pb dxx 25 -14.743496 1 Pb dyy 27 -14.743494 1 Pb dzz 6 -14.596728 1 Pb s 2 -14.152091 1 Pb s 3 -10.631802 1 Pb s 1 6.410236 1 Pb s 37 3.487718 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.849855D+01 MO Center= 2.1D+00, 1.0D-10, 1.0D-10, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587916 2 Br s 85 -15.974344 2 Br dxx 88 -15.973408 2 Br dyy 90 -15.973408 2 Br dzz 61 15.314102 2 Br s 64 13.081413 2 Br s 63 5.271494 2 Br s 91 -4.103574 2 Br dxx 94 -4.109250 2 Br dyy 96 -4.109250 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323916D+02 MO Center= -1.1D+00, 2.5D-10, 2.5D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.204575 1 Pb s 5 11.031140 1 Pb s 2 -7.499627 1 Pb s 22 -6.373116 1 Pb dxx 25 -6.371459 1 Pb dyy 27 -6.371459 1 Pb dzz 6 -5.121442 1 Pb s 1 4.916620 1 Pb s 3 -4.035832 1 Pb s 37 1.223073 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.856363D+02 MO Center= 2.1D+00, -5.4D-12, -5.6D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025554 2 Br s Vector 2 Occ=1.000000D+00 E=-6.359280D+01 MO Center= 2.1D+00, -5.5D-09, -5.7D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949823 2 Br s 62 -0.097161 2 Br s 65 -0.050551 2 Br s 85 0.049078 2 Br dxx 88 0.049001 2 Br dyy 90 0.049001 2 Br dzz 63 -0.047396 2 Br s 64 -0.031404 2 Br s 91 0.025908 2 Br dxx 94 0.025897 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.741557D+01 MO Center= 2.1D+00, -1.4D-10, -1.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.741467D+01 MO Center= 2.1D+00, -1.8D-10, -1.8D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.716979 2 Br py 69 -0.697674 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.741449D+01 MO Center= 2.1D+00, 5.1D-09, 5.2D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.716979 2 Br pz 68 0.697674 2 Br py Vector 6 Occ=1.000000D+00 E=-9.246897D+00 MO Center= 2.1D+00, -9.1D-08, -9.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943971 2 Br s 64 0.059299 2 Br s 65 0.034720 2 Br s Vector 7 Occ=1.000000D+00 E=-7.069908D+00 MO Center= 2.1D+00, -3.3D-08, -3.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023685 2 Br px 73 0.093192 2 Br px 112 -0.034899 2 Br fxyy 114 -0.034901 2 Br fxzz 109 -0.033826 2 Br fxxx 76 0.027287 2 Br px 119 -0.025251 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-7.060805D+00 MO Center= 2.1D+00, -3.2D-08, -3.2D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.726473 2 Br py 72 -0.706914 2 Br pz 74 0.051528 2 Br py 75 -0.050141 2 Br pz Vector 9 Occ=1.000000D+00 E=-7.060287D+00 MO Center= 2.1D+00, 4.6D-08, 4.7D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.726418 2 Br pz 71 0.706860 2 Br py 75 0.051389 2 Br pz 74 0.050005 2 Br py Vector 10 Occ=1.000000D+00 E=-5.968832D+00 MO Center= -1.1D+00, 4.8D-09, 4.6D-09, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.000216 1 Pb s 2 0.961987 1 Pb s 4 -0.415553 1 Pb s 1 -0.295776 1 Pb s 6 -0.190571 1 Pb s 37 0.046117 1 Pb dyy 39 0.046123 1 Pb dzz 34 0.044979 1 Pb dxx 5 -0.042173 1 Pb s 28 0.040918 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.771401D+00 MO Center= -1.1D+00, -2.8D-09, -2.4D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802440 1 Pb py 12 -0.780831 1 Pb pz 8 -0.201279 1 Pb py 9 0.195859 1 Pb pz Vector 12 Occ=1.000000D+00 E=-3.770829D+00 MO Center= -1.1D+00, 4.6D-09, 4.8D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119555 1 Pb px 7 -0.280860 1 Pb px 13 0.025490 1 Pb px Vector 13 Occ=1.000000D+00 E=-3.754381D+00 MO Center= -1.1D+00, -1.2D-08, -1.3D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803960 1 Pb pz 11 0.782311 1 Pb py 9 -0.201609 1 Pb pz 8 -0.196181 1 Pb py Vector 14 Occ=1.000000D+00 E=-3.107379D+00 MO Center= 2.1D+00, 1.1D-08, 1.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971331 2 Br dxx 88 -0.485973 2 Br dyy 90 -0.485351 2 Br dzz 91 0.064462 2 Br dxx 94 -0.045270 2 Br dyy 96 -0.045222 2 Br dzz 65 0.038961 2 Br s Vector 15 Occ=1.000000D+00 E=-3.102213D+00 MO Center= 2.1D+00, 4.5D-09, 4.7D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.206100 2 Br dxy 87 -1.173627 2 Br dxz 92 0.089138 2 Br dxy 93 -0.086738 2 Br dxz Vector 16 Occ=1.000000D+00 E=-3.101798D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.206125 2 Br dxz 86 1.173652 2 Br dxy 93 0.089073 2 Br dxz 92 0.086675 2 Br dxy Vector 17 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 2.4D-08, 2.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840694 2 Br dyy 90 -0.840694 2 Br dzz 94 0.063329 2 Br dyy 96 -0.063329 2 Br dzz 89 0.045896 2 Br dyz Vector 18 Occ=1.000000D+00 E=-3.090182D+00 MO Center= 2.1D+00, 2.4D-08, 2.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681234 2 Br dyz 95 0.126646 2 Br dyz 90 0.029534 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216685D+00 MO Center= -1.1D+00, 1.6D-08, 1.7D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791478 1 Pb dxx 26 0.786328 1 Pb dyz 25 -0.406391 1 Pb dyy 27 -0.384923 1 Pb dzz 28 0.127962 1 Pb dxx 32 0.122800 1 Pb dyz 31 -0.062288 1 Pb dyy 33 -0.058935 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216228D+00 MO Center= -1.1D+00, 2.9D-08, 3.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134107 1 Pb dxy 24 -1.103567 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172792 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199458D+00 MO Center= -1.1D+00, 6.2D-08, 6.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794472 1 Pb dyy 27 -0.794472 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043380 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199094D+00 MO Center= -1.1D+00, 1.8D-07, 1.9D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138898 1 Pb dxz 23 1.108229 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165524 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194328D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378557 1 Pb dyz 22 -0.456994 1 Pb dxx 27 0.244351 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203335 1 Pb dyz 6 -0.093558 1 Pb s 28 -0.058708 1 Pb dxx 33 0.046012 1 Pb dzz 31 0.040460 1 Pb dyy 3 0.026934 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -3.4D-07, -3.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600807 2 Br s 65 0.305370 2 Br s 64 0.265419 2 Br s 5 0.043269 1 Pb s 22 -0.042779 1 Pb dxx 3 -0.040654 1 Pb s 62 -0.035624 2 Br s 73 -0.029872 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395593D-01 MO Center= -9.8D-01, 2.0D-06, 2.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407855 1 Pb s 3 -0.716652 1 Pb s 5 0.490631 1 Pb s 2 0.446543 1 Pb s 4 -0.320090 1 Pb s 37 -0.241613 1 Pb dyy 39 -0.241580 1 Pb dzz 34 -0.229174 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095300 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482805D-01 MO Center= 2.0D+00, -2.7D-07, -2.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285130 2 Br py 75 -0.277454 2 Br pz 77 0.251377 2 Br py 78 -0.244609 2 Br pz 80 0.177654 2 Br py 81 -0.172872 2 Br pz 71 -0.077060 2 Br py 72 0.074985 2 Br pz 120 0.075359 2 Br fxxy 121 -0.073331 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466327D-01 MO Center= 2.0D+00, 1.3D-06, 1.3D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295697 2 Br pz 74 0.287737 2 Br py 78 0.249187 2 Br pz 77 0.242478 2 Br py 81 0.178827 2 Br pz 80 0.174012 2 Br py 72 -0.071741 2 Br pz 121 0.070201 2 Br fxxz 71 -0.069810 2 Br py 120 0.068311 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781592D-01 MO Center= 1.3D+00, 6.9D-07, 7.0D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315726 1 Pb px 76 -0.291413 2 Br px 6 -0.275490 1 Pb s 79 -0.216010 2 Br px 10 -0.201058 1 Pb px 73 -0.198341 2 Br px 70 0.148055 2 Br px 119 -0.117027 2 Br fxxx 13 0.114198 1 Pb px 3 0.103623 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912970D-01 MO Center= -1.0D+00, 1.4D-06, 1.5D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485421 1 Pb py 18 -0.472347 1 Pb pz 11 -0.287031 1 Pb py 12 0.279301 1 Pb pz 20 0.182701 1 Pb py 21 -0.177781 1 Pb pz 14 0.164996 1 Pb py 15 -0.160552 1 Pb pz 8 0.060609 1 Pb py 74 -0.059500 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726244D-01 MO Center= -1.1D+00, 5.6D-06, 5.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629712 1 Pb py 12 -0.268173 1 Pb pz 11 -0.260951 1 Pb py 21 0.199582 1 Pb pz 20 0.194207 1 Pb py 15 0.184630 1 Pb pz 14 0.179659 1 Pb py 57 -0.165080 1 Pb fyyz 58 -0.163450 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464481D-01 MO Center= -5.3D-01, -8.8D-06, -9.1D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929379 1 Pb s 16 0.677516 1 Pb px 10 -0.357698 1 Pb px 19 0.340934 1 Pb px 79 0.303228 2 Br px 65 -0.261972 2 Br s 34 -0.246863 1 Pb dxx 37 -0.206944 1 Pb dyy 39 -0.207527 1 Pb dzz 13 0.199714 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357550D-01 MO Center= -1.2D-01, 3.0D-05, 3.1D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.881757 1 Pb s 66 -3.046692 2 Br s 5 -1.123442 1 Pb s 39 -1.099282 1 Pb dzz 37 -1.090410 1 Pb dyy 82 0.806820 2 Br px 34 -0.796480 1 Pb dxx 106 0.734288 2 Br dyy 108 0.733632 2 Br dzz 103 0.594939 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770627D-02 MO Center= 3.1D+00, 1.4D-04, 1.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759545 1 Pb s 66 1.462534 2 Br s 82 0.923849 2 Br px 5 -0.707374 1 Pb s 73 -0.671461 2 Br px 79 -0.638724 2 Br px 39 -0.631174 1 Pb dzz 37 -0.622712 1 Pb dyy 119 0.329527 2 Br fxxx 38 -0.310111 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.304003D-02 MO Center= 1.7D+00, 7.0D-06, 7.2D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920019 2 Br py 84 -0.895592 2 Br pz 80 -0.639391 2 Br py 81 0.622394 2 Br pz 74 -0.501044 2 Br py 75 0.487695 2 Br pz 17 -0.328663 1 Pb py 18 0.319876 1 Pb pz 125 0.255808 2 Br fyyy 127 0.256219 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288588D-02 MO Center= 1.6D+00, -1.5D-04, -1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.918477 2 Br pz 83 0.894089 2 Br py 81 -0.582167 2 Br pz 80 -0.566731 2 Br py 36 0.455010 1 Pb dxz 35 0.442852 1 Pb dxy 75 -0.377789 2 Br pz 74 -0.367804 2 Br py 126 0.200627 2 Br fyyz 128 0.201473 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504538D-02 MO Center= -1.7D+00, -3.1D-05, -3.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674334 1 Pb px 16 -0.892736 1 Pb px 103 -0.675682 2 Br dxx 79 0.606864 2 Br px 6 0.595915 1 Pb s 10 0.252896 1 Pb px 73 0.253174 2 Br px 66 0.239663 2 Br s 122 -0.237925 2 Br fxyy 124 -0.238081 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683834D-02 MO Center= -1.3D+00, -2.2D-05, -2.2D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018622 1 Pb py 21 -0.991205 1 Pb pz 17 -0.821106 1 Pb py 18 0.799005 1 Pb pz 35 -0.621890 1 Pb dxy 36 0.605154 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334791 2 Br dxz 83 -0.267981 2 Br py 84 0.260764 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909963D-02 MO Center= -7.4D-01, -3.8D-06, -3.9D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793412 1 Pb dxz 35 0.772056 1 Pb dxy 21 -0.680971 1 Pb pz 20 -0.662648 1 Pb py 18 0.508722 1 Pb pz 17 0.495035 1 Pb py 105 -0.414010 2 Br dxz 104 -0.402867 2 Br dxy 81 0.266659 2 Br pz 80 0.259481 2 Br py Vector 39 Occ=0.000000D+00 E=-3.804943D-02 MO Center= -6.9D-01, 2.3D-05, 2.3D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925893 1 Pb dyy 39 -0.925812 1 Pb dzz 106 0.236106 2 Br dyy 108 -0.236094 2 Br dzz 31 -0.201018 1 Pb dyy 33 0.201018 1 Pb dzz 25 -0.145018 1 Pb dyy 27 0.145020 1 Pb dzz 38 0.050645 1 Pb dyz 122 -0.035259 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.571821D-02 MO Center= -3.8D-01, 2.4D-05, 2.5D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726860 1 Pb dyz 6 -1.283227 1 Pb s 5 0.831322 1 Pb s 66 -0.692303 2 Br s 39 0.603755 1 Pb dzz 82 0.576778 2 Br px 37 0.556511 1 Pb dyy 107 0.454419 2 Br dyz 32 -0.365961 1 Pb dyz 34 0.344892 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265432D-02 MO Center= 9.0D-01, -1.3D-05, -1.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800196 1 Pb py 21 0.778652 1 Pb pz 17 0.730444 1 Pb py 18 -0.710779 1 Pb pz 35 -0.653362 1 Pb dxy 36 0.635771 1 Pb dxz 83 0.566620 2 Br py 84 -0.551363 2 Br pz 104 0.504672 2 Br dxy 105 -0.491085 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.601722D-03 MO Center= 4.0D-01, 2.3D-05, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015011 1 Pb pz 20 0.987683 1 Pb py 18 -0.838811 1 Pb pz 17 -0.816225 1 Pb py 84 -0.595390 2 Br pz 83 -0.579361 2 Br py 36 0.515087 1 Pb dxz 35 0.501218 1 Pb dxy 105 -0.364980 2 Br dxz 104 -0.355152 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904508D-02 MO Center= 2.7D-01, -5.7D-06, -5.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364482 1 Pb s 65 -2.166025 2 Br s 37 -1.930733 1 Pb dyy 39 -1.922951 1 Pb dzz 5 -1.834258 1 Pb s 82 -0.799117 2 Br px 16 0.685423 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463063 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985195D-02 MO Center= 1.7D+00, 3.6D-06, 3.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792101 2 Br dyy 108 -0.792122 2 Br dzz 37 -0.419821 1 Pb dyy 39 0.419846 1 Pb dzz 94 0.099086 2 Br dyy 96 -0.099089 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081643 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143020D-02 MO Center= 1.5D+00, 3.8D-06, 3.9D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532549 2 Br dyz 38 -0.890799 1 Pb dyz 65 0.549495 2 Br s 6 -0.435493 1 Pb s 66 0.321233 2 Br s 106 -0.231974 2 Br dyy 37 0.217188 1 Pb dyy 39 0.192827 1 Pb dzz 95 0.191585 2 Br dyz 108 -0.190054 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238627D-02 MO Center= 1.5D+00, -5.7D-05, -5.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173671 1 Pb s 66 2.088424 2 Br s 65 1.883710 2 Br s 103 -1.779149 2 Br dxx 34 -1.571996 1 Pb dxx 5 -1.334283 1 Pb s 16 1.247630 1 Pb px 19 -1.095880 1 Pb px 37 -0.969904 1 Pb dyy 39 -0.967599 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135695D-01 MO Center= 1.1D+00, -2.1D-04, -2.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687190 1 Pb s 66 5.584727 2 Br s 5 -3.648384 1 Pb s 65 3.293836 2 Br s 37 -2.915201 1 Pb dyy 39 -2.912767 1 Pb dzz 34 -2.700605 1 Pb dxx 106 -2.466817 2 Br dyy 108 -2.468425 2 Br dzz 103 -1.598299 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137581D-01 MO Center= 8.5D-01, 1.7D-04, 1.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405954 1 Pb dxz 35 1.368106 1 Pb dxy 105 1.350933 2 Br dxz 104 1.314566 2 Br dxy 84 -0.473880 2 Br pz 83 -0.461123 2 Br py 21 0.441088 1 Pb pz 20 0.429213 1 Pb py 30 -0.276707 1 Pb dxz 29 -0.269258 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200474D-01 MO Center= 7.6D-01, -3.4D-06, -3.5D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374985 1 Pb dxy 36 -1.337971 1 Pb dxz 104 1.295459 2 Br dxy 105 -1.260585 2 Br dxz 83 -0.506292 2 Br py 20 0.491883 1 Pb py 84 0.492663 2 Br pz 21 -0.478642 1 Pb pz 74 0.332854 2 Br py 75 -0.323893 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432831D-01 MO Center= 1.4D+00, 4.1D-05, 4.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142626 1 Pb s 34 -4.186172 1 Pb dxx 5 -3.801742 1 Pb s 37 -2.587743 1 Pb dyy 39 -2.585924 1 Pb dzz 65 -2.028171 2 Br s 103 1.889580 2 Br dxx 73 1.670256 2 Br px 66 -1.333889 2 Br s 82 -1.190345 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815003D-01 MO Center= 1.9D+00, 1.7D-06, 1.7D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880064 2 Br py 81 -2.802423 2 Br pz 74 2.258306 2 Br py 75 -2.197424 2 Br pz 125 -1.576720 2 Br fyyy 127 -1.574670 2 Br fyzz 126 1.532048 2 Br fyyz 128 1.534271 2 Br fzzz 120 -1.514442 2 Br fxxy 121 1.473615 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823733D-01 MO Center= 2.0D+00, 3.1D-05, 3.2D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912275 2 Br pz 80 2.833769 2 Br py 75 2.304303 2 Br pz 74 2.242188 2 Br py 126 -1.602191 2 Br fyyz 128 -1.599856 2 Br fzzz 125 -1.556663 2 Br fyyy 127 -1.559199 2 Br fyzz 121 -1.538754 2 Br fxxz 120 -1.497275 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723847D-01 MO Center= 2.3D-01, -8.7D-06, -9.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.195186 1 Pb s 79 -5.768434 2 Br px 34 -4.828901 1 Pb dxx 5 -4.159456 1 Pb s 37 -2.688517 1 Pb dyy 39 -2.687393 1 Pb dzz 73 -2.681208 2 Br px 103 2.405485 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277005 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174697D-01 MO Center= -1.1D+00, -9.8D-07, -1.0D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377634 1 Pb pz 17 3.286734 1 Pb py 52 -1.752401 1 Pb fxxz 51 -1.705240 1 Pb fxxy 59 -1.575835 1 Pb fzzz 56 -1.536911 1 Pb fyyy 57 -1.451681 1 Pb fyyz 58 -1.402155 1 Pb fyzz 21 -1.219760 1 Pb pz 20 -1.186932 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227288D-01 MO Center= -2.5D-01, 4.3D-06, 4.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.178054 1 Pb px 79 3.413695 2 Br px 6 -3.253253 1 Pb s 65 -3.223258 2 Br s 34 2.886519 1 Pb dxx 50 -2.014271 1 Pb fxxx 5 1.939962 1 Pb s 53 -1.164835 1 Pb fxyy 55 -1.167720 1 Pb fxzz 122 -1.041857 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490313D-01 MO Center= -1.1D+00, -7.8D-08, -7.7D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269572 1 Pb py 18 -3.181579 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.642993 1 Pb fxxz 58 -1.564105 1 Pb fyzz 57 1.536251 1 Pb fyyz 56 -1.395096 1 Pb fyyy 59 1.352803 1 Pb fzzz 20 -1.109816 1 Pb py 21 1.079948 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208962D-01 MO Center= 6.2D-01, 1.0D-06, 1.0D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314665 2 Br fxxy 121 -1.279260 2 Br fxxz 51 1.082090 1 Pb fxxy 52 -1.052949 1 Pb fxxz 104 0.952922 2 Br dxy 105 -0.927260 2 Br dxz 74 -0.827289 2 Br py 75 0.805008 2 Br pz 98 -0.778454 2 Br dxy 99 0.757490 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292650D-01 MO Center= 8.8D-01, 4.5D-05, 4.6D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303303 2 Br fxxz 120 1.268205 2 Br fxxy 105 1.078593 2 Br dxz 104 1.049545 2 Br dxy 52 0.982871 1 Pb fxxz 99 -0.961887 2 Br dxz 51 0.956402 1 Pb fxxy 98 -0.935983 2 Br dxy 75 -0.822807 2 Br pz 74 -0.800650 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386729D-01 MO Center= 1.3D-01, -1.8D-05, -1.9D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853791 1 Pb px 54 2.541321 1 Pb fxyz 79 1.593417 2 Br px 103 -1.275119 2 Br dxx 53 -1.115670 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046250 1 Pb fxzz 34 0.950555 1 Pb dxx 101 -0.910537 2 Br dyz 123 -0.835313 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437119D-01 MO Center= 1.2D-02, -2.0D-06, -2.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426625 1 Pb fxyy 55 -1.426669 1 Pb fxzz 100 -0.603088 2 Br dyy 102 0.603092 2 Br dzz 122 -0.481664 2 Br fxyy 124 0.481652 2 Br fxzz 106 0.396038 2 Br dyy 108 -0.396022 2 Br dzz 43 0.217634 1 Pb fxyy 45 -0.217641 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546807D-01 MO Center= 8.7D-01, -1.5D-05, -1.6D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004594 1 Pb px 6 3.090622 1 Pb s 79 2.042438 2 Br px 103 -1.839641 2 Br dxx 55 -1.537332 1 Pb fxzz 53 -1.503099 1 Pb fxyy 65 -1.348823 2 Br s 5 -1.268884 1 Pb s 54 -1.254696 1 Pb fxyz 97 1.256938 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730684D-01 MO Center= -8.1D-01, -2.3D-06, -2.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475684 1 Pb fyyz 58 -1.351055 1 Pb fyzz 59 -0.586223 1 Pb fzzz 56 0.547344 1 Pb fyyy 98 0.468460 2 Br dxy 99 -0.455612 2 Br dxz 104 -0.414932 2 Br dxy 105 0.403554 2 Br dxz 47 0.227000 1 Pb fyyz 48 -0.207298 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731616D-01 MO Center= -8.9D-01, -1.7D-06, -1.7D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630785 1 Pb fyzz 57 1.507994 1 Pb fyyz 56 -0.463101 1 Pb fyyy 59 -0.419884 1 Pb fzzz 99 0.378572 2 Br dxz 98 0.368090 2 Br dxy 105 -0.331576 2 Br dxz 104 -0.322392 2 Br dxy 48 0.260788 1 Pb fyzz 47 0.241632 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796843D-01 MO Center= 1.4D+00, 3.7D-06, 3.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984932 2 Br dyy 102 -0.984918 2 Br dzz 53 0.885670 1 Pb fxyy 55 -0.885835 1 Pb fxzz 106 -0.824704 2 Br dyy 108 0.824808 2 Br dzz 122 -0.493290 2 Br fxyy 124 0.493297 2 Br fxzz 43 0.137844 1 Pb fxyy 45 -0.137871 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802392D-01 MO Center= 1.4D+00, 1.5D-06, 1.5D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931816 2 Br dyz 54 1.793474 1 Pb fxyz 107 -1.621087 2 Br dyz 123 -0.998344 2 Br fxyz 6 -0.552608 1 Pb s 16 -0.461791 1 Pb px 65 0.300713 2 Br s 44 0.277891 1 Pb fxyz 89 -0.263967 2 Br dyz 97 -0.258375 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880090D-01 MO Center= 1.3D+00, -1.2D-06, -1.3D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446825 2 Br dxy 99 -1.407866 2 Br dxz 104 -1.191132 2 Br dxy 105 1.159058 2 Br dxz 56 -0.488003 1 Pb fyyy 59 0.488978 1 Pb fzzz 74 -0.457005 2 Br py 51 0.453078 1 Pb fxxy 75 0.444701 2 Br pz 52 -0.440879 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938498D-01 MO Center= 1.2D+00, 9.5D-07, 9.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365052 2 Br dxz 98 1.328296 2 Br dxy 105 -1.106117 2 Br dxz 104 -1.076333 2 Br dxy 58 -0.706604 1 Pb fyzz 57 -0.692454 1 Pb fyyz 121 0.608370 2 Br fxxz 120 0.591987 2 Br fxxy 52 0.571601 1 Pb fxxz 51 0.556209 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963954D-01 MO Center= 1.3D+00, -2.0D-05, -2.0D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458695 2 Br s 73 3.955716 2 Br px 6 2.799126 1 Pb s 97 -2.640637 2 Br dxx 119 -2.358665 2 Br fxxx 70 2.076055 2 Br px 64 -2.038107 2 Br s 66 2.021814 2 Br s 79 1.834925 2 Br px 106 -1.772824 2 Br dyy Vector 69 Occ=0.000000D+00 E= 6.356283D-01 MO Center= 2.1D+00, 2.6D-06, 2.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.881528 2 Br fyzz 126 1.860431 2 Br fyyz 125 0.604508 2 Br fyyy 128 -0.596043 2 Br fzzz 117 0.251258 2 Br fyzz 116 -0.247656 2 Br fyyz 115 -0.094636 2 Br fyyy 118 0.094125 2 Br fzzz 58 0.080045 1 Pb fyzz 57 -0.078702 1 Pb fyyz Vector 70 Occ=0.000000D+00 E= 6.356293D-01 MO Center= 2.1D+00, 2.5D-06, 2.5D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.848945 2 Br fyyz 127 1.825602 2 Br fyzz 128 -0.637087 2 Br fzzz 125 -0.630866 2 Br fyyy 116 -0.266881 2 Br fyyz 117 -0.264355 2 Br fyzz 57 -0.089226 1 Pb fyyz 58 -0.088529 1 Pb fyzz 118 0.079011 2 Br fzzz 115 0.077424 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 6.388558D-01 MO Center= 1.8D+00, 2.1D-06, 2.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 2.021934 2 Br fxyy 124 -2.021486 2 Br fxzz 53 0.620391 1 Pb fxyy 55 -0.619863 1 Pb fxzz 112 -0.265648 2 Br fxyy 114 0.266359 2 Br fxzz 43 0.154756 1 Pb fxyy 45 -0.154597 1 Pb fxzz 123 0.128098 2 Br fxyz 31 0.127010 1 Pb dyy Vector 72 Occ=0.000000D+00 E= 6.389418D-01 MO Center= 1.8D+00, 2.5D-06, 2.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 4.032236 2 Br fxyz 6 -1.387921 1 Pb s 54 1.238188 1 Pb fxyz 5 0.629965 1 Pb s 65 -0.562230 2 Br s 113 -0.530199 2 Br fxyz 34 0.424188 1 Pb dxx 39 0.353468 1 Pb dzz 37 0.351354 1 Pb dyy 44 0.307845 1 Pb fxyz Vector 73 Occ=0.000000D+00 E= 7.217768D-01 MO Center= -3.5D-01, 4.6D-06, 4.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 63.230250 1 Pb s 5 -28.146460 1 Pb s 34 -16.617842 1 Pb dxx 37 -16.136057 1 Pb dyy 39 -16.138054 1 Pb dzz 65 13.236166 2 Br s 64 -3.940716 2 Br s 28 -3.687342 1 Pb dxx 31 -3.620475 1 Pb dyy 33 -3.615197 1 Pb dzz Vector 74 Occ=0.000000D+00 E= 7.543289D-01 MO Center= 2.2D+00, -1.7D-04, -1.7D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.347588 1 Pb s 65 -19.887367 2 Br s 5 -11.217397 1 Pb s 34 -7.032147 1 Pb dxx 64 6.177409 2 Br s 37 -5.986054 1 Pb dyy 39 -5.987907 1 Pb dzz 73 5.004067 2 Br px 97 5.008528 2 Br dxx 100 4.978359 2 Br dyy Vector 75 Occ=0.000000D+00 E= 7.668581D-01 MO Center= 1.3D+00, 3.0D-06, 2.9D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.158847 2 Br py 120 -3.138341 2 Br fxxy 75 -3.071866 2 Br pz 121 3.052093 2 Br fxxz 71 1.660802 2 Br py 72 -1.615069 2 Br pz 125 -1.058536 2 Br fyyy 127 -1.059303 2 Br fyzz 126 1.030166 2 Br fyyz 128 1.029322 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 7.669756D-01 MO Center= 1.0D+00, 2.5D-04, 2.6D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.513158 2 Br pz 74 3.416850 2 Br py 121 -3.191877 2 Br fxxz 120 -3.104222 2 Br fxxy 72 1.851042 2 Br pz 71 1.800301 2 Br py 126 -1.252129 2 Br fyyz 128 -1.252077 2 Br fzzz 125 -1.217786 2 Br fyyy 127 -1.217854 2 Br fyzz Vector 77 Occ=0.000000D+00 E= 7.729123D-01 MO Center= -1.2D+00, -2.4D-05, -2.4D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.746771 1 Pb s 65 -6.114989 2 Br s 5 -4.825431 1 Pb s 73 -2.929078 2 Br px 37 -2.862712 1 Pb dyy 39 -2.855119 1 Pb dzz 16 2.793730 1 Pb px 53 -1.892520 1 Pb fxyy 55 -1.894561 1 Pb fxzz 28 -1.647026 1 Pb dxx Vector 78 Occ=0.000000D+00 E= 7.832141D-01 MO Center= -1.1D+00, -5.6D-06, -5.7D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.489100 1 Pb dyy 33 -1.489076 1 Pb dzz 37 -0.845285 1 Pb dyy 39 0.845400 1 Pb dzz 25 -0.709442 1 Pb dyy 27 0.709441 1 Pb dzz 122 -0.271092 2 Br fxyy 124 0.271098 2 Br fxzz 106 0.123929 2 Br dyy 108 -0.123940 2 Br dzz Vector 79 Occ=0.000000D+00 E= 7.871726D-01 MO Center= -1.1D+00, -2.4D-06, -2.4D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.908718 1 Pb s 32 -2.937205 1 Pb dyz 5 -2.047867 1 Pb s 34 -1.707399 1 Pb dxx 38 1.679725 1 Pb dyz 26 1.395622 1 Pb dyz 37 -1.253600 1 Pb dyy 39 -1.207751 1 Pb dzz 73 0.725953 2 Br px 65 0.644072 2 Br s Vector 80 Occ=0.000000D+00 E= 8.052771D-01 MO Center= 1.2D+00, 1.1D-06, 1.2D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.981099 2 Br py 75 -5.815023 2 Br pz 125 -3.187380 2 Br fyyy 71 3.168889 2 Br py 127 -3.178143 2 Br fyzz 128 3.099083 2 Br fzzz 72 -3.080898 2 Br pz 126 3.089062 2 Br fyyz 80 2.559439 2 Br py 81 -2.488330 2 Br pz Vector 81 Occ=0.000000D+00 E= 8.054069D-01 MO Center= 1.4D+00, -3.7D-05, -3.8D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.934330 2 Br pz 74 5.769462 2 Br py 126 -3.229474 2 Br fyyz 128 -3.220929 2 Br fzzz 72 3.145559 2 Br pz 125 -3.131252 2 Br fyyy 127 -3.140548 2 Br fyzz 71 3.058170 2 Br py 81 2.589245 2 Br pz 80 2.517353 2 Br py Vector 82 Occ=0.000000D+00 E= 8.282719D-01 MO Center= -2.2D-01, -4.2D-07, -4.2D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.283002 2 Br py 75 -4.167429 2 Br pz 125 -2.306087 2 Br fyyy 127 -2.302509 2 Br fyzz 71 2.255888 2 Br py 126 2.240086 2 Br fyyz 128 2.243963 2 Br fzzz 72 -2.195016 2 Br pz 80 2.063358 2 Br py 81 -2.007684 2 Br pz Vector 83 Occ=0.000000D+00 E= 8.303528D-01 MO Center= -2.6D-01, 9.1D-06, 9.4D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.116288 2 Br pz 74 4.005214 2 Br py 72 2.165318 2 Br pz 126 -2.163230 2 Br fyyz 128 -2.160318 2 Br fzzz 71 2.106889 2 Br py 125 -2.101936 2 Br fyyy 127 -2.105104 2 Br fyzz 121 -2.000138 2 Br fxxz 81 1.950179 2 Br pz Vector 84 Occ=0.000000D+00 E= 8.912106D-01 MO Center= 1.6D+00, -1.2D-05, -1.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 8.111203 2 Br px 79 7.625981 2 Br px 122 -6.437151 2 Br fxyy 124 -6.437889 2 Br fxzz 6 -5.724238 1 Pb s 70 4.301015 2 Br px 34 4.118243 1 Pb dxx 119 -3.940006 2 Br fxxx 103 -3.748044 2 Br dxx 16 3.384499 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.033736D+00 MO Center= 4.2D-01, -7.2D-06, -7.4D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.688997 1 Pb s 5 -8.227282 1 Pb s 37 -4.494730 1 Pb dyy 39 -4.494917 1 Pb dzz 34 -4.178657 1 Pb dxx 16 3.064569 1 Pb px 73 -2.342194 2 Br px 53 -1.925718 1 Pb fxyy 55 -1.926237 1 Pb fxzz 119 1.818632 2 Br fxxx Vector 86 Occ=0.000000D+00 E= 1.320775D+00 MO Center= -1.1D+00, -3.0D-06, -3.1D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.095932 1 Pb pz 14 3.985793 1 Pb py 52 -3.379171 1 Pb fxxz 59 -3.371279 1 Pb fzzz 57 -3.347144 1 Pb fyyz 51 -3.288307 1 Pb fxxy 56 -3.281305 1 Pb fyyy 58 -3.255109 1 Pb fyzz 18 2.794889 1 Pb pz 17 2.719738 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.328886D+00 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.035925 1 Pb py 15 -3.927404 1 Pb pz 58 -3.400468 1 Pb fyzz 51 -3.378266 1 Pb fxxy 56 -3.379427 1 Pb fyyy 57 3.310804 1 Pb fyyz 52 3.287428 1 Pb fxxz 59 3.287966 1 Pb fzzz 17 2.871483 1 Pb py 18 -2.794270 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.389398D+00 MO Center= 6.4D-02, -4.6D-06, -4.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 30.345816 2 Br s 64 -9.023454 2 Br s 100 -8.973781 2 Br dyy 102 -8.973709 2 Br dzz 97 -8.829116 2 Br dxx 6 7.301850 1 Pb s 13 -4.846527 1 Pb px 50 4.152986 1 Pb fxxx 53 4.094001 1 Pb fxyy 55 4.093146 1 Pb fxzz Vector 89 Occ=0.000000D+00 E= 1.415133D+00 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 52.894146 2 Br s 6 17.679389 1 Pb s 64 -15.959380 2 Br s 97 -15.630338 2 Br dxx 100 -15.271142 2 Br dyy 102 -15.271145 2 Br dzz 103 -7.402628 2 Br dxx 106 -7.075824 2 Br dyy 108 -7.075820 2 Br dzz 66 5.802234 2 Br s Vector 90 Occ=0.000000D+00 E= 1.795734D+00 MO Center= 9.1D-01, 3.5D-06, 3.5D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.315140 2 Br fxxy 111 -1.279729 2 Br fxxz 41 1.140494 1 Pb fxxy 92 -1.129436 2 Br dxy 42 -1.109784 1 Pb fxxz 93 1.099024 2 Br dxz 98 1.090080 2 Br dxy 99 -1.060728 2 Br dxz 120 -0.854534 2 Br fxxy 121 0.831524 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.801802D+00 MO Center= 1.0D+00, 7.7D-06, 7.9D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.320178 2 Br fxxz 110 1.284629 2 Br fxxy 93 -1.202388 2 Br dxz 92 -1.170011 2 Br dxy 99 1.160045 2 Br dxz 98 1.128808 2 Br dxy 42 1.081165 1 Pb fxxz 41 1.052053 1 Pb fxxy 121 -0.846905 2 Br fxxz 120 -0.824101 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.806571D+00 MO Center= 6.7D-01, 1.6D-07, 1.6D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.886944 1 Pb s 113 -4.063974 2 Br fxyz 44 2.811673 1 Pb fxyz 5 -2.708438 1 Pb s 65 -2.658523 2 Br s 123 2.516968 2 Br fxyz 34 -2.032727 1 Pb dxx 37 -1.935000 1 Pb dyy 39 -1.933224 1 Pb dzz 54 -1.431336 1 Pb fxyz Vector 93 Occ=0.000000D+00 E= 1.807396D+00 MO Center= 7.0D-01, -1.8D-06, -1.9D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.071487 2 Br fxyy 114 -2.071875 2 Br fxzz 43 -1.405719 1 Pb fxyy 45 1.405564 1 Pb fxzz 122 -1.285027 2 Br fxyy 124 1.284636 2 Br fxzz 53 0.714934 1 Pb fxyy 55 -0.714551 1 Pb fxzz 113 0.110517 2 Br fxyz 100 0.098772 2 Br dyy Vector 94 Occ=0.000000D+00 E= 1.819260D+00 MO Center= 2.0D+00, -7.5D-06, -7.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.357249 2 Br dyy 96 -1.358152 2 Br dzz 100 -1.304748 2 Br dyy 102 1.294512 2 Br dzz 108 -0.522544 2 Br dzz 106 0.517963 2 Br dyy 88 -0.395953 2 Br dyy 90 0.395800 2 Br dzz 43 -0.286527 1 Pb fxyy 45 0.287847 1 Pb fxzz Vector 95 Occ=0.000000D+00 E= 1.819265D+00 MO Center= 2.0D+00, -8.1D-06, -8.4D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.714171 2 Br dyz 6 2.612102 1 Pb s 101 2.598476 2 Br dyz 107 -1.040760 2 Br dyz 65 -0.903667 2 Br s 5 -0.882341 1 Pb s 89 0.791368 2 Br dyz 34 -0.661110 1 Pb dxx 37 -0.641180 1 Pb dyy 39 -0.636853 1 Pb dzz Vector 96 Occ=0.000000D+00 E= 1.844565D+00 MO Center= 6.5D-01, -6.0D-06, -6.2D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 52.636653 1 Pb s 5 -18.174259 1 Pb s 65 -16.491305 2 Br s 34 -13.458234 1 Pb dxx 37 -12.910163 1 Pb dyy 39 -12.911198 1 Pb dzz 73 6.639549 2 Br px 100 5.333372 2 Br dyy 102 5.329819 2 Br dzz 4 -5.270714 1 Pb s Vector 97 Occ=0.000000D+00 E= 1.848884D+00 MO Center= -2.4D-01, 3.9D-07, 4.0D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.643340 1 Pb fyzz 47 1.506349 1 Pb fyyz 117 1.283352 2 Br fyzz 116 1.178822 2 Br fyyz 58 -0.973367 1 Pb fyzz 57 -0.899003 1 Pb fyyz 127 -0.835894 2 Br fyzz 126 -0.768835 2 Br fyyz 46 -0.572440 1 Pb fyyy 49 -0.527566 1 Pb fzzz Vector 98 Occ=0.000000D+00 E= 1.848902D+00 MO Center= -2.4D-01, 2.0D-07, 2.0D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.681398 1 Pb fyyz 48 -1.545647 1 Pb fyzz 116 1.271862 2 Br fyyz 117 -1.166840 2 Br fyzz 57 -0.871548 1 Pb fyyz 126 -0.808084 2 Br fyyz 58 0.794021 1 Pb fyzz 127 0.740060 2 Br fyzz 49 -0.533723 1 Pb fzzz 46 0.487645 1 Pb fyyy Vector 99 Occ=0.000000D+00 E= 1.865235D+00 MO Center= 1.3D+00, 2.0D-06, 2.0D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.188074 2 Br fyzz 116 2.043843 2 Br fyyz 127 -1.416727 2 Br fyzz 126 -1.321431 2 Br fyyz 48 -0.949929 1 Pb fyzz 47 -0.885533 1 Pb fyyz 115 -0.709860 2 Br fyyy 118 -0.661644 2 Br fzzz 58 0.578112 1 Pb fyzz 57 0.541457 1 Pb fyyz Vector 100 Occ=0.000000D+00 E= 1.865241D+00 MO Center= 1.3D+00, 1.8D-06, 1.9D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.155505 2 Br fyyz 117 -2.010922 2 Br fyzz 126 -1.450423 2 Br fyyz 127 1.355659 2 Br fyzz 47 -0.984978 1 Pb fyyz 48 0.921054 1 Pb fyzz 118 -0.741113 2 Br fzzz 115 0.693358 2 Br fyyy 57 0.532231 1 Pb fyyz 58 -0.494921 1 Pb fyzz Vector 101 Occ=0.000000D+00 E= 1.877631D+00 MO Center= 1.8D+00, 9.0D-07, 9.2D-07, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.646299 2 Br dxy 92 1.623117 2 Br dxy 99 1.602006 2 Br dxz 93 -1.579448 2 Br dxz 74 1.343067 2 Br py 75 -1.306935 2 Br pz 120 -1.205434 2 Br fxxy 121 1.173004 2 Br fxxz 104 0.800751 2 Br dxy 110 0.795576 2 Br fxxy Vector 102 Occ=0.000000D+00 E= 1.880502D+00 MO Center= 1.8D+00, 8.7D-06, 9.0D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.596669 2 Br dxz 93 1.569168 2 Br dxz 98 -1.553708 2 Br dxy 92 1.526946 2 Br dxy 75 1.260215 2 Br pz 121 -1.261609 2 Br fxxz 74 1.226304 2 Br py 120 -1.227661 2 Br fxxy 111 0.935915 2 Br fxxz 110 0.910731 2 Br fxxy Vector 103 Occ=0.000000D+00 E= 1.897846D+00 MO Center= 4.1D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.912138 2 Br fxyy 114 -1.911824 2 Br fxzz 43 1.589321 1 Pb fxyy 45 -1.589318 1 Pb fxzz 122 -1.368808 2 Br fxyy 124 1.369274 2 Br fxzz 53 -0.998862 1 Pb fxyy 55 0.998394 1 Pb fxzz 100 -0.195981 2 Br dyy 102 0.194645 2 Br dzz Vector 104 Occ=0.000000D+00 E= 1.898126D+00 MO Center= 3.9D-01, 4.0D-06, 4.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.075999 1 Pb s 113 -3.787817 2 Br fxyz 44 -3.178513 1 Pb fxyz 5 -2.738219 1 Pb s 123 2.713383 2 Br fxyz 54 1.994195 1 Pb fxyz 37 -1.974646 1 Pb dyy 39 -1.970541 1 Pb dzz 34 -1.960593 1 Pb dxx 65 -1.790530 2 Br s Vector 105 Occ=0.000000D+00 E= 1.946567D+00 MO Center= -1.7D-01, -6.4D-06, -6.6D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 98.928770 1 Pb s 5 -32.306013 1 Pb s 37 -23.940063 1 Pb dyy 39 -23.940924 1 Pb dzz 34 -23.054337 1 Pb dxx 65 -10.689157 2 Br s 4 -10.214240 1 Pb s 28 -10.212404 1 Pb dxx 31 -10.072171 1 Pb dyy 33 -10.071718 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.009826D+00 MO Center= 4.2D-01, -7.8D-07, -8.0D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.891735 2 Br fxxy 121 -1.840790 2 Br fxxz 110 -1.708800 2 Br fxxy 111 1.662785 2 Br fxxz 41 1.449077 1 Pb fxxy 42 -1.410055 1 Pb fxxz 51 -1.121521 1 Pb fxxy 52 1.091319 1 Pb fxxz 74 -0.838638 2 Br py 75 0.816047 2 Br pz Vector 107 Occ=0.000000D+00 E= 2.016448D+00 MO Center= 3.1D-01, 2.7D-06, 2.8D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.863479 2 Br fxxz 120 1.813300 2 Br fxxy 111 -1.619502 2 Br fxxz 110 -1.575888 2 Br fxxy 42 1.500542 1 Pb fxxz 41 1.460134 1 Pb fxxy 52 -1.139407 1 Pb fxxz 51 -1.108724 1 Pb fxxy 75 -0.900606 2 Br pz 74 -0.876361 2 Br py Vector 108 Occ=0.000000D+00 E= 2.033055D+00 MO Center= 1.6D+00, 2.5D-06, 2.6D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 30.316143 1 Pb s 5 -10.045020 1 Pb s 34 -7.884240 1 Pb dxx 37 -7.579538 1 Pb dyy 39 -7.579707 1 Pb dzz 65 -5.124306 2 Br s 28 -3.518709 1 Pb dxx 4 -3.490147 1 Pb s 31 -3.104520 1 Pb dyy 33 -3.104427 1 Pb dzz Vector 109 Occ=0.000000D+00 E= 2.137852D+00 MO Center= 2.1D+00, 1.5D-07, 1.5D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.438280 2 Br py 75 -18.905650 2 Br pz 71 11.121704 2 Br py 72 -10.816957 2 Br pz 77 -6.458411 2 Br py 78 6.281444 2 Br pz 125 -6.199860 2 Br fyyy 127 -6.197722 2 Br fyzz 126 6.027715 2 Br fyyz 128 6.030039 2 Br fzzz Vector 110 Occ=0.000000D+00 E= 2.138379D+00 MO Center= 2.1D+00, 4.1D-06, 4.2D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.434157 2 Br pz 74 18.901635 2 Br py 72 11.119544 2 Br pz 71 10.814854 2 Br py 78 -6.457175 2 Br pz 77 -6.280240 2 Br py 126 -6.198199 2 Br fyyz 128 -6.196113 2 Br fzzz 125 -6.026272 2 Br fyyy 127 -6.028535 2 Br fyzz Vector 111 Occ=0.000000D+00 E= 2.193650D+00 MO Center= 5.9D-01, -8.1D-07, -8.3D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.701630 2 Br px 70 9.582723 2 Br px 6 7.257098 1 Pb s 122 -7.058701 2 Br fxyy 124 -7.059330 2 Br fxzz 76 -5.772874 2 Br px 79 5.502809 2 Br px 109 -5.505410 2 Br fxxx 119 -4.830692 2 Br fxxx 112 -3.907558 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.240809D+00 MO Center= 1.6D+00, -1.9D-06, -2.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.836471 2 Br px 70 13.014290 2 Br px 65 12.517697 2 Br s 6 -11.789498 1 Pb s 119 -8.227943 2 Br fxxx 76 -7.468633 2 Br px 112 -7.036037 2 Br fxyy 114 -7.036209 2 Br fxzz 122 -6.494528 2 Br fxyy 124 -6.494325 2 Br fxzz Vector 113 Occ=0.000000D+00 E= 3.871961D+00 MO Center= -1.1D+00, 6.6D-09, 6.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.989601 1 Pb pz 14 5.827917 1 Pb py 52 -3.203090 1 Pb fxxz 57 -3.202085 1 Pb fyyz 59 -3.212693 1 Pb fzzz 51 -3.116625 1 Pb fxxy 56 -3.126267 1 Pb fyyy 58 -3.114751 1 Pb fyzz 42 -2.483683 1 Pb fxxz 47 -2.491947 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 3.874943D+00 MO Center= -1.1D+00, 1.1D-08, 1.4D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029666 1 Pb py 15 -5.866905 1 Pb pz 58 -3.253245 1 Pb fyzz 51 -3.229678 1 Pb fxxy 56 -3.241913 1 Pb fyyy 57 3.166386 1 Pb fyyz 52 3.142498 1 Pb fxxz 59 3.154085 1 Pb fzzz 41 -2.496706 1 Pb fxxy 46 -2.492881 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 3.938287D+00 MO Center= -1.0D+00, -4.2D-07, -4.4D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.750209 1 Pb px 50 -4.955601 1 Pb fxxx 53 -4.955969 1 Pb fxyy 55 -4.955571 1 Pb fxzz 6 -4.824022 1 Pb s 40 -3.573240 1 Pb fxxx 43 -3.589633 1 Pb fxyy 45 -3.590009 1 Pb fxzz 16 3.309958 1 Pb px 73 -2.488470 2 Br px Vector 116 Occ=0.000000D+00 E= 4.247731D+00 MO Center= 1.7D+00, 6.7D-05, 6.9D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.803334 2 Br px 70 17.001885 2 Br px 109 -11.483271 2 Br fxxx 112 -11.472846 2 Br fxyy 114 -11.472850 2 Br fxzz 122 -8.070663 2 Br fxyy 124 -8.070652 2 Br fxzz 119 -7.992505 2 Br fxxx 76 -7.376823 2 Br px 65 6.111530 2 Br s Vector 117 Occ=0.000000D+00 E= 4.289162D+00 MO Center= 2.1D+00, 1.1D-07, 9.9D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.311816 2 Br py 75 -26.578272 2 Br pz 71 14.584790 2 Br py 72 -14.193070 2 Br pz 110 -9.882951 2 Br fxxy 115 -9.906216 2 Br fyyy 117 -9.905996 2 Br fyzz 111 9.617513 2 Br fxxz 116 9.639924 2 Br fyyz 118 9.640159 2 Br fzzz Vector 118 Occ=0.000000D+00 E= 4.290109D+00 MO Center= 2.1D+00, -2.0D-04, -2.0D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.307069 2 Br pz 74 26.573649 2 Br py 72 14.582152 2 Br pz 71 14.190501 2 Br py 111 -9.881871 2 Br fxxz 116 -9.904916 2 Br fyyz 118 -9.904783 2 Br fzzz 110 -9.616462 2 Br fxxy 115 -9.638754 2 Br fyyy 117 -9.638902 2 Br fyzz Vector 119 Occ=0.000000D+00 E= 4.315344D+00 MO Center= 2.4D+00, 1.3D-04, 1.4D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.150508 2 Br px 70 13.494877 2 Br px 109 -8.923867 2 Br fxxx 112 -8.944027 2 Br fxyy 114 -8.944022 2 Br fxzz 119 -6.713632 2 Br fxxx 122 -6.616105 2 Br fxyy 124 -6.616109 2 Br fxzz 76 -6.006685 2 Br px 62 -5.602366 2 Br s Vector 120 Occ=0.000000D+00 E= 4.913240D+00 MO Center= -9.6D-01, 1.1D-08, 1.2D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.899902 1 Pb s 4 -29.220288 1 Pb s 37 -19.416997 1 Pb dyy 39 -19.417293 1 Pb dzz 34 -18.932956 1 Pb dxx 5 -16.645569 1 Pb s 3 13.283024 1 Pb s 28 -11.206209 1 Pb dxx 31 -11.091269 1 Pb dyy 33 -11.090932 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.030861D+00 MO Center= 2.1D+00, -9.2D-08, -9.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.274552 2 Br s 65 41.265494 2 Br s 62 35.889680 2 Br s 64 -20.624155 2 Br s 97 -18.447331 2 Br dxx 100 -18.335353 2 Br dyy 102 -18.335339 2 Br dzz 91 -13.231366 2 Br dxx 94 -13.287068 2 Br dyy 96 -13.287075 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.512843D+01 MO Center= -1.0D+00, 1.4D-08, 1.4D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.367563 1 Pb s 6 -37.000828 1 Pb s 5 29.318157 1 Pb s 3 -19.027388 1 Pb s 22 -16.193001 1 Pb dxx 25 -16.178590 1 Pb dyy 27 -16.178577 1 Pb dzz 37 8.851395 1 Pb dyy 39 8.851427 1 Pb dzz 34 8.621784 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.901265D+01 MO Center= -1.1D+00, 1.1D-10, -1.7D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.175875 1 Pb py 15 -1.144214 1 Pb pz 8 -1.030967 1 Pb py 9 1.003208 1 Pb pz 41 -0.704907 1 Pb fxxy 46 -0.704053 1 Pb fyyy 48 -0.703959 1 Pb fyzz 42 0.685927 1 Pb fxxz 47 0.684996 1 Pb fyyz 49 0.685098 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.901786D+01 MO Center= -1.1D+00, 8.7D-09, 9.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.174778 1 Pb pz 14 1.143146 1 Pb py 9 -1.030980 1 Pb pz 8 -1.003220 1 Pb py 42 -0.704589 1 Pb fxxz 47 -0.703835 1 Pb fyyz 49 -0.703745 1 Pb fzzz 41 -0.685618 1 Pb fxxy 46 -0.684794 1 Pb fyyy 48 -0.684891 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.903928D+01 MO Center= -1.1D+00, 1.3D-09, 1.3D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.718879 1 Pb px 7 -1.439669 1 Pb px 6 -1.385656 1 Pb s 40 -1.011314 1 Pb fxxx 43 -1.011415 1 Pb fxyy 45 -1.011418 1 Pb fxzz 10 0.927150 1 Pb px 50 -0.925010 1 Pb fxxx 53 -0.926457 1 Pb fxyy 55 -0.926453 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.676442D+01 MO Center= -1.1D+00, -4.9D-09, -4.9D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.887493 1 Pb s 5 25.635453 1 Pb s 22 -14.744467 1 Pb dxx 25 -14.739507 1 Pb dyy 27 -14.739505 1 Pb dzz 6 -14.567886 1 Pb s 2 -14.150307 1 Pb s 3 -10.625771 1 Pb s 1 6.409520 1 Pb s 37 3.480854 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.850055D+01 MO Center= 2.1D+00, 7.2D-11, 7.4D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.586910 2 Br s 85 -15.974341 2 Br dxx 88 -15.973365 2 Br dyy 90 -15.973365 2 Br dzz 61 15.313823 2 Br s 64 13.081973 2 Br s 63 5.270263 2 Br s 91 -4.103134 2 Br dxx 94 -4.108967 2 Br dyy 96 -4.108967 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.323935D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.202723 1 Pb s 5 11.029379 1 Pb s 2 -7.499512 1 Pb s 22 -6.372644 1 Pb dxx 25 -6.370986 1 Pb dyy 27 -6.370986 1 Pb dzz 6 -5.116951 1 Pb s 1 4.916590 1 Pb s 3 -4.035006 1 Pb s 37 1.222002 1 Pb dyy Saving state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-157284-perm/dft-m06-2x-157284.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 391.8 date: Fri May 13 12:14:20 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals Total DFT energy = -2766.675632919680 One electron energy = -4164.018762014060 Coulomb energy = 1374.900157346555 Exchange-Corr. energy = -107.041982935898 Nuclear repulsion energy = 129.484954683724 Numeric. integr. density = 55.999999776154 Total iterative time = 11.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.091099D+00 MO Center= 2.1D+00, 3.0D-08, 3.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026216 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217834D+00 MO Center= -1.0D+00, 3.4D-08, 3.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799357 1 Pb dxx 26 0.750938 1 Pb dyz 25 -0.409023 1 Pb dyy 27 -0.388530 1 Pb dzz 28 0.130589 1 Pb dxx 32 0.122003 1 Pb dyz 31 -0.069483 1 Pb dyy 33 -0.066153 1 Pb dzz 6 0.028790 1 Pb s 63 0.028425 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217177D+00 MO Center= -1.1D+00, 2.1D-08, 2.2D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130068 1 Pb dxy 24 -1.099650 1 Pb dxz 29 0.185131 1 Pb dxy 30 -0.180148 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209303D+00 MO Center= -1.1D+00, 1.6D-07, 1.7D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120978 1 Pb dxz 23 1.090806 1 Pb dxy 30 0.198049 1 Pb dxz 29 0.192718 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209251D+00 MO Center= -1.1D+00, 3.7D-08, 3.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782471 1 Pb dyy 27 -0.782471 1 Pb dzz 31 0.136737 1 Pb dyy 33 -0.136738 1 Pb dzz 26 0.042706 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206131D+00 MO Center= -1.1D+00, 2.1D-08, 2.1D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375999 1 Pb dyz 22 -0.419993 1 Pb dxx 27 0.241943 1 Pb dzz 32 0.240299 1 Pb dyz 25 0.204394 1 Pb dyy 6 -0.081479 1 Pb s 28 -0.068075 1 Pb dxx 33 0.049993 1 Pb dzz 5 0.045649 1 Pb s 31 0.043435 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.069138D+00 MO Center= 2.0D+00, -1.4D-06, -1.4D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583730 2 Br s 64 0.357594 2 Br s 6 0.137215 1 Pb s 97 0.103191 2 Br dxx 100 0.073476 2 Br dyy 102 0.073452 2 Br dzz 22 -0.053775 1 Pb dxx 91 0.048439 2 Br dxx 62 -0.047518 2 Br s 103 0.038532 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015468D-01 MO Center= -9.2D-01, 1.6D-06, 1.6D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027447 1 Pb s 3 -0.686097 1 Pb s 5 0.611385 1 Pb s 2 0.442823 1 Pb s 4 -0.337321 1 Pb s 37 -0.163549 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158978 1 Pb dxx 1 -0.122160 1 Pb s 63 -0.057969 2 Br s Vector 26 Occ=1.000000D+00 E=-6.173447D-01 MO Center= 1.7D+00, -3.1D-06, -3.2D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436757 2 Br px 76 0.340129 2 Br px 5 0.237027 1 Pb s 79 0.185209 2 Br px 3 -0.160914 1 Pb s 2 0.103806 1 Pb s 10 0.094461 1 Pb px 6 0.093534 1 Pb s 119 0.086956 2 Br fxxx 4 -0.083210 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.666312D-01 MO Center= 2.0D+00, 2.7D-06, 2.8D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304337 2 Br pz 74 0.296139 2 Br py 78 0.254096 2 Br pz 77 0.247251 2 Br py 81 0.160571 2 Br pz 80 0.156245 2 Br py 121 0.077521 2 Br fxxz 120 0.075433 2 Br fxxy 72 -0.069995 2 Br pz 71 -0.068109 2 Br py Vector 28 Occ=1.000000D+00 E=-5.662350D-01 MO Center= 2.0D+00, -4.3D-07, -4.4D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307685 2 Br py 75 -0.299396 2 Br pz 77 0.253257 2 Br py 78 -0.246435 2 Br pz 80 0.165716 2 Br py 81 -0.161252 2 Br pz 120 0.078305 2 Br fxxy 121 -0.076196 2 Br fxxz 71 -0.068657 2 Br py 72 0.066808 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.377566D-01 MO Center= -9.8D-01, 1.5D-06, 1.6D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432061 1 Pb pz 17 0.420439 1 Pb py 12 -0.336862 1 Pb pz 11 -0.327794 1 Pb py 15 0.236314 1 Pb pz 14 0.229953 1 Pb py 21 0.092766 1 Pb pz 20 0.090266 1 Pb py 9 0.071499 1 Pb pz 75 -0.070850 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.907783D-01 MO Center= -9.9D-01, 1.5D-06, 1.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369691 1 Pb py 18 -0.359727 1 Pb pz 11 -0.302159 1 Pb py 12 0.294025 1 Pb pz 20 0.184607 1 Pb py 21 -0.179644 1 Pb pz 14 0.173054 1 Pb py 15 -0.168396 1 Pb pz 74 -0.074631 2 Br py 75 0.072625 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.667879D-01 MO Center= -9.7D-01, 4.5D-06, 4.6D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543821 1 Pb px 10 -0.424983 1 Pb px 19 0.322364 1 Pb px 13 0.248531 1 Pb px 73 0.243923 2 Br px 6 0.214675 1 Pb s 79 0.140505 2 Br px 64 -0.113116 2 Br s 76 0.101099 2 Br px 53 0.098185 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.157268D-01 MO Center= -2.0D-01, -3.9D-06, -4.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.666121 2 Br s 6 2.480705 1 Pb s 5 -1.607357 1 Pb s 19 -1.049341 1 Pb px 34 -0.917889 1 Pb dxx 106 -0.830590 2 Br dyy 108 -0.831323 2 Br dzz 82 -0.803488 2 Br px 65 0.787379 2 Br s 37 -0.743299 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.974774D-02 MO Center= 2.2D+00, -1.1D-04, -1.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553070 1 Pb s 82 -1.144617 2 Br px 19 -1.010508 1 Pb px 5 -0.927001 1 Pb s 66 -0.844776 2 Br s 16 0.720719 1 Pb px 34 -0.662770 1 Pb dxx 37 -0.463926 1 Pb dyy 39 -0.464592 1 Pb dzz 103 0.427351 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.229864D-02 MO Center= 1.6D+00, -1.4D-06, -1.3D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882879 2 Br py 84 -0.859650 2 Br pz 80 -0.639019 2 Br py 81 0.622227 2 Br pz 17 -0.531948 1 Pb py 18 0.517931 1 Pb pz 74 -0.515948 2 Br py 75 0.502429 2 Br pz 20 0.313511 1 Pb py 21 -0.305243 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.736183D-02 MO Center= 2.0D+00, 1.2D-04, 1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.979533 2 Br pz 83 0.953747 2 Br py 81 -0.672257 2 Br pz 80 -0.654533 2 Br py 75 -0.578374 2 Br pz 74 -0.563089 2 Br py 18 -0.295135 1 Pb pz 17 -0.287345 1 Pb py 126 0.286901 2 Br fyyz 128 0.288092 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.772523D-02 MO Center= -1.4D-01, -2.6D-05, -2.6D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.510405 1 Pb px 16 -1.135251 1 Pb px 79 0.914978 2 Br px 82 -0.792189 2 Br px 65 0.732699 2 Br s 73 0.537887 2 Br px 103 -0.512039 2 Br dxx 6 -0.463293 1 Pb s 122 -0.398884 2 Br fxyy 124 -0.398955 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.657184D-02 MO Center= -1.0D+00, 3.5D-07, 4.7D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.240786 1 Pb py 21 -1.207662 1 Pb pz 17 -1.113996 1 Pb py 18 1.084258 1 Pb pz 83 -0.559900 2 Br py 84 0.545025 2 Br pz 35 -0.375787 1 Pb dxy 36 0.365739 1 Pb dxz 104 0.293232 2 Br dxy 105 -0.285396 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.219505D-02 MO Center= -1.3D+00, 4.4D-06, 4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164792 1 Pb pz 20 1.133667 1 Pb py 18 -1.059203 1 Pb pz 17 -1.030887 1 Pb py 36 -0.483295 1 Pb dxz 35 -0.470412 1 Pb dxy 105 0.352387 2 Br dxz 104 0.342991 2 Br dxy 84 -0.326942 2 Br pz 83 -0.318163 2 Br py Vector 39 Occ=0.000000D+00 E=-1.234752D-02 MO Center= 1.0D+00, 8.7D-06, 9.0D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.637956 1 Pb dxy 36 0.621204 1 Pb dxz 104 0.604750 2 Br dxy 17 0.600431 1 Pb py 105 -0.588847 2 Br dxz 18 -0.584687 1 Pb pz 20 -0.558363 1 Pb py 21 0.543757 1 Pb pz 83 0.420142 2 Br py 84 -0.409130 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.129135D-02 MO Center= 8.9D-01, 4.1D-05, 4.2D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756936 1 Pb pz 18 0.740464 1 Pb pz 20 -0.736995 1 Pb py 17 0.720987 1 Pb py 36 -0.586664 1 Pb dxz 35 -0.571267 1 Pb dxy 105 0.543749 2 Br dxz 104 0.529501 2 Br dxy 84 0.459046 2 Br pz 83 0.446969 2 Br py Vector 41 Occ=0.000000D+00 E=-1.821611D-04 MO Center= 5.3D-03, -2.2D-05, -2.3D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.462413 1 Pb dyz 107 0.866208 2 Br dyz 6 0.696553 1 Pb s 26 -0.343752 1 Pb dyz 5 -0.284048 1 Pb s 34 -0.206125 1 Pb dxx 32 -0.172558 1 Pb dyz 123 -0.151525 2 Br fxyz 37 -0.149417 1 Pb dyy 95 0.115969 2 Br dyz Vector 42 Occ=0.000000D+00 E= 4.913202D-04 MO Center= 6.1D-03, -9.4D-06, -9.7D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.725844 1 Pb dyy 39 -0.725956 1 Pb dzz 106 0.433479 2 Br dyy 108 -0.433486 2 Br dzz 25 -0.178892 1 Pb dyy 27 0.178894 1 Pb dzz 122 -0.076634 2 Br fxyy 124 0.076632 2 Br fxzz 31 -0.075160 1 Pb dyy 33 0.075105 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.897192D-02 MO Center= 6.4D-02, 5.3D-07, 5.4D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.000179 1 Pb s 65 -2.204257 2 Br s 37 -1.792373 1 Pb dyy 39 -1.788994 1 Pb dzz 5 -1.441470 1 Pb s 106 0.802347 2 Br dyy 108 0.801702 2 Br dzz 100 0.577477 2 Br dyy 102 0.577552 2 Br dzz 82 -0.557868 2 Br px Vector 44 Occ=0.000000D+00 E= 6.174078D-02 MO Center= 9.9D-01, 3.6D-06, 3.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.377491 2 Br dyz 38 -1.209453 1 Pb dyz 26 0.261710 1 Pb dyz 66 0.210641 2 Br s 95 0.181236 2 Br dyz 54 0.155032 1 Pb fxyz 89 -0.150892 2 Br dyz 79 0.129657 2 Br px 32 0.128129 1 Pb dyz 103 -0.120854 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182368D-02 MO Center= 9.9D-01, 2.6D-06, 2.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.688689 2 Br dyy 108 -0.688596 2 Br dzz 37 -0.601040 1 Pb dyy 39 0.601277 1 Pb dzz 25 0.137026 1 Pb dyy 27 -0.137037 1 Pb dzz 94 0.090652 2 Br dyy 96 -0.090647 2 Br dzz 53 0.079518 1 Pb fxyy 55 -0.079522 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.998448D-02 MO Center= 6.2D-01, -5.8D-06, -6.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.059498 1 Pb s 34 -2.072417 1 Pb dxx 5 -1.619986 1 Pb s 37 -1.237487 1 Pb dyy 39 -1.237808 1 Pb dzz 16 1.164438 1 Pb px 66 1.128635 2 Br s 19 -1.111665 1 Pb px 103 -1.029455 2 Br dxx 65 0.853344 2 Br s Vector 47 Occ=0.000000D+00 E= 1.088890D-01 MO Center= 9.2D-01, 7.9D-06, 8.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.322390 1 Pb s 66 5.529626 2 Br s 5 -4.131893 1 Pb s 37 -3.379072 1 Pb dyy 39 -3.377493 1 Pb dzz 65 3.165432 2 Br s 34 -3.073573 1 Pb dxx 106 -2.368503 2 Br dyy 108 -2.369528 2 Br dzz 103 -1.735337 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.349134D-01 MO Center= 4.8D-01, -1.4D-06, -1.4D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.389354 1 Pb dxy 36 -1.352917 1 Pb dxz 104 1.111738 2 Br dxy 105 -1.082604 2 Br dxz 83 -0.508685 2 Br py 84 0.495381 2 Br pz 20 0.475495 1 Pb py 21 -0.463051 1 Pb pz 74 0.441833 2 Br py 75 -0.430329 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.349766D-01 MO Center= 6.1D-01, -8.6D-06, -8.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.336691 1 Pb dxz 35 1.301705 1 Pb dxy 105 1.104602 2 Br dxz 104 1.075667 2 Br dxy 84 -0.543552 2 Br pz 75 0.538895 2 Br pz 83 -0.529287 2 Br py 74 0.524705 2 Br py 21 0.502379 1 Pb pz 20 0.489201 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579071D-01 MO Center= 2.2D+00, -1.6D-05, -1.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.507527 1 Pb s 34 -3.027888 1 Pb dxx 65 -2.967873 2 Br s 5 -2.626028 1 Pb s 73 2.271416 2 Br px 79 1.892730 2 Br px 103 1.870728 2 Br dxx 37 -1.811291 1 Pb dyy 39 -1.811204 1 Pb dzz 66 -1.799865 2 Br s Vector 51 Occ=0.000000D+00 E= 1.849465D-01 MO Center= 1.9D+00, -5.4D-07, -5.5D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879476 2 Br py 81 -2.802600 2 Br pz 74 2.302829 2 Br py 75 -2.241360 2 Br pz 125 -1.580442 2 Br fyyy 127 -1.575825 2 Br fyzz 120 -1.543038 2 Br fxxy 126 1.533371 2 Br fyyz 128 1.538379 2 Br fzzz 121 1.501848 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.883937D-01 MO Center= 1.8D+00, 1.6D-05, 1.6D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849246 2 Br pz 80 2.773196 2 Br py 75 2.261051 2 Br pz 74 2.200688 2 Br py 126 -1.559073 2 Br fyyz 128 -1.554846 2 Br fzzz 121 -1.522571 2 Br fxxz 125 -1.513223 2 Br fyyy 127 -1.517813 2 Br fyzz 120 -1.481924 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.829086D-01 MO Center= -3.9D-02, -6.6D-06, -6.7D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.670975 1 Pb s 79 -5.451629 2 Br px 34 -5.101081 1 Pb dxx 5 -4.217159 1 Pb s 37 -2.803039 1 Pb dyy 39 -2.803143 1 Pb dzz 103 2.488229 2 Br dxx 73 -2.035263 2 Br px 122 1.965948 2 Br fxyy 124 1.966394 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402814D-01 MO Center= 3.8D-02, -3.2D-06, -3.3D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.479236 1 Pb px 65 -2.669372 2 Br s 79 2.183138 2 Br px 50 -1.692577 1 Pb fxxx 34 1.624344 1 Pb dxx 6 -1.277111 1 Pb s 5 1.025070 1 Pb s 122 -0.789543 2 Br fxyy 124 -0.790199 2 Br fxzz 100 0.782386 2 Br dyy Vector 55 Occ=0.000000D+00 E= 3.716642D-01 MO Center= -1.0D+00, 8.6D-07, 8.8D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109334 1 Pb pz 17 3.023162 1 Pb py 52 -1.591919 1 Pb fxxz 51 -1.547731 1 Pb fxxy 57 -1.258751 1 Pb fyyz 59 -1.237321 1 Pb fzzz 58 -1.225660 1 Pb fyzz 56 -1.202352 1 Pb fyyy 21 -1.012687 1 Pb pz 20 -0.984645 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772967D-01 MO Center= -1.0D+00, 1.2D-07, 1.3D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122685 1 Pb py 18 -3.036189 1 Pb pz 51 -1.656973 1 Pb fxxy 52 1.611148 1 Pb fxxz 58 -1.332235 1 Pb fyzz 57 1.299153 1 Pb fyyz 56 -1.287664 1 Pb fyyy 59 1.250802 1 Pb fzzz 20 -0.998860 1 Pb py 21 0.971168 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.203114D-01 MO Center= 7.2D-01, 1.8D-06, 1.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.242976 2 Br fxxy 121 -1.209544 2 Br fxxz 104 1.031383 2 Br dxy 51 1.025177 1 Pb fxxy 105 -1.003638 2 Br dxz 52 -0.997589 1 Pb fxxz 98 -0.773588 2 Br dxy 99 0.752776 2 Br dxz 74 -0.683863 2 Br py 75 0.665474 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.277745D-01 MO Center= -3.0D-01, 7.3D-06, 7.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.069717 1 Pb fxyz 123 -0.966644 2 Br fxyz 101 -0.947664 2 Br dyz 107 0.581570 2 Br dyz 44 0.479892 1 Pb fxyz 113 0.202425 2 Br fxyz 6 -0.190414 1 Pb s 16 -0.160970 1 Pb px 89 0.153802 2 Br dyz 79 -0.142743 2 Br px Vector 59 Occ=0.000000D+00 E= 4.293098D-01 MO Center= 8.0D-01, -5.0D-06, -5.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.202789 2 Br fxxz 120 1.170432 2 Br fxxy 105 1.077381 2 Br dxz 104 1.048401 2 Br dxy 52 0.995081 1 Pb fxxz 51 0.968330 1 Pb fxxy 99 -0.832779 2 Br dxz 98 -0.810379 2 Br dxy 75 -0.582775 2 Br pz 74 -0.567092 2 Br py Vector 60 Occ=0.000000D+00 E= 4.328951D-01 MO Center= -1.4D-01, -2.6D-06, -2.7D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.476556 1 Pb fxyy 55 -1.476647 1 Pb fxzz 100 -0.543110 2 Br dyy 102 0.543109 2 Br dzz 122 -0.476770 2 Br fxyy 124 0.476761 2 Br fxzz 106 0.349248 2 Br dyy 108 -0.349211 2 Br dzz 43 0.234885 1 Pb fxyy 45 -0.234900 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473635D-01 MO Center= -1.0D+00, 1.7D-06, 1.7D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625217 1 Pb fyyz 58 -1.499232 1 Pb fyzz 59 -0.518503 1 Pb fzzz 56 0.475900 1 Pb fyyy 47 0.267023 1 Pb fyyz 48 -0.246581 1 Pb fyzz 126 0.085829 2 Br fyyz 49 -0.081962 1 Pb fzzz 127 -0.078887 2 Br fyzz 46 0.074958 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.560902D-01 MO Center= 1.2D+00, 9.8D-06, 1.0D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.360026 1 Pb px 79 2.708492 2 Br px 103 -2.547558 2 Br dxx 65 -2.363513 2 Br s 34 1.634349 1 Pb dxx 97 1.621073 2 Br dxx 53 -1.599558 1 Pb fxyy 55 -1.600013 1 Pb fxzz 50 -1.296842 1 Pb fxxx 6 1.252914 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629890D-01 MO Center= -8.9D-01, -5.1D-06, -5.3D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512151 1 Pb fyzz 57 1.387679 1 Pb fyyz 56 -0.573775 1 Pb fyyy 59 -0.534205 1 Pb fzzz 99 0.370825 2 Br dxz 98 0.360804 2 Br dxy 105 -0.358009 2 Br dxz 104 -0.348332 2 Br dxy 48 0.249794 1 Pb fyzz 47 0.228831 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.710199D-01 MO Center= 1.7D+00, 1.1D-06, 1.1D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090486 2 Br dyz 107 -1.753646 2 Br dyz 54 1.432450 1 Pb fxyz 123 -0.785906 2 Br fxyz 6 -0.524715 1 Pb s 65 -0.471350 2 Br s 89 -0.291184 2 Br dyz 16 0.238478 1 Pb px 44 0.227961 1 Pb fxyz 5 0.226312 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.727788D-01 MO Center= 1.5D+00, -5.8D-06, -6.0D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012731 2 Br dyy 102 -1.012687 2 Br dzz 106 -0.856733 2 Br dyy 108 0.856764 2 Br dzz 53 0.810723 1 Pb fxyy 55 -0.810721 1 Pb fxzz 122 -0.437735 2 Br fxyy 124 0.437781 2 Br fxzz 88 -0.140412 2 Br dyy 90 0.140410 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.770761D-01 MO Center= 1.5D+00, 2.4D-06, 2.4D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.488216 2 Br dxy 99 -1.448232 2 Br dxz 104 -1.325260 2 Br dxy 105 1.289654 2 Br dxz 74 -0.567669 2 Br py 75 0.552413 2 Br pz 51 0.477779 1 Pb fxxy 52 -0.464962 1 Pb fxxz 120 0.451242 2 Br fxxy 121 -0.439122 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.820507D-01 MO Center= 1.3D+00, -1.0D-05, -1.0D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.406502 2 Br dxz 98 1.368727 2 Br dxy 105 -1.244873 2 Br dxz 104 -1.211440 2 Br dxy 75 -0.651159 2 Br pz 74 -0.633674 2 Br py 58 -0.599606 1 Pb fyzz 57 -0.584917 1 Pb fyyz 52 0.575543 1 Pb fxxz 51 0.560069 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.882170D-01 MO Center= 9.4D-01, 8.1D-07, 8.4D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.450294 2 Br s 6 6.692726 1 Pb s 73 3.537752 2 Br px 97 -2.645626 2 Br dxx 5 -2.568731 1 Pb s 16 2.545980 1 Pb px 79 2.514693 2 Br px 64 -2.362669 2 Br s 66 2.282986 2 Br s 119 -2.239110 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090515D+00 MO Center= 2.1D+00, 3.3D-08, 3.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681232 2 Br dyz 95 0.126645 2 Br dyz 90 0.029589 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216624D+00 MO Center= -1.0D+00, 2.2D-08, 2.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791575 1 Pb dxx 26 0.785949 1 Pb dyz 25 -0.406427 1 Pb dyy 27 -0.384978 1 Pb dzz 28 0.128005 1 Pb dxx 32 0.122745 1 Pb dyz 31 -0.062296 1 Pb dyy 33 -0.058946 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216158D+00 MO Center= -1.1D+00, 3.9D-08, 4.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134097 1 Pb dxy 24 -1.103569 1 Pb dxz 29 0.177579 1 Pb dxy 30 -0.172799 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199389D+00 MO Center= -1.1D+00, 8.4D-08, 8.6D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794471 1 Pb dyy 27 -0.794471 1 Pb dzz 31 0.118053 1 Pb dyy 33 -0.118053 1 Pb dzz 26 0.043363 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199026D+00 MO Center= -1.1D+00, 2.5D-07, 2.6D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138887 1 Pb dxz 23 1.108230 1 Pb dxy 30 0.170112 1 Pb dxz 29 0.165533 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194264D+00 MO Center= -1.1D+00, 4.5D-08, 4.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378770 1 Pb dyz 22 -0.456755 1 Pb dxx 27 0.244226 1 Pb dzz 25 0.206599 1 Pb dyy 32 0.203373 1 Pb dyz 6 -0.093475 1 Pb s 28 -0.058692 1 Pb dxx 33 0.045989 1 Pb dzz 31 0.040438 1 Pb dyy 3 0.026944 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004421D+00 MO Center= 2.0D+00, -4.6D-07, -4.8D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600752 2 Br s 65 0.305004 2 Br s 64 0.265495 2 Br s 5 0.043615 1 Pb s 22 -0.043320 1 Pb dxx 3 -0.040967 1 Pb s 62 -0.035621 2 Br s 73 -0.030115 2 Br px Vector 25 Occ=1.000000D+00 E=-7.394902D-01 MO Center= -9.8D-01, 2.7D-06, 2.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407503 1 Pb s 3 -0.716538 1 Pb s 5 0.490699 1 Pb s 2 0.446483 1 Pb s 4 -0.320079 1 Pb s 37 -0.241482 1 Pb dyy 39 -0.241448 1 Pb dzz 34 -0.229079 1 Pb dxx 1 -0.122481 1 Pb s 33 -0.095294 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.486078D-01 MO Center= 2.0D+00, -3.7D-07, -3.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285103 2 Br py 75 -0.277430 2 Br pz 77 0.251376 2 Br py 78 -0.244611 2 Br pz 80 0.177552 2 Br py 81 -0.172773 2 Br pz 71 -0.077065 2 Br py 120 0.075405 2 Br fxxy 72 0.074990 2 Br pz 121 -0.073376 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.469459D-01 MO Center= 2.0D+00, 1.8D-06, 1.9D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295717 2 Br pz 74 0.287758 2 Br py 78 0.249181 2 Br pz 77 0.242475 2 Br py 81 0.178727 2 Br pz 80 0.173917 2 Br py 72 -0.071725 2 Br pz 121 0.070231 2 Br fxxz 71 -0.069795 2 Br py 120 0.068341 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.784983D-01 MO Center= 1.3D+00, 8.6D-07, 8.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315376 1 Pb px 76 -0.291520 2 Br px 6 -0.276070 1 Pb s 79 -0.215690 2 Br px 10 -0.201134 1 Pb px 73 -0.198759 2 Br px 70 0.147973 2 Br px 119 -0.117069 2 Br fxxx 13 0.114272 1 Pb px 3 0.104211 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912239D-01 MO Center= -1.0D+00, 1.9D-06, 2.0D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485393 1 Pb py 18 -0.472325 1 Pb pz 11 -0.287005 1 Pb py 12 0.279278 1 Pb pz 20 0.182762 1 Pb py 21 -0.177843 1 Pb pz 14 0.164919 1 Pb py 15 -0.160479 1 Pb pz 8 0.060605 1 Pb py 74 -0.059912 2 Br py Vector 30 Occ=0.000000D+00 E=-2.725431D-01 MO Center= -1.0D+00, 7.5D-06, 7.7D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647103 1 Pb pz 17 0.629685 1 Pb py 12 -0.268159 1 Pb pz 11 -0.260940 1 Pb py 21 0.199678 1 Pb pz 20 0.194302 1 Pb py 15 0.184570 1 Pb pz 14 0.179602 1 Pb py 57 -0.165042 1 Pb fyyz 58 -0.163415 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.461305D-01 MO Center= -5.2D-01, -1.2D-05, -1.2D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.933359 1 Pb s 16 0.677939 1 Pb px 10 -0.357569 1 Pb px 19 0.341916 1 Pb px 79 0.303529 2 Br px 65 -0.262882 2 Br s 34 -0.248033 1 Pb dxx 37 -0.207705 1 Pb dyy 39 -0.208292 1 Pb dzz 13 0.199580 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357871D-01 MO Center= -1.1D-01, 4.1D-05, 4.2D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.878238 1 Pb s 66 -3.047765 2 Br s 5 -1.121049 1 Pb s 39 -1.097300 1 Pb dzz 37 -1.088446 1 Pb dyy 82 0.806346 2 Br px 34 -0.794957 1 Pb dxx 106 0.733777 2 Br dyy 108 0.733122 2 Br dzz 103 0.594909 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.773770D-02 MO Center= 3.1D+00, 1.7D-04, 1.8D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.756936 1 Pb s 66 1.459760 2 Br s 82 0.925193 2 Br px 5 -0.706641 1 Pb s 73 -0.671633 2 Br px 79 -0.639236 2 Br px 39 -0.630032 1 Pb dzz 37 -0.621592 1 Pb dyy 119 0.329716 2 Br fxxx 38 -0.309437 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.305587D-02 MO Center= 1.7D+00, 9.4D-06, 9.6D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920843 2 Br py 84 -0.896339 2 Br pz 80 -0.639655 2 Br py 81 0.622616 2 Br pz 74 -0.500920 2 Br py 75 0.487553 2 Br pz 17 -0.328288 1 Pb py 18 0.319502 1 Pb pz 125 0.255873 2 Br fyyy 127 0.256283 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.286851D-02 MO Center= 1.6D+00, -1.9D-04, -1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919868 2 Br pz 83 0.895388 2 Br py 81 -0.582766 2 Br pz 80 -0.567274 2 Br py 36 0.452726 1 Pb dxz 35 0.440616 1 Pb dxy 75 -0.377891 2 Br pz 74 -0.367872 2 Br py 126 0.200786 2 Br fyyz 128 0.201633 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.494903D-02 MO Center= -1.7D+00, -4.3D-05, -4.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674572 1 Pb px 16 -0.888949 1 Pb px 103 -0.677732 2 Br dxx 6 0.606181 1 Pb s 79 0.607147 2 Br px 10 0.253241 1 Pb px 73 0.251820 2 Br px 66 0.239830 2 Br s 122 -0.237624 2 Br fxyy 124 -0.237779 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.682116D-02 MO Center= -1.3D+00, -2.9D-05, -3.0D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018767 1 Pb py 21 -0.991355 1 Pb pz 17 -0.820000 1 Pb py 18 0.797938 1 Pb pz 35 -0.621571 1 Pb dxy 36 0.604849 1 Pb dxz 104 0.344382 2 Br dxy 105 -0.335117 2 Br dxz 83 -0.269902 2 Br py 84 0.262636 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910176D-02 MO Center= -7.4D-01, -5.2D-06, -5.3D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793288 1 Pb dxz 35 0.771943 1 Pb dxy 21 -0.681315 1 Pb pz 20 -0.662989 1 Pb py 18 0.507517 1 Pb pz 17 0.493866 1 Pb py 105 -0.414565 2 Br dxz 104 -0.403411 2 Br dxy 81 0.264817 2 Br pz 80 0.257691 2 Br py Vector 39 Occ=0.000000D+00 E=-3.806804D-02 MO Center= -6.8D-01, 3.0D-05, 3.1D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.924983 1 Pb dyy 39 -0.924904 1 Pb dzz 106 0.237208 2 Br dyy 108 -0.237196 2 Br dzz 31 -0.200811 1 Pb dyy 33 0.200811 1 Pb dzz 25 -0.144937 1 Pb dyy 27 0.144939 1 Pb dzz 38 0.050574 1 Pb dyz 122 -0.035210 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.574111D-02 MO Center= -3.8D-01, 3.3D-05, 3.4D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.725747 1 Pb dyz 6 -1.286216 1 Pb s 5 0.832497 1 Pb s 66 -0.690054 2 Br s 39 0.603998 1 Pb dzz 82 0.574513 2 Br px 37 0.556805 1 Pb dyy 107 0.456795 2 Br dyz 32 -0.365686 1 Pb dyz 34 0.345534 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.257566D-02 MO Center= 8.9D-01, -1.8D-05, -1.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.801391 1 Pb py 21 0.779823 1 Pb pz 17 0.732415 1 Pb py 18 -0.712704 1 Pb pz 35 -0.653220 1 Pb dxy 36 0.635639 1 Pb dxz 83 0.564753 2 Br py 84 -0.549551 2 Br pz 104 0.505099 2 Br dxy 105 -0.491505 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.502209D-03 MO Center= 4.0D-01, 3.1D-05, 3.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015712 1 Pb pz 20 0.988375 1 Pb py 18 -0.839937 1 Pb pz 17 -0.817330 1 Pb py 84 -0.594079 2 Br pz 83 -0.578092 2 Br py 36 0.515889 1 Pb dxz 35 0.502004 1 Pb dxy 105 -0.365476 2 Br dxz 104 -0.355638 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.918615D-02 MO Center= 2.7D-01, -7.9D-06, -8.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.383266 1 Pb s 65 -2.173056 2 Br s 37 -1.935255 1 Pb dyy 39 -1.927614 1 Pb dzz 5 -1.841203 1 Pb s 82 -0.797272 2 Br px 16 0.693737 1 Pb px 100 0.485503 2 Br dyy 102 0.485494 2 Br dzz 64 0.464394 2 Br s Vector 44 Occ=0.000000D+00 E= 4.975416D-02 MO Center= 1.7D+00, 4.8D-06, 5.0D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.791706 2 Br dyy 108 -0.791726 2 Br dzz 37 -0.422160 1 Pb dyy 39 0.422184 1 Pb dzz 94 0.099030 2 Br dyy 96 -0.099033 2 Br dzz 53 0.086724 1 Pb fxyy 55 -0.086723 1 Pb fxzz 88 -0.081620 2 Br dyy 90 0.081620 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.135586D-02 MO Center= 1.5D+00, 5.1D-06, 5.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.530798 2 Br dyz 38 -0.895658 1 Pb dyz 65 0.557070 2 Br s 6 -0.446924 1 Pb s 66 0.322627 2 Br s 106 -0.234137 2 Br dyy 37 0.221428 1 Pb dyy 39 0.196945 1 Pb dzz 95 0.191348 2 Br dyz 108 -0.192286 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.266295D-02 MO Center= 1.5D+00, -7.7D-05, -7.9D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.145076 1 Pb s 66 2.081118 2 Br s 65 1.890440 2 Br s 103 -1.785078 2 Br dxx 34 -1.559325 1 Pb dxx 5 -1.320561 1 Pb s 16 1.252729 1 Pb px 19 -1.093532 1 Pb px 37 -0.958877 1 Pb dyy 39 -0.956602 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.133903D-01 MO Center= 1.1D+00, -1.1D-04, -1.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.692277 1 Pb s 66 5.588403 2 Br s 5 -3.651153 1 Pb s 65 3.289165 2 Br s 37 -2.918287 1 Pb dyy 39 -2.915844 1 Pb dzz 34 -2.702984 1 Pb dxx 106 -2.465429 2 Br dyy 108 -2.467049 2 Br dzz 103 -1.600826 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.139041D-01 MO Center= 8.5D-01, 5.0D-05, 5.1D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.409336 1 Pb dxz 35 1.371411 1 Pb dxy 105 1.352718 2 Br dxz 104 1.316316 2 Br dxy 84 -0.476473 2 Br pz 83 -0.463651 2 Br py 21 0.441806 1 Pb pz 20 0.429916 1 Pb py 30 -0.277417 1 Pb dxz 75 0.271403 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.201978D-01 MO Center= 7.6D-01, -4.5D-06, -4.7D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.377742 1 Pb dxy 36 -1.340667 1 Pb dxz 104 1.296957 2 Br dxy 105 -1.262056 2 Br dxz 83 -0.509191 2 Br py 84 0.495489 2 Br pz 20 0.492889 1 Pb py 21 -0.479626 1 Pb pz 74 0.337522 2 Br py 75 -0.328439 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.433782D-01 MO Center= 1.4D+00, 5.5D-05, 5.7D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.146382 1 Pb s 34 -4.195601 1 Pb dxx 5 -3.803929 1 Pb s 37 -2.589121 1 Pb dyy 39 -2.587305 1 Pb dzz 65 -2.014613 2 Br s 103 1.886916 2 Br dxx 73 1.669914 2 Br px 66 -1.330012 2 Br s 82 -1.187085 2 Br px Vector 51 Occ=0.000000D+00 E= 1.814377D-01 MO Center= 1.9D+00, 2.3D-06, 2.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880592 2 Br py 81 -2.802953 2 Br pz 74 2.257221 2 Br py 75 -2.196382 2 Br pz 125 -1.576336 2 Br fyyy 127 -1.574280 2 Br fyzz 126 1.531677 2 Br fyyz 128 1.533907 2 Br fzzz 120 -1.514126 2 Br fxxy 121 1.473316 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823018D-01 MO Center= 2.0D+00, 4.3D-05, 4.4D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.913147 2 Br pz 80 2.834635 2 Br py 75 2.303494 2 Br pz 74 2.241415 2 Br py 126 -1.602038 2 Br fyyz 128 -1.599689 2 Br fzzz 125 -1.556511 2 Br fyyy 127 -1.559060 2 Br fyzz 121 -1.538589 2 Br fxxz 120 -1.497124 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723665D-01 MO Center= 2.2D-01, -1.2D-05, -1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.177140 1 Pb s 79 -5.773149 2 Br px 34 -4.828530 1 Pb dxx 5 -4.158682 1 Pb s 37 -2.689854 1 Pb dyy 39 -2.688722 1 Pb dzz 73 -2.675705 2 Br px 103 2.419584 2 Br dxx 119 2.341296 2 Br fxxx 122 2.273716 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.175322D-01 MO Center= -1.1D+00, -4.6D-07, -4.7D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.378339 1 Pb pz 17 3.287453 1 Pb py 52 -1.753045 1 Pb fxxz 51 -1.705884 1 Pb fxxy 59 -1.575707 1 Pb fzzz 56 -1.536798 1 Pb fyyy 57 -1.451659 1 Pb fyyz 58 -1.402161 1 Pb fyzz 21 -1.220304 1 Pb pz 20 -1.187474 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.229735D-01 MO Center= -2.4D-01, 5.0D-06, 5.1D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.203667 1 Pb px 79 3.474770 2 Br px 6 -3.255055 1 Pb s 65 -3.243522 2 Br s 34 2.914486 1 Pb dxx 50 -2.009765 1 Pb fxxx 5 1.947191 1 Pb s 53 -1.165282 1 Pb fxyy 55 -1.168182 1 Pb fxzz 122 -1.059320 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490847D-01 MO Center= -1.1D+00, -9.8D-08, -9.8D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.270125 1 Pb py 18 -3.182149 1 Pb pz 51 -1.690180 1 Pb fxxy 52 1.644710 1 Pb fxxz 58 -1.563440 1 Pb fyzz 57 1.535591 1 Pb fyyz 56 -1.394707 1 Pb fyyy 59 1.352447 1 Pb fzzz 20 -1.110299 1 Pb py 21 1.080429 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.204763D-01 MO Center= 6.4D-01, 1.4D-06, 1.4D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.310798 2 Br fxxy 121 -1.275508 2 Br fxxz 51 1.072451 1 Pb fxxy 52 -1.043579 1 Pb fxxz 104 0.963904 2 Br dxy 105 -0.937953 2 Br dxz 74 -0.823998 2 Br py 75 0.801812 2 Br pz 98 -0.789340 2 Br dxy 99 0.768089 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.287190D-01 MO Center= 8.9D-01, 5.9D-05, 6.1D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.298626 2 Br fxxz 120 1.263665 2 Br fxxy 105 1.086951 2 Br dxz 104 1.057688 2 Br dxy 52 0.974830 1 Pb fxxz 99 -0.969850 2 Br dxz 51 0.948585 1 Pb fxxy 98 -0.943740 2 Br dxy 75 -0.819714 2 Br pz 74 -0.797647 2 Br py Vector 59 Occ=0.000000D+00 E= 4.387050D-01 MO Center= 1.3D-01, -2.3D-05, -2.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.813462 1 Pb px 54 2.555542 1 Pb fxyz 79 1.568249 2 Br px 103 -1.254606 2 Br dxx 53 -1.097867 1 Pb fxyy 65 -1.097924 2 Br s 55 -1.028082 1 Pb fxzz 34 0.949855 1 Pb dxx 101 -0.919727 2 Br dyz 123 -0.847244 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.436174D-01 MO Center= 1.9D-02, -2.7D-06, -2.8D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.425251 1 Pb fxyy 55 -1.425298 1 Pb fxzz 100 -0.603142 2 Br dyy 102 0.603147 2 Br dzz 122 -0.485054 2 Br fxyy 124 0.485043 2 Br fxzz 106 0.395849 2 Br dyy 108 -0.395832 2 Br dzz 43 0.217408 1 Pb fxyy 45 -0.217416 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.548949D-01 MO Center= 8.9D-01, -2.1D-05, -2.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.048917 1 Pb px 6 3.096328 1 Pb s 79 2.058666 2 Br px 103 -1.856186 2 Br dxx 55 -1.550135 1 Pb fxzz 53 -1.516923 1 Pb fxyy 65 -1.393644 2 Br s 97 1.274088 2 Br dxx 5 -1.267023 1 Pb s 54 -1.217817 1 Pb fxyz Vector 62 Occ=0.000000D+00 E= 4.731039D-01 MO Center= -8.1D-01, -3.2D-06, -3.3D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.476964 1 Pb fyyz 58 -1.352357 1 Pb fyzz 59 -0.586529 1 Pb fzzz 56 0.547649 1 Pb fyyy 98 0.463374 2 Br dxy 99 -0.450687 2 Br dxz 104 -0.410326 2 Br dxy 105 0.399094 2 Br dxz 47 0.227141 1 Pb fyyz 48 -0.207444 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.732016D-01 MO Center= -8.9D-01, -2.5D-06, -2.5D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.631997 1 Pb fyzz 57 1.509237 1 Pb fyyz 56 -0.463243 1 Pb fyyy 59 -0.420035 1 Pb fzzz 99 0.373122 2 Br dxz 98 0.362813 2 Br dxy 105 -0.326736 2 Br dxz 104 -0.317706 2 Br dxy 48 0.260998 1 Pb fyzz 47 0.241850 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.793748D-01 MO Center= 1.4D+00, 4.8D-06, 5.0D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984842 2 Br dyy 102 -0.984828 2 Br dzz 53 0.884405 1 Pb fxyy 55 -0.884564 1 Pb fxzz 106 -0.825057 2 Br dyy 108 0.825157 2 Br dzz 122 -0.496498 2 Br fxyy 124 0.496505 2 Br fxzz 43 0.137448 1 Pb fxyy 45 -0.137475 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.799396D-01 MO Center= 1.4D+00, 2.1D-06, 2.2D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.930184 2 Br dyz 54 1.791931 1 Pb fxyz 107 -1.620683 2 Br dyz 123 -1.005292 2 Br fxyz 6 -0.559145 1 Pb s 16 -0.475159 1 Pb px 65 0.309188 2 Br s 44 0.277241 1 Pb fxyz 89 -0.263623 2 Br dyz 97 -0.263177 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.883148D-01 MO Center= 1.3D+00, -1.4D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.443244 2 Br dxy 99 -1.404396 2 Br dxz 104 -1.187400 2 Br dxy 105 1.155439 2 Br dxz 56 -0.488827 1 Pb fyyy 59 0.489631 1 Pb fzzz 74 -0.466421 2 Br py 51 0.459602 1 Pb fxxy 75 0.453868 2 Br pz 120 0.453734 2 Br fxxy Vector 67 Occ=0.000000D+00 E= 4.942561D-01 MO Center= 1.2D+00, 9.4D-07, 9.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.361604 2 Br dxz 98 1.324955 2 Br dxy 105 -1.103021 2 Br dxz 104 -1.073332 2 Br dxy 58 -0.703863 1 Pb fyzz 57 -0.690100 1 Pb fyyz 121 0.618883 2 Br fxxz 120 0.602223 2 Br fxxy 52 0.575329 1 Pb fxxz 51 0.559842 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.971461D-01 MO Center= 1.3D+00, -2.7D-05, -2.8D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.477923 2 Br s 73 3.962923 2 Br px 6 2.709046 1 Pb s 97 -2.638577 2 Br dxx 119 -2.366204 2 Br fxxx 70 2.079310 2 Br px 64 -2.044003 2 Br s 66 2.023931 2 Br s 79 1.841455 2 Br px 106 -1.775272 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -1.991463 0.000000 0.000000 0.000110 0.000001 0.000001 2 Br 3.955174 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 414.2 date: Fri May 13 12:14:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals Total DFT energy = -2766.675632989635 One electron energy = -4163.171308741497 Coulomb energy = 1374.486439318844 Exchange-Corr. energy = -107.041688298996 Nuclear repulsion energy = 129.050924732014 Numeric. integr. density = 55.999999788369 Total iterative time = 10.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090438D+00 MO Center= 2.1D+00, 3.0D-08, 3.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680475 2 Br dyz 95 0.128942 2 Br dyz 90 0.026157 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217935D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.798760 1 Pb dxx 26 0.753200 1 Pb dyz 25 -0.408764 1 Pb dyy 27 -0.388209 1 Pb dzz 28 0.130530 1 Pb dxx 32 0.122385 1 Pb dyz 31 -0.069312 1 Pb dyy 33 -0.065972 1 Pb dzz 63 0.027593 2 Br s 6 0.027411 1 Pb s Vector 20 Occ=1.000000D+00 E=-1.217309D+00 MO Center= -1.1D+00, 2.2D-08, 2.3D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130088 1 Pb dxy 24 -1.099670 1 Pb dxz 29 0.185104 1 Pb dxy 30 -0.180122 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209429D+00 MO Center= -1.1D+00, 1.6D-07, 1.7D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.121004 1 Pb dxz 23 1.090831 1 Pb dxy 30 0.198014 1 Pb dxz 29 0.192684 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209386D+00 MO Center= -1.1D+00, 3.8D-08, 3.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782477 1 Pb dyy 27 -0.782477 1 Pb dzz 31 0.136728 1 Pb dyy 33 -0.136729 1 Pb dzz 26 0.042706 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206257D+00 MO Center= -1.1D+00, 2.2D-08, 2.2D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.374772 1 Pb dyz 22 -0.421343 1 Pb dxx 27 0.242622 1 Pb dzz 32 0.240093 1 Pb dyz 25 0.205107 1 Pb dyy 6 -0.080831 1 Pb s 28 -0.068325 1 Pb dxx 33 0.050043 1 Pb dzz 5 0.045476 1 Pb s 31 0.043491 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068431D+00 MO Center= 2.0D+00, -1.4D-06, -1.4D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583786 2 Br s 64 0.357559 2 Br s 6 0.138006 1 Pb s 97 0.103046 2 Br dxx 100 0.073397 2 Br dyy 102 0.073374 2 Br dzz 22 -0.052222 1 Pb dxx 91 0.048411 2 Br dxx 62 -0.047580 2 Br s 103 0.038597 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.014841D-01 MO Center= -9.4D-01, 1.6D-06, 1.6D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027521 1 Pb s 3 -0.686657 1 Pb s 5 0.612152 1 Pb s 2 0.443162 1 Pb s 4 -0.337517 1 Pb s 37 -0.163536 1 Pb dyy 39 -0.162961 1 Pb dzz 34 -0.158995 1 Pb dxx 1 -0.122252 1 Pb s 63 -0.056948 2 Br s Vector 26 Occ=1.000000D+00 E=-6.167915D-01 MO Center= 1.8D+00, -3.0D-06, -3.1D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436079 2 Br px 76 0.340598 2 Br px 5 0.236510 1 Pb s 79 0.185713 2 Br px 3 -0.158881 1 Pb s 2 0.102336 1 Pb s 10 0.093333 1 Pb px 119 0.087370 2 Br fxxx 6 0.084959 1 Pb s 70 -0.082817 2 Br px Vector 27 Occ=1.000000D+00 E=-5.659648D-01 MO Center= 2.0D+00, 2.6D-06, 2.7D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304470 2 Br pz 74 0.296268 2 Br py 78 0.254072 2 Br pz 77 0.247227 2 Br py 81 0.160866 2 Br pz 80 0.156533 2 Br py 121 0.077424 2 Br fxxz 120 0.075337 2 Br fxxy 72 -0.069947 2 Br pz 71 -0.068062 2 Br py Vector 28 Occ=1.000000D+00 E=-5.655839D-01 MO Center= 2.0D+00, -4.4D-07, -4.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307850 2 Br py 75 -0.299556 2 Br pz 77 0.253220 2 Br py 78 -0.246399 2 Br pz 80 0.165970 2 Br py 81 -0.161499 2 Br pz 120 0.078174 2 Br fxxy 121 -0.076068 2 Br fxxz 71 -0.068584 2 Br py 72 0.066737 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378884D-01 MO Center= -9.9D-01, 1.5D-06, 1.6D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432107 1 Pb pz 17 0.420484 1 Pb py 12 -0.336914 1 Pb pz 11 -0.327846 1 Pb py 15 0.236362 1 Pb pz 14 0.230000 1 Pb py 21 0.092694 1 Pb pz 20 0.090196 1 Pb py 9 0.071510 1 Pb pz 75 -0.070125 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908857D-01 MO Center= -1.0D+00, 1.5D-06, 1.6D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369787 1 Pb py 18 -0.359820 1 Pb pz 11 -0.302200 1 Pb py 12 0.294065 1 Pb pz 20 0.184487 1 Pb py 21 -0.179528 1 Pb pz 14 0.173127 1 Pb py 15 -0.168467 1 Pb pz 74 -0.074090 2 Br py 75 0.072099 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.674038D-01 MO Center= -9.8D-01, 4.5D-06, 4.7D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543977 1 Pb px 10 -0.425154 1 Pb px 19 0.320754 1 Pb px 13 0.248739 1 Pb px 73 0.242231 2 Br px 6 0.214759 1 Pb s 79 0.138850 2 Br px 64 -0.112341 2 Br s 76 0.100698 2 Br px 53 0.097778 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.155923D-01 MO Center= -2.2D-01, -3.7D-06, -3.8D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.664719 2 Br s 6 2.472872 1 Pb s 5 -1.602339 1 Pb s 19 -1.054529 1 Pb px 34 -0.913964 1 Pb dxx 106 -0.832328 2 Br dyy 108 -0.833052 2 Br dzz 82 -0.806089 2 Br px 65 0.791114 2 Br s 37 -0.739376 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.966214D-02 MO Center= 2.1D+00, -1.1D-04, -1.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.539524 1 Pb s 82 -1.139097 2 Br px 19 -1.015138 1 Pb px 5 -0.919074 1 Pb s 66 -0.856046 2 Br s 16 0.727079 1 Pb px 34 -0.655410 1 Pb dxx 37 -0.458925 1 Pb dyy 39 -0.459593 1 Pb dzz 103 0.428947 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.219884D-02 MO Center= 1.6D+00, -1.4D-06, -1.3D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.881417 2 Br py 84 -0.858559 2 Br pz 80 -0.639055 2 Br py 81 0.622503 2 Br pz 17 -0.534075 1 Pb py 18 0.520075 1 Pb pz 74 -0.516864 2 Br py 75 0.503534 2 Br pz 20 0.316183 1 Pb py 21 -0.307851 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.726602D-02 MO Center= 2.0D+00, 1.2D-04, 1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978038 2 Br pz 83 0.952540 2 Br py 81 -0.672186 2 Br pz 80 -0.654640 2 Br py 75 -0.579076 2 Br pz 74 -0.563910 2 Br py 18 -0.296200 1 Pb pz 17 -0.288617 1 Pb py 126 0.286998 2 Br fyyz 128 0.288181 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.763245D-02 MO Center= -1.3D-01, -2.6D-05, -2.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.501313 1 Pb px 16 -1.136545 1 Pb px 79 0.915630 2 Br px 82 -0.798627 2 Br px 65 0.733040 2 Br s 73 0.539282 2 Br px 103 -0.509540 2 Br dxx 6 -0.445675 1 Pb s 122 -0.398681 2 Br fxyy 124 -0.398755 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.661369D-02 MO Center= -1.0D+00, 3.5D-07, 4.8D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.238764 1 Pb py 21 -1.205752 1 Pb pz 17 -1.113975 1 Pb py 18 1.084301 1 Pb pz 83 -0.557854 2 Br py 84 0.543015 2 Br pz 35 -0.377765 1 Pb dxy 36 0.367661 1 Pb dxz 104 0.293031 2 Br dxy 105 -0.285204 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.221733D-02 MO Center= -1.3D+00, 4.3D-06, 4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164377 1 Pb pz 20 1.133287 1 Pb py 18 -1.061230 1 Pb pz 17 -1.032877 1 Pb py 36 -0.484433 1 Pb dxz 35 -0.471547 1 Pb dxy 105 0.351485 2 Br dxz 104 0.342131 2 Br dxy 84 -0.324154 2 Br pz 83 -0.315464 2 Br py Vector 39 Occ=0.000000D+00 E=-1.244790D-02 MO Center= 1.0D+00, 8.3D-06, 8.5D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.639106 1 Pb dxy 36 0.622621 1 Pb dxz 104 0.603819 2 Br dxy 17 0.596625 1 Pb py 105 -0.588208 2 Br dxz 18 -0.581325 1 Pb pz 20 -0.556642 1 Pb py 21 0.542427 1 Pb pz 83 0.423826 2 Br py 84 -0.412924 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.139965D-02 MO Center= 9.0D-01, 4.0D-05, 4.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.754071 1 Pb pz 18 0.735986 1 Pb pz 20 -0.734489 1 Pb py 17 0.716924 1 Pb py 36 -0.587944 1 Pb dxz 35 -0.572812 1 Pb dxy 105 0.543319 2 Br dxz 104 0.529371 2 Br dxy 84 0.462174 2 Br pz 83 0.450236 2 Br py Vector 41 Occ=0.000000D+00 E= 1.091212D-04 MO Center= -1.7D-02, -2.1D-05, -2.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.469704 1 Pb dyz 107 0.860462 2 Br dyz 6 0.698577 1 Pb s 26 -0.344978 1 Pb dyz 5 -0.284837 1 Pb s 34 -0.206758 1 Pb dxx 32 -0.173507 1 Pb dyz 123 -0.150970 2 Br fxyz 37 -0.149546 1 Pb dyy 95 0.115072 2 Br dyz Vector 42 Occ=0.000000D+00 E= 7.857088D-04 MO Center= -1.6D-02, -9.0D-06, -9.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.729424 1 Pb dyy 39 -0.729527 1 Pb dzz 106 0.430652 2 Br dyy 108 -0.430656 2 Br dzz 25 -0.179555 1 Pb dyy 27 0.179556 1 Pb dzz 122 -0.076374 2 Br fxyy 124 0.076371 2 Br fxzz 31 -0.075534 1 Pb dyy 33 0.075482 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.864039D-02 MO Center= 5.2D-02, 4.6D-07, 4.7D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.966144 1 Pb s 65 -2.183657 2 Br s 37 -1.785925 1 Pb dyy 39 -1.782548 1 Pb dzz 5 -1.431126 1 Pb s 106 0.792374 2 Br dyy 108 0.791761 2 Br dzz 100 0.571293 2 Br dyy 102 0.571369 2 Br dzz 82 -0.563201 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173719D-02 MO Center= 1.0D+00, 3.7D-06, 3.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.381530 2 Br dyz 38 -1.199939 1 Pb dyz 26 0.260028 1 Pb dyz 66 0.209131 2 Br s 95 0.181794 2 Br dyz 54 0.154447 1 Pb fxyz 89 -0.151272 2 Br dyz 32 0.126803 1 Pb dyz 79 0.127217 2 Br px 103 -0.119963 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182392D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.690679 2 Br dyy 108 -0.690571 2 Br dzz 37 -0.596302 1 Pb dyy 39 0.596555 1 Pb dzz 25 0.136152 1 Pb dyy 27 -0.136164 1 Pb dzz 94 0.090927 2 Br dyy 96 -0.090920 2 Br dzz 53 0.079155 1 Pb fxyy 55 -0.079156 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.907500D-02 MO Center= 5.9D-01, -6.0D-06, -6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.162698 1 Pb s 34 -2.101949 1 Pb dxx 5 -1.662969 1 Pb s 37 -1.276555 1 Pb dyy 39 -1.276837 1 Pb dzz 66 1.179269 2 Br s 16 1.161169 1 Pb px 19 -1.116048 1 Pb px 103 -1.035941 2 Br dxx 65 0.851155 2 Br s Vector 47 Occ=0.000000D+00 E= 1.092609D-01 MO Center= 9.3D-01, 8.1D-06, 8.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.245539 1 Pb s 66 5.520834 2 Br s 5 -4.104056 1 Pb s 37 -3.355780 1 Pb dyy 39 -3.354223 1 Pb dzz 65 3.170970 2 Br s 34 -3.046318 1 Pb dxx 106 -2.373652 2 Br dyy 108 -2.374649 2 Br dzz 103 -1.725092 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.345259D-01 MO Center= 4.7D-01, -1.5D-06, -1.6D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.383120 1 Pb dxy 36 -1.352092 1 Pb dxz 104 1.107474 2 Br dxy 105 -1.082795 2 Br dxz 83 -0.500767 2 Br py 84 0.489789 2 Br pz 20 0.472941 1 Pb py 21 -0.462535 1 Pb pz 74 0.427045 2 Br py 75 -0.418027 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.346213D-01 MO Center= 5.9D-01, -8.4D-06, -8.7D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.330722 1 Pb dxz 35 1.301357 1 Pb dxy 105 1.100704 2 Br dxz 104 1.076242 2 Br dxy 84 -0.535791 2 Br pz 75 0.524903 2 Br pz 83 -0.523699 2 Br py 74 0.512730 2 Br py 21 0.499913 1 Pb pz 20 0.488668 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579453D-01 MO Center= 2.2D+00, -1.6D-05, -1.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.520931 1 Pb s 34 -3.019650 1 Pb dxx 65 -2.981523 2 Br s 5 -2.632200 1 Pb s 73 2.272668 2 Br px 79 1.901817 2 Br px 103 1.872074 2 Br dxx 37 -1.816041 1 Pb dyy 39 -1.815953 1 Pb dzz 66 -1.795879 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850928D-01 MO Center= 1.9D+00, -4.7D-07, -4.7D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878608 2 Br py 81 -2.802747 2 Br pz 74 2.305201 2 Br py 75 -2.244465 2 Br pz 125 -1.581282 2 Br fyyy 127 -1.576732 2 Br fyzz 120 -1.544005 2 Br fxxy 126 1.534807 2 Br fyyz 128 1.539740 2 Br fzzz 121 1.503323 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884916D-01 MO Center= 1.8D+00, 1.6D-05, 1.7D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849200 2 Br pz 80 2.774160 2 Br py 75 2.264235 2 Br pz 74 2.204587 2 Br py 126 -1.560402 2 Br fyyz 128 -1.556236 2 Br fzzz 121 -1.524083 2 Br fxxz 125 -1.515129 2 Br fyyy 127 -1.519651 2 Br fyzz 120 -1.483935 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.825762D-01 MO Center= -4.8D-02, -6.7D-06, -6.9D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.707512 1 Pb s 79 -5.427606 2 Br px 34 -5.091837 1 Pb dxx 5 -4.218978 1 Pb s 37 -2.798610 1 Pb dyy 39 -2.798716 1 Pb dzz 103 2.442896 2 Br dxx 73 -2.053313 2 Br px 122 1.971000 2 Br fxyy 124 1.971441 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401258D-01 MO Center= 1.2D-02, -3.2D-06, -3.3D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.452930 1 Pb px 65 -2.644743 2 Br s 79 2.080006 2 Br px 50 -1.704659 1 Pb fxxx 34 1.566829 1 Pb dxx 6 -1.234255 1 Pb s 5 1.000336 1 Pb s 100 0.779691 2 Br dyy 102 0.779249 2 Br dzz 122 -0.756898 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716343D-01 MO Center= -1.1D+00, 8.7D-07, 8.9D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.108921 1 Pb pz 17 3.022738 1 Pb py 52 -1.585594 1 Pb fxxz 51 -1.541571 1 Pb fxxy 57 -1.259719 1 Pb fyyz 59 -1.238902 1 Pb fzzz 58 -1.226538 1 Pb fyzz 56 -1.203897 1 Pb fyyy 21 -1.011427 1 Pb pz 20 -0.983415 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772458D-01 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.123084 1 Pb py 18 -3.036555 1 Pb pz 51 -1.649497 1 Pb fxxy 52 1.603866 1 Pb fxxz 58 -1.334431 1 Pb fyzz 57 1.301271 1 Pb fyyz 56 -1.289954 1 Pb fyyy 59 1.253024 1 Pb fzzz 20 -0.997631 1 Pb py 21 0.969965 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.211574D-01 MO Center= 6.7D-01, 1.7D-06, 1.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.253017 2 Br fxxy 121 -1.219320 2 Br fxxz 51 1.052517 1 Pb fxxy 52 -1.024198 1 Pb fxxz 104 1.002556 2 Br dxy 105 -0.975590 2 Br dxz 98 -0.746951 2 Br dxy 99 0.726858 2 Br dxz 74 -0.694585 2 Br py 75 0.675912 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.279546D-01 MO Center= -3.2D-01, 4.9D-06, 5.0D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.073724 1 Pb fxyz 101 -0.948996 2 Br dyz 123 -0.952627 2 Br fxyz 107 0.583894 2 Br dyz 44 0.480660 1 Pb fxyz 113 0.200467 2 Br fxyz 6 -0.189806 1 Pb s 16 -0.162477 1 Pb px 89 0.153690 2 Br dyz 79 -0.142165 2 Br px Vector 59 Occ=0.000000D+00 E= 4.303073D-01 MO Center= 7.6D-01, -2.7D-06, -2.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.212589 2 Br fxxz 120 1.179973 2 Br fxxy 105 1.049962 2 Br dxz 52 1.018927 1 Pb fxxz 104 1.021723 2 Br dxy 51 0.991537 1 Pb fxxy 99 -0.807797 2 Br dxz 98 -0.786073 2 Br dxy 75 -0.593158 2 Br pz 74 -0.577197 2 Br py Vector 60 Occ=0.000000D+00 E= 4.330753D-01 MO Center= -1.6D-01, -2.8D-06, -2.8D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.478955 1 Pb fxyy 55 -1.479046 1 Pb fxzz 100 -0.543206 2 Br dyy 102 0.543204 2 Br dzz 122 -0.470236 2 Br fxyy 124 0.470228 2 Br fxzz 106 0.349856 2 Br dyy 108 -0.349820 2 Br dzz 43 0.235296 1 Pb fxyy 45 -0.235311 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.472923D-01 MO Center= -1.1D+00, 1.7D-06, 1.7D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625848 1 Pb fyyz 58 -1.499877 1 Pb fyzz 59 -0.517812 1 Pb fzzz 56 0.475185 1 Pb fyyy 47 0.267160 1 Pb fyyz 48 -0.246715 1 Pb fyzz 126 0.082758 2 Br fyyz 49 -0.081895 1 Pb fzzz 127 -0.075983 2 Br fyzz 46 0.074886 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.557147D-01 MO Center= 1.2D+00, 1.0D-05, 1.0D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.316407 1 Pb px 79 2.691317 2 Br px 103 -2.538924 2 Br dxx 65 -2.289955 2 Br s 34 1.627767 1 Pb dxx 97 1.609686 2 Br dxx 53 -1.594143 1 Pb fxyy 55 -1.594484 1 Pb fxzz 50 -1.290765 1 Pb fxxx 6 1.195851 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629527D-01 MO Center= -8.9D-01, -5.0D-06, -5.1D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.511946 1 Pb fyzz 57 1.387687 1 Pb fyyz 56 -0.571090 1 Pb fyyy 59 -0.531518 1 Pb fzzz 99 0.379614 2 Br dxz 98 0.369352 2 Br dxy 105 -0.368031 2 Br dxz 104 -0.358080 2 Br dxy 48 0.249741 1 Pb fyzz 47 0.228806 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.716157D-01 MO Center= 1.7D+00, 1.3D-06, 1.3D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090324 2 Br dyz 107 -1.751978 2 Br dyz 54 1.438307 1 Pb fxyz 123 -0.776221 2 Br fxyz 6 -0.527653 1 Pb s 65 -0.461708 2 Br s 89 -0.291337 2 Br dyz 44 0.229681 1 Pb fxyz 5 0.226477 1 Pb s 16 0.224024 1 Pb px Vector 65 Occ=0.000000D+00 E= 4.733755D-01 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012787 2 Br dyy 102 -1.012737 2 Br dzz 106 -0.855928 2 Br dyy 108 0.855965 2 Br dzz 53 0.813014 1 Pb fxyy 55 -0.813013 1 Pb fxzz 122 -0.432229 2 Br fxyy 124 0.432279 2 Br fxzz 88 -0.140518 2 Br dyy 90 0.140517 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.764487D-01 MO Center= 1.5D+00, 3.2D-06, 3.2D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.500368 2 Br dxy 99 -1.460075 2 Br dxz 104 -1.339347 2 Br dxy 105 1.303378 2 Br dxz 74 -0.548968 2 Br py 75 0.534224 2 Br pz 51 0.460011 1 Pb fxxy 52 -0.447679 1 Pb fxxz 120 0.421450 2 Br fxxy 121 -0.410137 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.813179D-01 MO Center= 1.3D+00, -1.1D-05, -1.1D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.417399 2 Br dxz 98 1.379350 2 Br dxy 105 -1.257101 2 Br dxz 104 -1.223355 2 Br dxy 75 -0.635297 2 Br pz 74 -0.618243 2 Br py 58 -0.599345 1 Pb fyzz 57 -0.584118 1 Pb fyyz 52 0.562452 1 Pb fxxz 51 0.547335 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.864161D-01 MO Center= 9.4D-01, 8.4D-07, 8.6D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.361448 2 Br s 6 6.749706 1 Pb s 73 3.546239 2 Br px 97 -2.632040 2 Br dxx 5 -2.601262 1 Pb s 16 2.512785 1 Pb px 79 2.496686 2 Br px 64 -2.333404 2 Br s 66 2.266908 2 Br s 119 -2.236573 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.089856D+00 MO Center= 2.1D+00, 3.3D-08, 3.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681237 2 Br dyz 95 0.126648 2 Br dyz 90 0.029461 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216754D+00 MO Center= -1.1D+00, 2.3D-08, 2.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791401 1 Pb dxx 26 0.786635 1 Pb dyz 25 -0.406358 1 Pb dyy 27 -0.384890 1 Pb dzz 28 0.127911 1 Pb dxx 32 0.122847 1 Pb dyz 31 -0.062293 1 Pb dyy 33 -0.058941 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216306D+00 MO Center= -1.1D+00, 3.9D-08, 4.1D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134105 1 Pb dxy 24 -1.103577 1 Pb dxz 29 0.177570 1 Pb dxy 30 -0.172790 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199533D+00 MO Center= -1.1D+00, 8.5D-08, 8.6D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794473 1 Pb dyy 27 -0.794473 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043363 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199170D+00 MO Center= -1.1D+00, 2.5D-07, 2.5D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138897 1 Pb dxz 23 1.108240 1 Pb dxy 30 0.170099 1 Pb dxz 29 0.165520 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194398D+00 MO Center= -1.1D+00, 4.6D-08, 4.7D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378384 1 Pb dyz 22 -0.457190 1 Pb dxx 27 0.244445 1 Pb dzz 25 0.206828 1 Pb dyy 32 0.203308 1 Pb dyz 6 -0.093699 1 Pb s 28 -0.058718 1 Pb dxx 33 0.046031 1 Pb dzz 31 0.040483 1 Pb dyy 3 0.026933 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.003684D+00 MO Center= 2.0D+00, -4.7D-07, -4.8D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600864 2 Br s 65 0.305752 2 Br s 64 0.265343 2 Br s 5 0.042857 1 Pb s 22 -0.042240 1 Pb dxx 3 -0.040341 1 Pb s 62 -0.035630 2 Br s 73 -0.029560 2 Br px Vector 25 Occ=1.000000D+00 E=-7.396383D-01 MO Center= -9.9D-01, 2.6D-06, 2.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407953 1 Pb s 3 -0.716795 1 Pb s 5 0.490673 1 Pb s 2 0.446605 1 Pb s 4 -0.320056 1 Pb s 37 -0.241686 1 Pb dyy 39 -0.241652 1 Pb dzz 34 -0.229219 1 Pb dxx 1 -0.122513 1 Pb s 33 -0.095283 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.479547D-01 MO Center= 2.0D+00, -3.7D-07, -3.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285172 2 Br py 75 -0.277498 2 Br pz 77 0.251366 2 Br py 78 -0.244602 2 Br pz 80 0.177783 2 Br py 81 -0.172999 2 Br pz 71 -0.077044 2 Br py 72 0.074971 2 Br pz 120 0.075286 2 Br fxxy 121 -0.073260 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.463209D-01 MO Center= 2.0D+00, 1.7D-06, 1.8D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295709 2 Br pz 74 0.287751 2 Br py 78 0.249176 2 Br pz 77 0.242471 2 Br py 81 0.178951 2 Br pz 80 0.174136 2 Br py 72 -0.071736 2 Br pz 71 -0.069806 2 Br py 121 0.070139 2 Br fxxz 120 0.068252 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.778211D-01 MO Center= 1.3D+00, 1.0D-06, 1.0D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.316109 1 Pb px 76 -0.291302 2 Br px 6 -0.274967 1 Pb s 79 -0.216313 2 Br px 10 -0.201012 1 Pb px 73 -0.197914 2 Br px 70 0.148136 2 Br px 119 -0.116980 2 Br fxxx 13 0.114152 1 Pb px 3 0.102970 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.913757D-01 MO Center= -1.0D+00, 2.0D-06, 2.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485450 1 Pb py 18 -0.472381 1 Pb pz 11 -0.287057 1 Pb py 12 0.279329 1 Pb pz 20 0.182637 1 Pb py 21 -0.177721 1 Pb pz 14 0.165078 1 Pb py 15 -0.160633 1 Pb pz 8 0.060612 1 Pb py 9 -0.058981 1 Pb pz Vector 30 Occ=0.000000D+00 E=-2.727128D-01 MO Center= -1.1D+00, 7.9D-06, 8.1D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647177 1 Pb pz 17 0.629757 1 Pb py 12 -0.268184 1 Pb pz 11 -0.260965 1 Pb py 21 0.199487 1 Pb pz 20 0.194117 1 Pb py 15 0.184696 1 Pb pz 14 0.179725 1 Pb py 57 -0.165127 1 Pb fyyz 58 -0.163496 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.467671D-01 MO Center= -5.3D-01, -1.2D-05, -1.2D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.925267 1 Pb s 16 0.677075 1 Pb px 10 -0.357819 1 Pb px 19 0.339951 1 Pb px 79 0.302966 2 Br px 65 -0.261147 2 Br s 34 -0.245624 1 Pb dxx 37 -0.206127 1 Pb dyy 39 -0.206705 1 Pb dzz 13 0.199844 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357305D-01 MO Center= -1.2D-01, 4.2D-05, 4.3D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.886624 1 Pb s 66 -3.045502 2 Br s 5 -1.126379 1 Pb s 39 -1.101635 1 Pb dzz 37 -1.092750 1 Pb dyy 82 0.807315 2 Br px 34 -0.798382 1 Pb dxx 106 0.734804 2 Br dyy 108 0.734145 2 Br dzz 103 0.594997 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.766425D-02 MO Center= 3.1D+00, 1.6D-04, 1.6D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.762217 1 Pb s 66 1.465628 2 Br s 82 0.922277 2 Br px 5 -0.708204 1 Pb s 73 -0.671301 2 Br px 79 -0.638021 2 Br px 39 -0.632423 1 Pb dzz 37 -0.623941 1 Pb dyy 119 0.329331 2 Br fxxx 38 -0.310947 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.302532D-02 MO Center= 1.7D+00, 9.8D-06, 9.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.919137 2 Br py 84 -0.894818 2 Br pz 80 -0.639110 2 Br py 81 0.622175 2 Br pz 74 -0.501180 2 Br py 75 0.487863 2 Br pz 17 -0.329059 1 Pb py 18 0.320280 1 Pb pz 125 0.255743 2 Br fyyy 127 0.256155 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.290581D-02 MO Center= 1.6D+00, -1.8D-04, -1.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.917024 2 Br pz 83 0.892760 2 Br py 81 -0.581542 2 Br pz 80 -0.566181 2 Br py 36 0.457347 1 Pb dxz 35 0.445152 1 Pb dxy 75 -0.377669 2 Br pz 74 -0.367732 2 Br py 126 0.200458 2 Br fyyz 128 0.201302 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.514731D-02 MO Center= -1.7D+00, -4.4D-05, -4.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674103 1 Pb px 16 -0.896463 1 Pb px 103 -0.673589 2 Br dxx 79 0.606609 2 Br px 6 0.585501 1 Pb s 73 0.254571 2 Br px 10 0.252543 1 Pb px 66 0.239302 2 Br s 122 -0.238230 2 Br fxyy 124 -0.238387 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.685820D-02 MO Center= -1.3D+00, -3.0D-05, -3.1D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018488 1 Pb py 21 -0.991096 1 Pb pz 17 -0.822221 1 Pb py 18 0.800108 1 Pb pz 35 -0.622187 1 Pb dxy 36 0.605457 1 Pb dxz 104 0.343701 2 Br dxy 105 -0.334458 2 Br dxz 83 -0.266096 2 Br py 84 0.258934 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909976D-02 MO Center= -7.4D-01, -5.6D-06, -5.8D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793481 1 Pb dxz 35 0.772139 1 Pb dxy 21 -0.680714 1 Pb pz 20 -0.662414 1 Pb py 18 0.510023 1 Pb pz 17 0.496312 1 Pb py 105 -0.413408 2 Br dxz 104 -0.402290 2 Br dxy 81 0.268508 2 Br pz 80 0.261285 2 Br py Vector 39 Occ=0.000000D+00 E=-3.803880D-02 MO Center= -6.9D-01, 3.1D-05, 3.2D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.926808 1 Pb dyy 39 -0.926725 1 Pb dzz 106 0.234990 2 Br dyy 108 -0.234977 2 Br dzz 31 -0.201229 1 Pb dyy 33 0.201229 1 Pb dzz 25 -0.145099 1 Pb dyy 27 0.145101 1 Pb dzz 38 0.050676 1 Pb dyz 122 -0.035306 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.570096D-02 MO Center= -3.9D-01, 3.3D-05, 3.4D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.727948 1 Pb dyz 6 -1.279679 1 Pb s 5 0.829926 1 Pb s 66 -0.694399 2 Br s 39 0.603281 1 Pb dzz 82 0.579134 2 Br px 37 0.556024 1 Pb dyy 107 0.452022 2 Br dyz 32 -0.366227 1 Pb dyz 34 0.344208 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.273413D-02 MO Center= 9.0D-01, -1.8D-05, -1.9D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.798948 1 Pb py 21 0.777456 1 Pb pz 17 0.728376 1 Pb py 18 -0.708784 1 Pb pz 35 -0.653516 1 Pb dxy 36 0.635934 1 Pb dxz 83 0.568547 2 Br py 84 -0.553251 2 Br pz 104 0.504222 2 Br dxy 105 -0.490656 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.704770D-03 MO Center= 4.0D-01, 3.3D-05, 3.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014235 1 Pb pz 20 0.986950 1 Pb py 18 -0.837568 1 Pb pz 17 -0.815034 1 Pb py 84 -0.596782 2 Br pz 83 -0.580729 2 Br py 36 0.514347 1 Pb dxz 35 0.500509 1 Pb dxy 105 -0.364469 2 Br dxz 104 -0.354664 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.890482D-02 MO Center= 2.6D-01, -8.1D-06, -8.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.346232 1 Pb s 65 -2.159422 2 Br s 37 -1.926330 1 Pb dyy 39 -1.918416 1 Pb dzz 5 -1.827571 1 Pb s 82 -0.801049 2 Br px 16 0.676989 1 Pb px 100 0.482740 2 Br dyy 102 0.482718 2 Br dzz 64 0.461877 2 Br s Vector 44 Occ=0.000000D+00 E= 4.995077D-02 MO Center= 1.7D+00, 5.0D-06, 5.1D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792497 2 Br dyy 108 -0.792520 2 Br dzz 37 -0.417468 1 Pb dyy 39 0.417494 1 Pb dzz 94 0.099144 2 Br dyy 96 -0.099147 2 Br dzz 53 0.086138 1 Pb fxyy 55 -0.086138 1 Pb fxzz 88 -0.081667 2 Br dyy 90 0.081668 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.150589D-02 MO Center= 1.5D+00, 5.3D-06, 5.5D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.534289 2 Br dyz 38 -0.885899 1 Pb dyz 65 0.542069 2 Br s 6 -0.424357 1 Pb s 66 0.319883 2 Br s 106 -0.229829 2 Br dyy 37 0.213026 1 Pb dyy 95 0.191821 2 Br dyz 39 0.188805 1 Pb dzz 108 -0.187874 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.210862D-02 MO Center= 1.5D+00, -7.6D-05, -7.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.201053 1 Pb s 66 2.095328 2 Br s 65 1.876637 2 Br s 103 -1.773239 2 Br dxx 34 -1.584146 1 Pb dxx 5 -1.347484 1 Pb s 16 1.242635 1 Pb px 19 -1.098136 1 Pb px 37 -0.980546 1 Pb dyy 39 -0.978213 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.136101D-01 MO Center= 8.4D-01, -4.4D-04, -4.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.402542 1 Pb dxz 35 1.364796 1 Pb dxy 105 1.349154 2 Br dxz 104 1.312845 2 Br dxy 84 -0.471256 2 Br pz 83 -0.458573 2 Br py 21 0.440298 1 Pb pz 20 0.428448 1 Pb py 30 -0.275987 1 Pb dxz 29 -0.268559 1 Pb dxy Vector 48 Occ=0.000000D+00 E= 1.137478D-01 MO Center= 1.1D+00, 3.8D-04, 3.9D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.680832 1 Pb s 66 5.581008 2 Br s 5 -3.645110 1 Pb s 65 3.297660 2 Br s 37 -2.911791 1 Pb dyy 39 -2.909369 1 Pb dzz 34 -2.697983 1 Pb dxx 106 -2.468048 2 Br dyy 108 -2.469643 2 Br dzz 103 -1.595761 2 Br dxx Vector 49 Occ=0.000000D+00 E= 1.198962D-01 MO Center= 7.6D-01, -4.6D-06, -4.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.372202 1 Pb dxy 36 -1.335272 1 Pb dxz 104 1.293961 2 Br dxy 105 -1.259137 2 Br dxz 83 -0.503375 2 Br py 20 0.490831 1 Pb py 84 0.489828 2 Br pz 21 -0.477623 1 Pb pz 74 0.328198 2 Br py 75 -0.319365 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.431877D-01 MO Center= 1.4D+00, 5.4D-05, 5.6D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.139226 1 Pb s 34 -4.176996 1 Pb dxx 5 -3.799696 1 Pb s 37 -2.586424 1 Pb dyy 39 -2.584604 1 Pb dzz 65 -2.042742 2 Br s 103 1.892578 2 Br dxx 73 1.670535 2 Br px 66 -1.338186 2 Br s 82 -1.193501 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815636D-01 MO Center= 1.9D+00, 2.3D-06, 2.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879500 2 Br py 81 -2.801900 2 Br pz 74 2.259302 2 Br py 75 -2.198414 2 Br pz 125 -1.577065 2 Br fyyy 127 -1.575022 2 Br fyzz 126 1.532405 2 Br fyyz 128 1.534621 2 Br fzzz 120 -1.514721 2 Br fxxy 121 1.473900 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.824449D-01 MO Center= 2.0D+00, 4.5D-05, 4.6D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.911374 2 Br pz 80 2.832919 2 Br py 75 2.305043 2 Br pz 74 2.242929 2 Br py 126 -1.602315 2 Br fyyz 128 -1.599992 2 Br fzzz 125 -1.556811 2 Br fyyy 127 -1.559333 2 Br fyzz 121 -1.538893 2 Br fxxz 120 -1.497423 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723981D-01 MO Center= 2.3D-01, -1.2D-05, -1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.212974 1 Pb s 79 -5.763647 2 Br px 34 -4.829176 1 Pb dxx 5 -4.160125 1 Pb s 37 -2.687120 1 Pb dyy 39 -2.686004 1 Pb dzz 73 -2.686848 2 Br px 103 2.391318 2 Br dxx 119 2.348721 2 Br fxxx 122 2.280329 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.173981D-01 MO Center= -1.1D+00, -2.2D-06, -2.2D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.376903 1 Pb pz 17 3.286042 1 Pb py 52 -1.751753 1 Pb fxxz 51 -1.704619 1 Pb fxxy 59 -1.575946 1 Pb fzzz 56 -1.537030 1 Pb fyyy 57 -1.451682 1 Pb fyyz 58 -1.402158 1 Pb fyzz 21 -1.219234 1 Pb pz 20 -1.186429 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.224847D-01 MO Center= -2.7D-01, 6.7D-06, 6.9D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.152898 1 Pb px 79 3.352661 2 Br px 6 -3.249795 1 Pb s 65 -3.203132 2 Br s 34 2.858249 1 Pb dxx 50 -2.018849 1 Pb fxxx 5 1.932330 1 Pb s 53 -1.164465 1 Pb fxyy 55 -1.167332 1 Pb fxzz 122 -1.024170 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.489695D-01 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.268989 1 Pb py 18 -3.181029 1 Pb pz 51 -1.686707 1 Pb fxxy 52 1.641323 1 Pb fxxz 58 -1.564750 1 Pb fyzz 57 1.536907 1 Pb fyyz 56 -1.395461 1 Pb fyyy 59 1.353160 1 Pb fzzz 20 -1.109352 1 Pb py 21 1.079502 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.213072D-01 MO Center= 6.0D-01, 1.3D-06, 1.4D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.318345 2 Br fxxy 121 -1.282858 2 Br fxxz 51 1.091613 1 Pb fxxy 52 -1.062229 1 Pb fxxz 104 0.941787 2 Br dxy 105 -0.916437 2 Br dxz 74 -0.830441 2 Br py 75 0.808086 2 Br pz 98 -0.767336 2 Br dxy 99 0.746682 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.298044D-01 MO Center= 8.6D-01, 6.3D-05, 6.5D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.307866 2 Br fxxz 120 1.272661 2 Br fxxy 105 1.070077 2 Br dxz 104 1.041272 2 Br dxy 52 0.990882 1 Pb fxxz 51 0.964211 1 Pb fxxy 99 -0.953691 2 Br dxz 98 -0.928019 2 Br dxy 75 -0.825805 2 Br pz 74 -0.803578 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386336D-01 MO Center= 1.4D-01, -2.7D-05, -2.8D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.893785 1 Pb px 54 2.526696 1 Pb fxyz 79 1.618640 2 Br px 103 -1.295551 2 Br dxx 53 -1.133407 1 Pb fxyy 65 -1.089316 2 Br s 55 -1.064416 1 Pb fxzz 34 0.950836 1 Pb dxx 101 -0.900954 2 Br dyz 123 -0.823295 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.438028D-01 MO Center= 4.6D-03, -2.8D-06, -2.8D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.428115 1 Pb fxyy 55 -1.428157 1 Pb fxzz 100 -0.602905 2 Br dyy 102 0.602909 2 Br dzz 122 -0.478288 2 Br fxyy 124 0.478277 2 Br fxzz 106 0.396118 2 Br dyy 108 -0.396103 2 Br dzz 43 0.217881 1 Pb fxyy 45 -0.217887 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.544731D-01 MO Center= 8.6D-01, -2.1D-05, -2.2D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.959434 1 Pb px 6 3.085555 1 Pb s 79 2.025740 2 Br px 103 -1.822631 2 Br dxx 55 -1.524152 1 Pb fxzz 53 -1.488925 1 Pb fxyy 65 -1.304353 2 Br s 54 -1.291603 1 Pb fxyz 5 -1.270826 1 Pb s 97 1.239614 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730277D-01 MO Center= -8.1D-01, -2.9D-06, -3.0D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.474315 1 Pb fyyz 58 -1.349735 1 Pb fyzz 59 -0.586022 1 Pb fzzz 56 0.547169 1 Pb fyyy 98 0.473303 2 Br dxy 99 -0.460305 2 Br dxz 104 -0.419351 2 Br dxy 105 0.407837 2 Br dxz 47 0.226842 1 Pb fyyz 48 -0.207146 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731159D-01 MO Center= -8.9D-01, -2.1D-06, -2.2D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.629575 1 Pb fyzz 57 1.506834 1 Pb fyyz 56 -0.462885 1 Pb fyyy 59 -0.419685 1 Pb fzzz 99 0.384020 2 Br dxz 98 0.373366 2 Br dxy 105 -0.336433 2 Br dxz 104 -0.327096 2 Br dxy 48 0.260578 1 Pb fyzz 47 0.241428 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.799892D-01 MO Center= 1.4D+00, 5.2D-06, 5.3D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.985097 2 Br dyy 102 -0.985083 2 Br dzz 53 0.886739 1 Pb fxyy 55 -0.886910 1 Pb fxzz 106 -0.824405 2 Br dyy 108 0.824514 2 Br dzz 122 -0.489993 2 Br fxyy 124 0.490001 2 Br fxzz 43 0.138210 1 Pb fxyy 45 -0.138239 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.805346D-01 MO Center= 1.4D+00, 1.9D-06, 1.9D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.933510 2 Br dyz 54 1.794688 1 Pb fxyz 107 -1.621531 2 Br dyz 123 -0.991246 2 Br fxyz 6 -0.546496 1 Pb s 16 -0.449107 1 Pb px 65 0.292693 2 Br s 44 0.278492 1 Pb fxyz 89 -0.264321 2 Br dyz 97 -0.253808 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.877091D-01 MO Center= 1.3D+00, -2.0D-06, -2.0D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.450471 2 Br dxy 99 -1.411432 2 Br dxz 104 -1.194930 2 Br dxy 105 1.162768 2 Br dxz 56 -0.487060 1 Pb fyyy 59 0.488199 1 Pb fzzz 51 0.446418 1 Pb fxxy 74 -0.447491 2 Br py 52 -0.434403 1 Pb fxxz 75 0.435448 2 Br pz Vector 67 Occ=0.000000D+00 E= 4.934480D-01 MO Center= 1.2D+00, 1.6D-06, 1.7D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.368553 2 Br dxz 98 1.331719 2 Br dxy 105 -1.109267 2 Br dxz 104 -1.079411 2 Br dxy 58 -0.709259 1 Pb fyzz 57 -0.694736 1 Pb fyyz 121 0.597636 2 Br fxxz 120 0.581549 2 Br fxxy 52 0.567735 1 Pb fxxz 51 0.552454 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.956496D-01 MO Center= 1.3D+00, -2.7D-05, -2.7D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.437955 2 Br s 73 3.948278 2 Br px 6 2.879350 1 Pb s 97 -2.642257 2 Br dxx 119 -2.351019 2 Br fxxx 70 2.072677 2 Br px 64 -2.031775 2 Br s 66 2.019535 2 Br s 79 1.828394 2 Br px 106 -1.770156 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.011463 0.000000 0.000000 -0.000101 0.000001 0.000001 2 Br 3.955174 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 436.3 date: Fri May 13 12:15:05 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633532988 One electron energy = -4163.593955763874 Coulomb energy = 1374.692763116694 Exchange-Corr. energy = -107.041834107568 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782297 Total iterative time = 10.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, -3.4D-07, -4.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680473 2 Br dyz 95 0.128942 2 Br dyz 90 0.026213 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, 5.3D-03, 2.2D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408889 1 Pb dyy 27 -0.388367 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, 5.3D-03, 9.9D-07, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130072 1 Pb dxy 24 -1.099655 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, 5.3D-03, -2.7D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120416 1 Pb dxz 23 1.090214 1 Pb dxy 30 0.197929 1 Pb dxz 29 0.192594 1 Pb dxy 25 -0.026001 1 Pb dyy 27 0.025061 1 Pb dzz Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, 5.3D-03, 2.3D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782042 1 Pb dyy 27 -0.782073 1 Pb dzz 31 0.136657 1 Pb dyy 33 -0.136663 1 Pb dzz 26 0.042668 1 Pb dyz 23 0.036256 1 Pb dxy 24 0.035955 1 Pb dxz Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, 5.3D-03, 9.2D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242287 1 Pb dzz 32 0.240194 1 Pb dyz 25 0.204753 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, 1.1D-04, 4.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, 5.0D-03, -1.0D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027516 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337425 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158993 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, 6.2D-04, 3.9D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093896 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, 1.2D-04, -1.9D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304389 2 Br pz 74 0.296216 2 Br py 78 0.254073 2 Br pz 77 0.247251 2 Br py 81 0.160711 2 Br pz 80 0.156396 2 Br py 121 0.077470 2 Br fxxz 120 0.075389 2 Br fxxy 72 -0.069968 2 Br pz 71 -0.068090 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, 9.9D-05, 1.2D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307752 2 Br py 75 -0.299489 2 Br pz 77 0.253228 2 Br py 78 -0.246428 2 Br pz 80 0.165836 2 Br py 81 -0.161382 2 Br pz 120 0.078236 2 Br fxxy 121 -0.076136 2 Br fxxz 71 -0.068619 2 Br py 72 0.066776 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, 5.2D-03, -1.4D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420462 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327820 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070486 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908321D-01 MO Center= -1.0D+00, 5.2D-03, 2.9D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074360 2 Br py 75 0.072362 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, 5.1D-03, 6.2D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243079 2 Br px 6 0.214785 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156595D-01 MO Center= -2.1D-01, 4.0D-03, 6.9D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665451 2 Br s 6 2.477141 1 Pb s 5 -1.604977 1 Pb s 19 -1.051940 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831480 2 Br dyy 108 -0.832209 2 Br dzz 82 -0.804793 2 Br px 65 0.789353 2 Br s 37 -0.741426 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970509D-02 MO Center= 2.1D+00, 1.5D-03, -2.9D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546251 1 Pb s 82 -1.141859 2 Br px 19 -1.012838 1 Pb px 5 -0.923021 1 Pb s 66 -0.850395 2 Br s 16 0.723912 1 Pb px 34 -0.659075 1 Pb dxx 37 -0.461412 1 Pb dyy 39 -0.462078 1 Pb dzz 103 0.428134 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224840D-02 MO Center= 1.6D+00, -5.6D-05, 8.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882160 2 Br py 84 -0.859098 2 Br pz 80 -0.639045 2 Br py 81 0.622360 2 Br pz 17 -0.533013 1 Pb py 18 0.518999 1 Pb pz 74 -0.516411 2 Br py 75 0.502975 2 Br pz 20 0.314845 1 Pb py 21 -0.306544 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731391D-02 MO Center= 2.0D+00, -5.9D-04, -7.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978797 2 Br pz 83 0.953139 2 Br py 81 -0.672232 2 Br pz 80 -0.654585 2 Br py 75 -0.578733 2 Br pz 74 -0.563498 2 Br py 18 -0.295670 1 Pb pz 17 -0.287971 1 Pb py 126 0.286954 2 Br fyyz 128 0.288141 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767877D-02 MO Center= -1.3D-01, 3.9D-03, -1.7D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505855 1 Pb px 16 -1.135917 1 Pb px 79 0.915285 2 Br px 82 -0.795413 2 Br px 65 0.732865 2 Br s 73 0.538566 2 Br px 103 -0.510776 2 Br dxx 6 -0.454367 1 Pb s 122 -0.398773 2 Br fxyy 124 -0.398845 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659281D-02 MO Center= -1.0D+00, 5.0D-03, 2.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239770 1 Pb py 21 -1.206701 1 Pb pz 17 -1.113986 1 Pb py 18 1.084277 1 Pb pz 83 -0.558866 2 Br py 84 0.544010 2 Br pz 35 -0.376778 1 Pb dxy 36 0.366703 1 Pb dxz 104 0.293134 2 Br dxy 105 -0.285303 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220613D-02 MO Center= -1.3D+00, 6.0D-03, 2.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164576 1 Pb pz 20 1.133464 1 Pb py 18 -1.060214 1 Pb pz 17 -1.031875 1 Pb py 36 -0.483871 1 Pb dxz 35 -0.470984 1 Pb dxy 105 0.351943 2 Br dxz 104 0.342565 2 Br dxy 84 -0.325533 2 Br pz 83 -0.316797 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239850D-02 MO Center= 1.0D+00, 1.6D-03, 1.2D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638535 1 Pb dxy 36 0.621893 1 Pb dxz 104 0.604290 2 Br dxy 17 0.598547 1 Pb py 105 -0.588512 2 Br dxz 18 -0.582991 1 Pb pz 20 -0.557526 1 Pb py 21 0.543081 1 Pb pz 83 0.421999 2 Br py 84 -0.411022 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134616D-02 MO Center= 8.9D-01, 1.6D-03, -1.2D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755529 1 Pb pz 18 0.738248 1 Pb pz 20 -0.735742 1 Pb py 17 0.718951 1 Pb py 36 -0.587308 1 Pb dxz 35 -0.572013 1 Pb dxy 105 0.543542 2 Br dxz 104 0.529415 2 Br dxy 84 0.460624 2 Br pz 83 0.448596 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598377D-05 MO Center= -6.0D-03, 3.7D-03, 5.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466059 1 Pb dyz 107 0.863345 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206447 1 Pb dxx 32 -0.173034 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149477 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390424D-04 MO Center= -5.1D-03, 3.7D-03, -5.8D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727635 1 Pb dyy 39 -0.727741 1 Pb dzz 106 0.432072 2 Br dyy 108 -0.432076 2 Br dzz 25 -0.179222 1 Pb dyy 27 0.179225 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075295 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880636D-02 MO Center= 5.8D-02, 3.4D-03, 7.5D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982941 1 Pb s 65 -2.193734 2 Br s 37 -1.789109 1 Pb dyy 39 -1.785734 1 Pb dzz 5 -1.436220 1 Pb s 106 0.797300 2 Br dyy 108 0.796671 2 Br dzz 100 0.574318 2 Br dyy 102 0.574393 2 Br dzz 82 -0.560555 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173833D-02 MO Center= 1.0D+00, 1.8D-03, -5.5D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379511 2 Br dyz 38 -1.204708 1 Pb dyz 26 0.260872 1 Pb dyz 66 0.209883 2 Br s 95 0.181516 2 Br dyz 54 0.154739 1 Pb fxyz 89 -0.151083 2 Br dyz 79 0.128430 2 Br px 32 0.127467 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182315D-02 MO Center= 9.9D-01, 1.8D-03, 1.8D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689690 2 Br dyy 108 -0.689577 2 Br dzz 37 -0.598669 1 Pb dyy 39 0.598929 1 Pb dzz 25 0.136590 1 Pb dyy 27 -0.136603 1 Pb dzz 94 0.090790 2 Br dyy 96 -0.090783 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079339 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953029D-02 MO Center= 6.1D-01, 2.6D-03, 1.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113301 1 Pb s 34 -2.087864 1 Pb dxx 5 -1.642355 1 Pb s 37 -1.257726 1 Pb dyy 39 -1.258026 1 Pb dzz 16 1.162754 1 Pb px 66 1.154991 2 Br s 19 -1.113913 1 Pb px 103 -1.033029 2 Br dxx 65 0.852981 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090737D-01 MO Center= 9.2D-01, 1.9D-03, 1.8D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.283970 1 Pb s 66 5.525125 2 Br s 5 -4.118040 1 Pb s 37 -3.367447 1 Pb dyy 39 -3.365880 1 Pb dzz 65 3.168482 2 Br s 34 -3.059827 1 Pb dxx 106 -2.371144 2 Br dyy 108 -2.372158 2 Br dzz 103 -1.730053 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347200D-01 MO Center= 4.8D-01, 2.7D-03, 9.5D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.386416 1 Pb dxy 36 -1.352341 1 Pb dxz 104 1.109747 2 Br dxy 105 -1.082558 2 Br dxz 83 -0.504774 2 Br py 84 0.492500 2 Br pz 20 0.474280 1 Pb py 21 -0.462726 1 Pb pz 74 0.434457 2 Br py 75 -0.424070 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347992D-01 MO Center= 6.0D-01, 2.6D-03, 9.4D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.333895 1 Pb dxz 35 1.301355 1 Pb dxy 105 1.102800 2 Br dxz 104 1.075807 2 Br dxy 84 -0.539720 2 Br pz 75 0.531916 2 Br pz 83 -0.526415 2 Br py 74 0.518636 2 Br py 21 0.501207 1 Pb pz 20 0.488872 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579259D-01 MO Center= 2.2D+00, 9.0D-07, -9.4D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513692 1 Pb s 34 -3.023571 1 Pb dxx 65 -2.974522 2 Br s 5 -2.628911 1 Pb s 73 2.272088 2 Br px 79 1.897354 2 Br px 103 1.871374 2 Br dxx 37 -1.813533 1 Pb dyy 39 -1.813443 1 Pb dzz 66 -1.797892 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850192D-01 MO Center= 1.9D+00, 2.7D-04, 1.1D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879071 2 Br py 81 -2.802660 2 Br pz 74 2.304050 2 Br py 75 -2.242912 2 Br pz 125 -1.580883 2 Br fyyy 127 -1.576300 2 Br fyzz 120 -1.543547 2 Br fxxy 126 1.534086 2 Br fyyz 128 1.539057 2 Br fzzz 121 1.502587 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884419D-01 MO Center= 1.8D+00, 3.8D-04, -1.7D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849256 2 Br pz 80 2.773661 2 Br py 75 2.262680 2 Br pz 74 2.202635 2 Br py 126 -1.559761 2 Br fyyz 128 -1.555565 2 Br fzzz 121 -1.523354 2 Br fxxz 125 -1.514172 2 Br fyyy 127 -1.518728 2 Br fyzz 120 -1.482930 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827456D-01 MO Center= -4.4D-02, 3.7D-03, 1.6D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689416 1 Pb s 79 -5.439658 2 Br px 34 -5.096514 1 Pb dxx 5 -4.218086 1 Pb s 37 -2.800841 1 Pb dyy 39 -2.800940 1 Pb dzz 103 2.465478 2 Br dxx 73 -2.044309 2 Br px 122 1.968495 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, 3.5D-03, -3.1D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657104 2 Br s 79 2.131298 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595444 1 Pb dxx 6 -1.255799 1 Pb s 5 1.012674 1 Pb s 100 0.781089 2 Br dyy 102 0.780647 2 Br dzz 122 -0.773189 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, 5.2D-03, -4.3D-05, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109136 1 Pb pz 17 3.022991 1 Pb py 52 -1.588736 1 Pb fxxz 51 -1.544647 1 Pb fxxy 57 -1.259243 1 Pb fyyz 59 -1.238120 1 Pb fzzz 58 -1.226119 1 Pb fyzz 56 -1.203147 1 Pb fyyy 21 -1.012046 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, 5.3D-03, -1.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122904 1 Pb py 18 -3.036431 1 Pb pz 51 -1.653206 1 Pb fxxy 52 1.607501 1 Pb fxxz 58 -1.333348 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288826 1 Pb fyyy 59 1.251945 1 Pb fzzz 20 -0.998233 1 Pb py 21 0.970568 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207364D-01 MO Center= 6.9D-01, 2.3D-03, 4.0D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248084 2 Br fxxy 121 -1.214527 2 Br fxxz 51 1.038947 1 Pb fxxy 104 1.017090 2 Br dxy 52 -1.010996 1 Pb fxxz 105 -0.989737 2 Br dxz 98 -0.760429 2 Br dxy 99 0.739975 2 Br dxz 74 -0.689278 2 Br py 75 0.670746 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, 3.9D-03, -1.8D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071618 1 Pb fxyz 123 -0.959553 2 Br fxyz 101 -0.948359 2 Br dyz 107 0.582767 2 Br dyz 44 0.480258 1 Pb fxyz 113 0.201436 2 Br fxyz 6 -0.190093 1 Pb s 16 -0.161703 1 Pb px 89 0.153749 2 Br dyz 79 -0.142431 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298106D-01 MO Center= 7.8D-01, 2.3D-03, 1.7D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207715 2 Br fxxz 120 1.175228 2 Br fxxy 105 1.063819 2 Br dxz 104 1.035179 2 Br dxy 52 1.007076 1 Pb fxxz 51 0.979945 1 Pb fxxy 99 -0.820486 2 Br dxz 98 -0.798391 2 Br dxy 75 -0.587972 2 Br pz 74 -0.572149 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, 3.8D-03, -8.4D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477726 1 Pb fxyy 55 -1.477827 1 Pb fxzz 100 -0.543179 2 Br dyy 102 0.543181 2 Br dzz 122 -0.473488 2 Br fxyy 124 0.473483 2 Br fxzz 106 0.349571 2 Br dyy 108 -0.349536 2 Br dzz 43 0.235085 1 Pb fxyy 45 -0.235101 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, 5.2D-03, -2.7D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625525 1 Pb fyyz 58 -1.499541 1 Pb fyzz 59 -0.518167 1 Pb fzzz 56 0.475546 1 Pb fyyy 47 0.267090 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084290 2 Br fyyz 49 -0.081930 1 Pb fzzz 127 -0.077433 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, 1.3D-03, 1.5D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699828 2 Br px 103 -2.543211 2 Br dxx 65 -2.326771 2 Br s 34 1.631223 1 Pb dxx 97 1.615428 2 Br dxx 53 -1.596853 1 Pb fxyy 55 -1.597249 1 Pb fxzz 50 -1.293822 1 Pb fxxx 6 1.223588 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, 5.1D-03, 9.7D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512007 1 Pb fyzz 57 1.387629 1 Pb fyyz 56 -0.572481 1 Pb fyyy 59 -0.532911 1 Pb fzzz 99 0.375301 2 Br dxz 98 0.365149 2 Br dxy 105 -0.363074 2 Br dxz 104 -0.353253 2 Br dxy 48 0.249760 1 Pb fyzz 47 0.228809 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713191D-01 MO Center= 1.7D+00, 7.5D-04, -7.3D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090367 2 Br dyz 107 -1.752784 2 Br dyz 54 1.435446 1 Pb fxyz 123 -0.781105 2 Br fxyz 6 -0.526386 1 Pb s 65 -0.466434 2 Br s 89 -0.291255 2 Br dyz 16 0.230998 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226457 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, 1.1D-03, -2.1D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012724 2 Br dyy 102 -1.012690 2 Br dzz 106 -0.856303 2 Br dyy 108 0.856349 2 Br dzz 53 0.811887 1 Pb fxyy 55 -0.811908 1 Pb fxzz 122 -0.434996 2 Br fxyy 124 0.435051 2 Br fxzz 88 -0.140460 2 Br dyy 90 0.140460 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767566D-01 MO Center= 1.5D+00, 1.0D-03, -8.4D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494248 2 Br dxy 99 -1.454122 2 Br dxz 104 -1.332250 2 Br dxy 105 1.296469 2 Br dxz 74 -0.558372 2 Br py 75 0.543375 2 Br pz 51 0.469022 1 Pb fxxy 52 -0.456454 1 Pb fxxz 120 0.436460 2 Br fxxy 121 -0.424742 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, 1.4D-03, 7.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411886 2 Br dxz 98 1.373961 2 Br dxy 105 -1.250905 2 Br dxz 104 -1.217308 2 Br dxy 75 -0.643285 2 Br pz 74 -0.626009 2 Br py 58 -0.599584 1 Pb fyzz 57 -0.584618 1 Pb fyyz 52 0.569144 1 Pb fxxz 51 0.553834 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, 1.9D-03, -1.5D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406317 2 Br s 6 6.724195 1 Pb s 73 3.542124 2 Br px 97 -2.638953 2 Br dxx 5 -2.586229 1 Pb s 16 2.529314 1 Pb px 79 2.505684 2 Br px 64 -2.348155 2 Br s 66 2.274948 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, -3.4D-07, -4.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681233 2 Br dyz 95 0.126646 2 Br dyz 90 0.029546 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, 5.3D-03, 1.1D-06, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406389 1 Pb dyy 27 -0.384931 1 Pb dzz 28 0.127951 1 Pb dxx 32 0.122796 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058949 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216232D+00 MO Center= -1.1D+00, 5.3D-03, 9.5D-07, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134096 1 Pb dxy 24 -1.103569 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, 5.3D-03, 2.0D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794471 1 Pb dyy 27 -0.794470 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043366 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, 5.3D-03, -2.7D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138889 1 Pb dxz 23 1.108232 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, 5.3D-03, 1.3D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244338 1 Pb dzz 25 0.206714 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046014 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, 1.1D-04, 5.5D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395640D-01 MO Center= -9.8D-01, 5.1D-03, 1.2D-05, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407751 1 Pb s 3 -0.716665 1 Pb s 5 0.490678 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, 9.6D-05, 1.9D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285139 2 Br py 75 -0.277460 2 Br pz 77 0.251374 2 Br py 78 -0.244604 2 Br pz 80 0.177669 2 Br py 81 -0.172884 2 Br pz 71 -0.077056 2 Br py 72 0.074980 2 Br pz 120 0.075347 2 Br fxxy 121 -0.073317 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, 8.0D-05, -1.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295715 2 Br pz 74 0.287750 2 Br py 78 0.249182 2 Br pz 77 0.242471 2 Br py 81 0.178841 2 Br pz 80 0.174024 2 Br py 72 -0.071732 2 Br pz 121 0.070186 2 Br fxxz 71 -0.069800 2 Br py 120 0.068296 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781603D-01 MO Center= 1.3D+00, 1.4D-03, 9.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315737 1 Pb px 76 -0.291412 2 Br px 6 -0.275463 1 Pb s 79 -0.216000 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148056 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912998D-01 MO Center= -1.0D+00, 5.2D-03, 1.6D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485423 1 Pb py 18 -0.472354 1 Pb pz 11 -0.287030 1 Pb py 12 0.279304 1 Pb pz 20 0.182698 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, 5.2D-03, -5.7D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647139 1 Pb pz 17 0.629718 1 Pb py 12 -0.268172 1 Pb pz 11 -0.260952 1 Pb py 21 0.199583 1 Pb pz 20 0.194209 1 Pb py 15 0.184633 1 Pb pz 14 0.179663 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, 4.6D-03, 9.9D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929351 1 Pb s 16 0.677510 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303237 2 Br px 65 -0.261988 2 Br s 34 -0.246840 1 Pb dxx 37 -0.206927 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199715 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, 3.2D-03, -2.7D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882252 1 Pb s 66 -3.046595 2 Br s 5 -1.123650 1 Pb s 39 -1.099426 1 Pb dzz 37 -1.090557 1 Pb dyy 82 0.806824 2 Br px 34 -0.796621 1 Pb dxx 106 0.734263 2 Br dyy 108 0.733606 2 Br dzz 103 0.594925 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770559D-02 MO Center= 3.1D+00, -2.5D-03, 1.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759553 1 Pb s 66 1.462676 2 Br s 82 0.923793 2 Br px 5 -0.707404 1 Pb s 73 -0.671461 2 Br px 79 -0.638734 2 Br px 39 -0.631190 1 Pb dzz 37 -0.622727 1 Pb dyy 119 0.329532 2 Br fxxx 38 -0.310138 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303928D-02 MO Center= 1.7D+00, 1.4D-03, -9.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.919261 2 Br py 84 -0.896336 2 Br pz 80 -0.638908 2 Br py 81 0.622867 2 Br pz 74 -0.500734 2 Br py 75 0.488008 2 Br pz 17 -0.328523 1 Pb py 18 0.320014 1 Pb pz 125 0.255639 2 Br fyyy 127 0.256051 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288604D-02 MO Center= 1.6D+00, 1.1D-03, 2.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.917714 2 Br pz 83 0.894827 2 Br py 81 -0.581641 2 Br pz 80 -0.567244 2 Br py 36 0.454849 1 Pb dxz 35 0.443094 1 Pb dxy 75 -0.377376 2 Br pz 74 -0.368204 2 Br py 126 0.200415 2 Br fyyz 128 0.201261 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504788D-02 MO Center= -1.7D+00, 6.8D-03, -6.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674327 1 Pb px 16 -0.892721 1 Pb px 103 -0.675656 2 Br dxx 79 0.606848 2 Br px 6 0.595880 1 Pb s 10 0.252893 1 Pb px 73 0.253163 2 Br px 66 0.239638 2 Br s 122 -0.237918 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683930D-02 MO Center= -1.3D+00, 5.8D-03, 3.4D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018604 1 Pb py 21 -0.991204 1 Pb pz 17 -0.821092 1 Pb py 18 0.799005 1 Pb pz 35 -0.621885 1 Pb dxy 36 0.605165 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334797 2 Br dxz 83 -0.267961 2 Br py 84 0.260750 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910103D-02 MO Center= -7.4D-01, 6.6D-03, -1.5D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793359 1 Pb dxz 35 0.772000 1 Pb dxy 21 -0.680995 1 Pb pz 20 -0.662673 1 Pb py 18 0.508758 1 Pb pz 17 0.495071 1 Pb py 105 -0.413987 2 Br dxz 104 -0.402850 2 Br dxy 81 0.266668 2 Br pz 80 0.259495 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805280D-02 MO Center= -6.9D-01, 2.7D-03, 1.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925863 1 Pb dyy 39 -0.925818 1 Pb dzz 106 0.236095 2 Br dyy 108 -0.236085 2 Br dzz 31 -0.201015 1 Pb dyy 33 0.201019 1 Pb dzz 25 -0.145015 1 Pb dyy 27 0.145018 1 Pb dzz 38 0.050586 1 Pb dyz 122 -0.035260 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572091D-02 MO Center= -3.8D-01, 3.7D-03, -8.4D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726854 1 Pb dyz 6 -1.283062 1 Pb s 5 0.831255 1 Pb s 66 -0.692279 2 Br s 39 0.603682 1 Pb dzz 82 0.576798 2 Br px 37 0.556464 1 Pb dyy 107 0.454404 2 Br dyz 32 -0.365960 1 Pb dyz 34 0.344866 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265508D-02 MO Center= 9.0D-01, 1.9D-03, 3.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800195 1 Pb py 21 0.778654 1 Pb pz 17 0.730413 1 Pb py 18 -0.710753 1 Pb pz 35 -0.653348 1 Pb dxy 36 0.635765 1 Pb dxz 83 0.566657 2 Br py 84 -0.551402 2 Br pz 104 0.504654 2 Br dxy 105 -0.491073 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603897D-03 MO Center= 4.0D-01, 2.9D-03, -1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014982 1 Pb pz 20 0.987660 1 Pb py 18 -0.838760 1 Pb pz 17 -0.816179 1 Pb py 84 -0.595432 2 Br pz 83 -0.579405 2 Br py 36 0.515114 1 Pb dxz 35 0.501245 1 Pb dxy 105 -0.364972 2 Br dxz 104 -0.355145 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904412D-02 MO Center= 2.7D-01, 3.1D-03, 4.1D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364317 1 Pb s 65 -2.166013 2 Br s 37 -1.930686 1 Pb dyy 39 -1.922911 1 Pb dzz 5 -1.834212 1 Pb s 82 -0.799134 2 Br px 16 0.685385 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463061 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985210D-02 MO Center= 1.7D+00, 6.3D-04, 7.4D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792104 2 Br dyy 108 -0.792120 2 Br dzz 37 -0.419808 1 Pb dyy 39 0.419837 1 Pb dzz 94 0.099087 2 Br dyy 96 -0.099090 2 Br dzz 53 0.086430 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143033D-02 MO Center= 1.5D+00, 8.9D-04, -4.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532554 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549461 2 Br s 6 -0.435421 1 Pb s 66 0.321236 2 Br s 106 -0.231956 2 Br dyy 37 0.217157 1 Pb dyy 39 0.192808 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190055 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238654D-02 MO Center= 1.5D+00, 2.0D-03, -1.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173858 1 Pb s 66 2.088424 2 Br s 65 1.883686 2 Br s 103 -1.779150 2 Br dxx 34 -1.572037 1 Pb dxx 5 -1.334359 1 Pb s 16 1.247608 1 Pb px 19 -1.095871 1 Pb px 37 -0.969960 1 Pb dyy 39 -0.967657 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135701D-01 MO Center= 1.1D+00, 1.7D-03, -7.7D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687335 1 Pb s 66 5.584712 2 Br s 5 -3.648443 1 Pb s 65 3.293749 2 Br s 37 -2.915243 1 Pb dyy 39 -2.912811 1 Pb dzz 34 -2.700668 1 Pb dxx 106 -2.466789 2 Br dyy 108 -2.468400 2 Br dzz 103 -1.598278 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137573D-01 MO Center= 8.5D-01, 2.7D-03, 5.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405926 1 Pb dxz 35 1.368120 1 Pb dxy 105 1.350916 2 Br dxz 104 1.314582 2 Br dxy 84 -0.473850 2 Br pz 83 -0.461106 2 Br py 21 0.441048 1 Pb pz 20 0.429191 1 Pb py 30 -0.276701 1 Pb dxz 29 -0.269259 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200473D-01 MO Center= 7.6D-01, 2.8D-03, -4.9D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374959 1 Pb dxy 36 -1.337987 1 Pb dxz 104 1.295429 2 Br dxy 105 -1.260607 2 Br dxz 83 -0.506262 2 Br py 20 0.491859 1 Pb py 84 0.492652 2 Br pz 21 -0.478630 1 Pb pz 74 0.332822 2 Br py 75 -0.323875 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432831D-01 MO Center= 1.4D+00, 2.2D-04, 9.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142488 1 Pb s 34 -4.186142 1 Pb dxx 5 -3.801686 1 Pb s 37 -2.587690 1 Pb dyy 39 -2.585874 1 Pb dzz 65 -2.028175 2 Br s 103 1.889629 2 Br dxx 73 1.670257 2 Br px 66 -1.334008 2 Br s 82 -1.190321 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, -3.4D-05, 2.7D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879980 2 Br py 81 -2.802487 2 Br pz 74 2.258211 2 Br py 75 -2.197446 2 Br pz 125 -1.576666 2 Br fyyy 127 -1.574617 2 Br fyzz 126 1.532075 2 Br fyyz 128 1.534299 2 Br fzzz 120 -1.514392 2 Br fxxy 121 1.473642 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, -2.1D-04, -3.1D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912198 2 Br pz 80 2.833829 2 Br py 75 2.304224 2 Br pz 74 2.242219 2 Br py 126 -1.602145 2 Br fyyz 128 -1.599809 2 Br fzzz 125 -1.556692 2 Br fyyy 127 -1.559228 2 Br fyzz 121 -1.538712 2 Br fxxz 120 -1.497306 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723842D-01 MO Center= 2.3D-01, 3.2D-03, 2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.195008 1 Pb s 79 -5.768388 2 Br px 34 -4.828831 1 Pb dxx 5 -4.159334 1 Pb s 37 -2.688471 1 Pb dyy 39 -2.687341 1 Pb dzz 73 -2.681227 2 Br px 103 2.405452 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277002 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174657D-01 MO Center= -1.1D+00, 5.4D-03, 3.8D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377584 1 Pb pz 17 3.286752 1 Pb py 52 -1.752379 1 Pb fxxz 51 -1.705262 1 Pb fxxy 59 -1.575811 1 Pb fzzz 56 -1.536908 1 Pb fyyy 57 -1.451658 1 Pb fyyz 58 -1.402155 1 Pb fyzz 21 -1.219751 1 Pb pz 20 -1.186938 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, 3.8D-03, -9.1D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177973 1 Pb px 79 3.413622 2 Br px 6 -3.253133 1 Pb s 65 -3.223358 2 Br s 34 2.886450 1 Pb dxx 50 -2.014237 1 Pb fxxx 5 1.939948 1 Pb s 53 -1.164820 1 Pb fxyy 55 -1.167697 1 Pb fxzz 122 -1.041802 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490286D-01 MO Center= -1.1D+00, 5.3D-03, -2.1D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269561 1 Pb py 18 -3.181593 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.643008 1 Pb fxxz 58 -1.564100 1 Pb fyzz 57 1.536254 1 Pb fyyz 56 -1.395088 1 Pb fyyy 59 1.352806 1 Pb fzzz 20 -1.109822 1 Pb py 21 1.079962 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, 2.2D-03, 2.8D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314655 2 Br fxxy 121 -1.279252 2 Br fxxz 51 1.082072 1 Pb fxxy 52 -1.052935 1 Pb fxxz 104 0.952909 2 Br dxy 105 -0.927250 2 Br dxz 74 -0.827287 2 Br py 75 0.805003 2 Br pz 98 -0.778436 2 Br dxy 99 0.757472 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, 1.7D-03, -3.2D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303308 2 Br fxxz 120 1.268193 2 Br fxxy 105 1.078589 2 Br dxz 104 1.049522 2 Br dxy 52 0.982866 1 Pb fxxz 99 -0.961875 2 Br dxz 51 0.956377 1 Pb fxxy 98 -0.935957 2 Br dxy 75 -0.822815 2 Br pz 74 -0.800651 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, 3.4D-03, 1.4D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853771 1 Pb px 54 2.541373 1 Pb fxyz 79 1.593383 2 Br px 103 -1.275087 2 Br dxx 53 -1.115652 1 Pb fxyy 65 -1.094015 2 Br s 55 -1.046264 1 Pb fxzz 34 0.950532 1 Pb dxx 101 -0.910482 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, 3.5D-03, -3.1D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426654 1 Pb fxyy 55 -1.426710 1 Pb fxzz 100 -0.603045 2 Br dyy 102 0.603053 2 Br dzz 122 -0.481655 2 Br fxyy 124 0.481649 2 Br fxzz 106 0.396003 2 Br dyy 108 -0.395987 2 Br dzz 43 0.217639 1 Pb fxyy 45 -0.217648 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, 2.4D-03, -1.3D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004619 1 Pb px 6 3.090749 1 Pb s 79 2.042426 2 Br px 103 -1.839629 2 Br dxx 55 -1.537337 1 Pb fxzz 53 -1.503126 1 Pb fxyy 65 -1.348770 2 Br s 5 -1.268901 1 Pb s 54 -1.254749 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730656D-01 MO Center= -8.1D-01, 4.9D-03, 1.0D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475581 1 Pb fyyz 58 -1.351146 1 Pb fyzz 59 -0.586215 1 Pb fzzz 56 0.547391 1 Pb fyyy 98 0.468392 2 Br dxy 99 -0.455590 2 Br dxz 104 -0.414872 2 Br dxy 105 0.403537 2 Br dxz 47 0.226983 1 Pb fyyz 48 -0.207312 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731588D-01 MO Center= -8.9D-01, 5.0D-03, 9.2D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630708 1 Pb fyzz 57 1.508094 1 Pb fyyz 56 -0.463057 1 Pb fyyy 59 -0.419914 1 Pb fzzz 99 0.378534 2 Br dxz 98 0.368092 2 Br dxy 105 -0.331543 2 Br dxz 104 -0.322395 2 Br dxy 48 0.260776 1 Pb fyzz 47 0.241648 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796837D-01 MO Center= 1.4D+00, 1.1D-03, -1.1D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984945 2 Br dyy 102 -0.984938 2 Br dzz 53 0.885588 1 Pb fxyy 55 -0.885781 1 Pb fxzz 106 -0.824714 2 Br dyy 108 0.824822 2 Br dzz 122 -0.493270 2 Br fxyy 124 0.493271 2 Br fxzz 43 0.137832 1 Pb fxyy 45 -0.137864 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802385D-01 MO Center= 1.4D+00, 1.2D-03, -8.3D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931856 2 Br dyz 54 1.793343 1 Pb fxyz 107 -1.621116 2 Br dyz 123 -0.998297 2 Br fxyz 6 -0.552501 1 Pb s 16 -0.461745 1 Pb px 65 0.300698 2 Br s 44 0.277872 1 Pb fxyz 89 -0.263974 2 Br dyz 97 -0.258353 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, 1.3D-03, 5.8D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446801 2 Br dxy 99 -1.407905 2 Br dxz 104 -1.191104 2 Br dxy 105 1.159087 2 Br dxz 56 -0.487973 1 Pb fyyy 59 0.488962 1 Pb fzzz 74 -0.456971 2 Br py 51 0.453055 1 Pb fxxy 75 0.444689 2 Br pz 52 -0.440888 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938487D-01 MO Center= 1.2D+00, 1.5D-03, -2.1D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365031 2 Br dxz 98 1.328319 2 Br dxy 105 -1.106095 2 Br dxz 104 -1.076342 2 Br dxy 58 -0.706571 1 Pb fyzz 57 -0.692423 1 Pb fyyz 121 0.608320 2 Br fxxz 120 0.591952 2 Br fxxy 52 0.571585 1 Pb fxxz 51 0.556209 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963943D-01 MO Center= 1.3D+00, 1.7D-03, -1.2D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458590 2 Br s 73 3.955719 2 Br px 6 2.798824 1 Pb s 97 -2.640615 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038077 2 Br s 66 2.021810 2 Br s 79 1.834955 2 Br px 106 -1.772814 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.010000 0.000000 0.000002 -0.000008 0.000001 2 Br 3.955174 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 458.0 date: Fri May 13 12:15:26 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633556068 One electron energy = -4163.593955764219 Coulomb energy = 1374.692763093910 Exchange-Corr. energy = -107.041834107519 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782296 Total iterative time = 10.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, 4.0D-07, 1.0D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680472 2 Br dyz 95 0.128942 2 Br dyz 90 0.026218 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, -5.3D-03, -2.1D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408889 1 Pb dyy 27 -0.388366 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, -5.3D-03, -1.0D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130072 1 Pb dxy 24 -1.099655 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, -5.3D-03, 2.7D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120431 1 Pb dxz 23 1.090229 1 Pb dxy 30 0.197932 1 Pb dxz 29 0.192597 1 Pb dxy 25 0.025651 1 Pb dyy Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, -5.3D-03, -2.3D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782053 1 Pb dyy 27 -0.782084 1 Pb dzz 31 0.136659 1 Pb dyy 33 -0.136665 1 Pb dzz 26 0.042671 1 Pb dyz 23 -0.035767 1 Pb dxy 24 -0.035469 1 Pb dxz Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, -5.3D-03, -9.2D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242288 1 Pb dzz 32 0.240194 1 Pb dyz 25 0.204753 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, -1.1D-04, -6.7D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, -5.0D-03, 1.3D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027516 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337425 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158994 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, -6.2D-04, -4.5D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093897 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, -1.2D-04, 2.4D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304385 2 Br pz 74 0.296220 2 Br py 78 0.254070 2 Br pz 77 0.247254 2 Br py 81 0.160709 2 Br pz 80 0.156399 2 Br py 121 0.077468 2 Br fxxz 120 0.075390 2 Br fxxy 72 -0.069967 2 Br pz 71 -0.068091 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, -9.9D-05, -1.4D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307748 2 Br py 75 -0.299493 2 Br pz 77 0.253224 2 Br py 78 -0.246432 2 Br pz 80 0.165834 2 Br py 81 -0.161385 2 Br pz 120 0.078235 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068618 2 Br py 72 0.066777 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, -5.2D-03, 4.3D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420461 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327819 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070486 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908320D-01 MO Center= -1.0D+00, -5.2D-03, 1.4D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074359 2 Br py 75 0.072362 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, -5.1D-03, 2.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243079 2 Br px 6 0.214784 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156595D-01 MO Center= -2.1D-01, -4.0D-03, -8.1D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665451 2 Br s 6 2.477142 1 Pb s 5 -1.604977 1 Pb s 19 -1.051939 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831480 2 Br dyy 108 -0.832209 2 Br dzz 82 -0.804793 2 Br px 65 0.789353 2 Br s 37 -0.741426 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970511D-02 MO Center= 2.1D+00, -1.7D-03, 6.4D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546252 1 Pb s 82 -1.141860 2 Br px 19 -1.012838 1 Pb px 5 -0.923021 1 Pb s 66 -0.850393 2 Br s 16 0.723912 1 Pb px 34 -0.659075 1 Pb dxx 37 -0.461412 1 Pb dyy 39 -0.462079 1 Pb dzz 103 0.428134 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224841D-02 MO Center= 1.6D+00, 4.6D-05, -8.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882161 2 Br py 84 -0.859097 2 Br pz 80 -0.639045 2 Br py 81 0.622359 2 Br pz 17 -0.533013 1 Pb py 18 0.518998 1 Pb pz 74 -0.516411 2 Br py 75 0.502974 2 Br pz 20 0.314845 1 Pb py 21 -0.306543 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731394D-02 MO Center= 2.0D+00, 8.2D-04, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978798 2 Br pz 83 0.953138 2 Br py 81 -0.672232 2 Br pz 80 -0.654584 2 Br py 75 -0.578733 2 Br pz 74 -0.563497 2 Br py 18 -0.295670 1 Pb pz 17 -0.287971 1 Pb py 126 0.286954 2 Br fyyz 128 0.288141 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767876D-02 MO Center= -1.3D-01, -3.9D-03, 1.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505856 1 Pb px 16 -1.135918 1 Pb px 79 0.915285 2 Br px 82 -0.795412 2 Br px 65 0.732864 2 Br s 73 0.538565 2 Br px 103 -0.510776 2 Br dxx 6 -0.454370 1 Pb s 122 -0.398773 2 Br fxyy 124 -0.398845 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659279D-02 MO Center= -1.0D+00, -5.0D-03, -2.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239771 1 Pb py 21 -1.206701 1 Pb pz 17 -1.113987 1 Pb py 18 1.084278 1 Pb pz 83 -0.558866 2 Br py 84 0.544010 2 Br pz 35 -0.376778 1 Pb dxy 36 0.366702 1 Pb dxz 104 0.293134 2 Br dxy 105 -0.285302 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220610D-02 MO Center= -1.3D+00, -6.0D-03, -2.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164576 1 Pb pz 20 1.133463 1 Pb py 18 -1.060214 1 Pb pz 17 -1.031874 1 Pb py 36 -0.483871 1 Pb dxz 35 -0.470984 1 Pb dxy 105 0.351943 2 Br dxz 104 0.342566 2 Br dxy 84 -0.325533 2 Br pz 83 -0.316796 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239851D-02 MO Center= 1.0D+00, -1.6D-03, -1.0D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638537 1 Pb dxy 36 0.621890 1 Pb dxz 104 0.604293 2 Br dxy 17 0.598549 1 Pb py 105 -0.588510 2 Br dxz 18 -0.582987 1 Pb pz 20 -0.557529 1 Pb py 21 0.543077 1 Pb pz 83 0.422001 2 Br py 84 -0.411020 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134618D-02 MO Center= 8.9D-01, -1.6D-03, 2.0D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755532 1 Pb pz 18 0.738251 1 Pb pz 20 -0.735739 1 Pb py 17 0.718948 1 Pb py 36 -0.587310 1 Pb dxz 35 -0.572009 1 Pb dxy 105 0.543545 2 Br dxz 104 0.529412 2 Br dxy 84 0.460625 2 Br pz 83 0.448594 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598524D-05 MO Center= -6.0D-03, -3.7D-03, -9.4D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466058 1 Pb dyz 107 0.863346 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206447 1 Pb dxx 32 -0.173033 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149478 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390444D-04 MO Center= -5.1D-03, -3.7D-03, 4.0D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727634 1 Pb dyy 39 -0.727741 1 Pb dzz 106 0.432072 2 Br dyy 108 -0.432076 2 Br dzz 25 -0.179222 1 Pb dyy 27 0.179225 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075295 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880638D-02 MO Center= 5.8D-02, -3.4D-03, -6.4D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982946 1 Pb s 65 -2.193735 2 Br s 37 -1.789110 1 Pb dyy 39 -1.785735 1 Pb dzz 5 -1.436222 1 Pb s 106 0.797301 2 Br dyy 108 0.796672 2 Br dzz 100 0.574318 2 Br dyy 102 0.574393 2 Br dzz 82 -0.560555 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173832D-02 MO Center= 1.0D+00, -1.8D-03, 1.3D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379510 2 Br dyz 38 -1.204708 1 Pb dyz 26 0.260873 1 Pb dyz 66 0.209884 2 Br s 95 0.181516 2 Br dyz 54 0.154739 1 Pb fxyz 89 -0.151083 2 Br dyz 79 0.128430 2 Br px 32 0.127467 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182313D-02 MO Center= 9.9D-01, -1.8D-03, -1.3D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689690 2 Br dyy 108 -0.689577 2 Br dzz 37 -0.598669 1 Pb dyy 39 0.598929 1 Pb dzz 25 0.136590 1 Pb dyy 27 -0.136603 1 Pb dzz 94 0.090790 2 Br dyy 96 -0.090783 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079339 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953032D-02 MO Center= 6.1D-01, -2.6D-03, -1.3D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113292 1 Pb s 34 -2.087861 1 Pb dxx 5 -1.642351 1 Pb s 37 -1.257723 1 Pb dyy 39 -1.258023 1 Pb dzz 16 1.162754 1 Pb px 66 1.154989 2 Br s 19 -1.113912 1 Pb px 103 -1.033030 2 Br dxx 65 0.852981 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090737D-01 MO Center= 9.2D-01, -1.9D-03, -2.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.283971 1 Pb s 66 5.525126 2 Br s 5 -4.118041 1 Pb s 37 -3.367448 1 Pb dyy 39 -3.365881 1 Pb dzz 65 3.168482 2 Br s 34 -3.059827 1 Pb dxx 106 -2.371144 2 Br dyy 108 -2.372158 2 Br dzz 103 -1.730053 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347200D-01 MO Center= 4.8D-01, -2.7D-03, -1.1D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.386477 1 Pb dxy 36 -1.352278 1 Pb dxz 104 1.109798 2 Br dxy 105 -1.082506 2 Br dxz 83 -0.504799 2 Br py 84 0.492474 2 Br pz 20 0.474303 1 Pb py 21 -0.462702 1 Pb pz 74 0.434482 2 Br py 75 -0.424046 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347992D-01 MO Center= 6.0D-01, -2.6D-03, -1.1D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.333959 1 Pb dxz 35 1.301289 1 Pb dxy 105 1.102851 2 Br dxz 104 1.075755 2 Br dxy 84 -0.539743 2 Br pz 75 0.531937 2 Br pz 83 -0.526392 2 Br py 74 0.518615 2 Br py 21 0.501229 1 Pb pz 20 0.488850 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579260D-01 MO Center= 2.2D+00, -2.8D-05, 6.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513692 1 Pb s 34 -3.023571 1 Pb dxx 65 -2.974520 2 Br s 5 -2.628911 1 Pb s 73 2.272089 2 Br px 79 1.897355 2 Br px 103 1.871373 2 Br dxx 37 -1.813532 1 Pb dyy 39 -1.813443 1 Pb dzz 66 -1.797891 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850192D-01 MO Center= 1.9D+00, -2.7D-04, -1.1D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879073 2 Br py 81 -2.802658 2 Br pz 74 2.304052 2 Br py 75 -2.242910 2 Br pz 125 -1.580884 2 Br fyyy 127 -1.576301 2 Br fyzz 120 -1.543548 2 Br fxxy 126 1.534085 2 Br fyyz 128 1.539056 2 Br fzzz 121 1.502586 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884419D-01 MO Center= 1.8D+00, -3.5D-04, 2.0D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849258 2 Br pz 80 2.773659 2 Br py 75 2.262682 2 Br pz 74 2.202634 2 Br py 126 -1.559762 2 Br fyyz 128 -1.555566 2 Br fzzz 121 -1.523355 2 Br fxxz 125 -1.514170 2 Br fyyy 127 -1.518726 2 Br fyzz 120 -1.482929 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827456D-01 MO Center= -4.4D-02, -3.7D-03, -2.9D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689417 1 Pb s 79 -5.439658 2 Br px 34 -5.096515 1 Pb dxx 5 -4.218086 1 Pb s 37 -2.800842 1 Pb dyy 39 -2.800941 1 Pb dzz 103 2.465479 2 Br dxx 73 -2.044308 2 Br px 122 1.968495 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, -3.5D-03, 2.5D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657104 2 Br s 79 2.131298 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595445 1 Pb dxx 6 -1.255799 1 Pb s 5 1.012674 1 Pb s 100 0.781089 2 Br dyy 102 0.780647 2 Br dzz 122 -0.773189 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, -5.2D-03, 4.5D-05, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109136 1 Pb pz 17 3.022991 1 Pb py 52 -1.588737 1 Pb fxxz 51 -1.544646 1 Pb fxxy 57 -1.259243 1 Pb fyyz 59 -1.238120 1 Pb fzzz 58 -1.226119 1 Pb fyzz 56 -1.203147 1 Pb fyyy 21 -1.012046 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, -5.3D-03, 1.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122905 1 Pb py 18 -3.036430 1 Pb pz 51 -1.653206 1 Pb fxxy 52 1.607500 1 Pb fxxz 58 -1.333349 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288826 1 Pb fyyy 59 1.251945 1 Pb fzzz 20 -0.998234 1 Pb py 21 0.970568 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207364D-01 MO Center= 6.9D-01, -2.3D-03, -3.6D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248084 2 Br fxxy 121 -1.214527 2 Br fxxz 51 1.038946 1 Pb fxxy 104 1.017091 2 Br dxy 52 -1.010995 1 Pb fxxz 105 -0.989737 2 Br dxz 98 -0.760430 2 Br dxy 99 0.739975 2 Br dxz 74 -0.689278 2 Br py 75 0.670746 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, -3.9D-03, 1.9D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071601 1 Pb fxyz 123 -0.959545 2 Br fxyz 101 -0.948354 2 Br dyz 107 0.582765 2 Br dyz 44 0.480255 1 Pb fxyz 113 0.201434 2 Br fxyz 6 -0.190094 1 Pb s 16 -0.161702 1 Pb px 89 0.153748 2 Br dyz 79 -0.142429 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298107D-01 MO Center= 7.8D-01, -2.3D-03, -1.8D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207706 2 Br fxxz 120 1.175219 2 Br fxxy 105 1.063816 2 Br dxz 104 1.035172 2 Br dxy 52 1.007074 1 Pb fxxz 51 0.979938 1 Pb fxxy 99 -0.820485 2 Br dxz 98 -0.798387 2 Br dxy 75 -0.587967 2 Br pz 74 -0.572144 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, -3.8D-03, 3.1D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477726 1 Pb fxyy 55 -1.477826 1 Pb fxzz 100 -0.543179 2 Br dyy 102 0.543182 2 Br dzz 122 -0.473488 2 Br fxyy 124 0.473483 2 Br fxzz 106 0.349572 2 Br dyy 108 -0.349536 2 Br dzz 43 0.235085 1 Pb fxyy 45 -0.235101 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, -5.2D-03, 3.0D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625526 1 Pb fyyz 58 -1.499540 1 Pb fyzz 59 -0.518167 1 Pb fzzz 56 0.475545 1 Pb fyyy 47 0.267091 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084290 2 Br fyyz 49 -0.081930 1 Pb fzzz 127 -0.077433 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, -1.3D-03, 5.1D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699827 2 Br px 103 -2.543210 2 Br dxx 65 -2.326773 2 Br s 34 1.631222 1 Pb dxx 97 1.615428 2 Br dxx 53 -1.596853 1 Pb fxyy 55 -1.597249 1 Pb fxzz 50 -1.293822 1 Pb fxxx 6 1.223589 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, -5.1D-03, -1.1D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512007 1 Pb fyzz 57 1.387626 1 Pb fyyz 56 -0.572482 1 Pb fyyy 59 -0.532911 1 Pb fzzz 99 0.375302 2 Br dxz 98 0.365149 2 Br dxy 105 -0.363075 2 Br dxz 104 -0.353254 2 Br dxy 48 0.249760 1 Pb fyzz 47 0.228809 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713190D-01 MO Center= 1.7D+00, -7.4D-04, 7.5D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090364 2 Br dyz 107 -1.752782 2 Br dyz 54 1.435446 1 Pb fxyz 123 -0.781106 2 Br fxyz 6 -0.526388 1 Pb s 65 -0.466434 2 Br s 89 -0.291254 2 Br dyz 16 0.230999 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226458 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, -1.1D-03, 9.1D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012717 2 Br dyy 102 -1.012685 2 Br dzz 106 -0.856297 2 Br dyy 108 0.856345 2 Br dzz 53 0.811883 1 Pb fxyy 55 -0.811907 1 Pb fxzz 122 -0.434994 2 Br fxyy 124 0.435051 2 Br fxzz 88 -0.140459 2 Br dyy 90 0.140460 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767566D-01 MO Center= 1.5D+00, -1.0D-03, 8.8D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494240 2 Br dxy 99 -1.454114 2 Br dxz 104 -1.332243 2 Br dxy 105 1.296463 2 Br dxz 74 -0.558370 2 Br py 75 0.543372 2 Br pz 51 0.469019 1 Pb fxxy 52 -0.456452 1 Pb fxxz 120 0.436460 2 Br fxxy 121 -0.424740 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, -1.4D-03, -9.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411886 2 Br dxz 98 1.373959 2 Br dxy 105 -1.250905 2 Br dxz 104 -1.217307 2 Br dxy 75 -0.643286 2 Br pz 74 -0.626008 2 Br py 58 -0.599584 1 Pb fyzz 57 -0.584618 1 Pb fyyz 52 0.569145 1 Pb fxxz 51 0.553834 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, -1.9D-03, 1.6D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406319 2 Br s 6 6.724194 1 Pb s 73 3.542123 2 Br px 97 -2.638953 2 Br dxx 5 -2.586227 1 Pb s 16 2.529315 1 Pb px 79 2.505684 2 Br px 64 -2.348156 2 Br s 66 2.274949 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 4.0D-07, 1.1D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681233 2 Br dyz 95 0.126646 2 Br dyz 90 0.029551 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, -5.3D-03, -1.1D-06, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406389 1 Pb dyy 27 -0.384931 1 Pb dzz 28 0.127951 1 Pb dxx 32 0.122797 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058949 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216231D+00 MO Center= -1.1D+00, -5.3D-03, -8.7D-07, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134097 1 Pb dxy 24 -1.103569 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, -5.3D-03, -1.9D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794471 1 Pb dyy 27 -0.794470 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043367 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, -5.3D-03, 3.1D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138889 1 Pb dxz 23 1.108232 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, -5.3D-03, -1.2D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244338 1 Pb dzz 25 0.206714 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046014 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -1.1D-04, -6.5D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395639D-01 MO Center= -9.8D-01, -5.1D-03, -6.4D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407751 1 Pb s 3 -0.716665 1 Pb s 5 0.490678 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, -9.6D-05, -2.0D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285140 2 Br py 75 -0.277459 2 Br pz 77 0.251374 2 Br py 78 -0.244603 2 Br pz 80 0.177669 2 Br py 81 -0.172883 2 Br pz 71 -0.077056 2 Br py 72 0.074980 2 Br pz 120 0.075347 2 Br fxxy 121 -0.073317 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, -7.6D-05, 1.9D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295716 2 Br pz 74 0.287749 2 Br py 78 0.249183 2 Br pz 77 0.242470 2 Br py 81 0.178841 2 Br pz 80 0.174024 2 Br py 72 -0.071732 2 Br pz 121 0.070186 2 Br fxxz 71 -0.069800 2 Br py 120 0.068295 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781603D-01 MO Center= 1.3D+00, -1.4D-03, -7.7D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315736 1 Pb px 76 -0.291412 2 Br px 6 -0.275464 1 Pb s 79 -0.216001 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148055 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912998D-01 MO Center= -1.0D+00, -5.2D-03, -1.3D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485423 1 Pb py 18 -0.472354 1 Pb pz 11 -0.287031 1 Pb py 12 0.279304 1 Pb pz 20 0.182698 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, -5.2D-03, 7.5D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647140 1 Pb pz 17 0.629718 1 Pb py 12 -0.268172 1 Pb pz 11 -0.260952 1 Pb py 21 0.199583 1 Pb pz 20 0.194208 1 Pb py 15 0.184633 1 Pb pz 14 0.179663 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, -4.6D-03, -1.2D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929347 1 Pb s 16 0.677511 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303238 2 Br px 65 -0.261986 2 Br s 34 -0.246839 1 Pb dxx 37 -0.206926 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199715 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, -3.1D-03, 3.5D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882246 1 Pb s 66 -3.046596 2 Br s 5 -1.123647 1 Pb s 39 -1.099425 1 Pb dzz 37 -1.090555 1 Pb dyy 82 0.806824 2 Br px 34 -0.796619 1 Pb dxx 106 0.734262 2 Br dyy 108 0.733606 2 Br dzz 103 0.594923 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770484D-02 MO Center= 3.1D+00, 2.8D-03, -6.6D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759574 1 Pb s 66 1.462676 2 Br s 82 0.923784 2 Br px 5 -0.707412 1 Pb s 73 -0.671460 2 Br px 79 -0.638715 2 Br px 39 -0.631200 1 Pb dzz 37 -0.622737 1 Pb dyy 119 0.329530 2 Br fxxx 38 -0.310146 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303929D-02 MO Center= 1.7D+00, -1.4D-03, 9.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.919258 2 Br py 84 -0.896339 2 Br pz 80 -0.638906 2 Br py 81 0.622869 2 Br pz 74 -0.500733 2 Br py 75 0.488009 2 Br pz 17 -0.328522 1 Pb py 18 0.320014 1 Pb pz 125 0.255638 2 Br fyyy 127 0.256050 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288605D-02 MO Center= 1.6D+00, -1.4D-03, -6.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.917711 2 Br pz 83 0.894829 2 Br py 81 -0.581638 2 Br pz 80 -0.567245 2 Br py 36 0.454848 1 Pb dxz 35 0.443094 1 Pb dxy 75 -0.377374 2 Br pz 74 -0.368205 2 Br py 126 0.200414 2 Br fyyz 128 0.201260 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504781D-02 MO Center= -1.7D+00, -6.8D-03, 5.8D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674327 1 Pb px 16 -0.892721 1 Pb px 103 -0.675654 2 Br dxx 79 0.606849 2 Br px 6 0.595865 1 Pb s 10 0.252893 1 Pb px 73 0.253166 2 Br px 66 0.239628 2 Br s 122 -0.237918 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683931D-02 MO Center= -1.3D+00, -5.8D-03, -4.0D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018604 1 Pb py 21 -0.991203 1 Pb pz 17 -0.821092 1 Pb py 18 0.799004 1 Pb pz 35 -0.621886 1 Pb dxy 36 0.605165 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334797 2 Br dxz 83 -0.267960 2 Br py 84 0.260749 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910106D-02 MO Center= -7.4D-01, -6.6D-03, 1.5D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793357 1 Pb dxz 35 0.771999 1 Pb dxy 21 -0.680994 1 Pb pz 20 -0.662669 1 Pb py 18 0.508757 1 Pb pz 17 0.495067 1 Pb py 105 -0.413987 2 Br dxz 104 -0.402850 2 Br dxy 81 0.266668 2 Br pz 80 0.259495 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805279D-02 MO Center= -6.9D-01, -2.7D-03, -1.4D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925861 1 Pb dyy 39 -0.925822 1 Pb dzz 106 0.236094 2 Br dyy 108 -0.236085 2 Br dzz 31 -0.201015 1 Pb dyy 33 0.201019 1 Pb dzz 25 -0.145015 1 Pb dyy 27 0.145018 1 Pb dzz 38 0.050578 1 Pb dyz 122 -0.035260 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572080D-02 MO Center= -3.8D-01, -3.7D-03, 1.5D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726849 1 Pb dyz 6 -1.283041 1 Pb s 5 0.831245 1 Pb s 66 -0.692268 2 Br s 39 0.603672 1 Pb dzz 82 0.576800 2 Br px 37 0.556456 1 Pb dyy 107 0.454405 2 Br dyz 32 -0.365959 1 Pb dyz 34 0.344866 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265507D-02 MO Center= 9.0D-01, -1.9D-03, -4.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800197 1 Pb py 21 0.778653 1 Pb pz 17 0.730415 1 Pb py 18 -0.710753 1 Pb pz 35 -0.653348 1 Pb dxy 36 0.635764 1 Pb dxz 83 0.566657 2 Br py 84 -0.551401 2 Br pz 104 0.504655 2 Br dxy 105 -0.491072 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603893D-03 MO Center= 4.0D-01, -2.9D-03, 1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014983 1 Pb pz 20 0.987660 1 Pb py 18 -0.838762 1 Pb pz 17 -0.816179 1 Pb py 84 -0.595432 2 Br pz 83 -0.579404 2 Br py 36 0.515115 1 Pb dxz 35 0.501244 1 Pb dxy 105 -0.364973 2 Br dxz 104 -0.355144 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904439D-02 MO Center= 2.7D-01, -3.1D-03, -5.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364318 1 Pb s 65 -2.166020 2 Br s 37 -1.930686 1 Pb dyy 39 -1.922911 1 Pb dzz 5 -1.834213 1 Pb s 82 -0.799138 2 Br px 16 0.685382 1 Pb px 100 0.484057 2 Br dyy 102 0.484042 2 Br dzz 64 0.463064 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985207D-02 MO Center= 1.7D+00, -6.2D-04, 2.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792104 2 Br dyy 108 -0.792119 2 Br dzz 37 -0.419808 1 Pb dyy 39 0.419838 1 Pb dzz 94 0.099087 2 Br dyy 96 -0.099089 2 Br dzz 53 0.086430 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143030D-02 MO Center= 1.5D+00, -8.9D-04, 1.5D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532554 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549463 2 Br s 6 -0.435431 1 Pb s 66 0.321232 2 Br s 106 -0.231956 2 Br dyy 37 0.217161 1 Pb dyy 39 0.192812 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190055 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238649D-02 MO Center= 1.5D+00, -2.1D-03, -1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173829 1 Pb s 66 2.088419 2 Br s 65 1.883702 2 Br s 103 -1.779154 2 Br dxx 34 -1.572027 1 Pb dxx 5 -1.334347 1 Pb s 16 1.247611 1 Pb px 19 -1.095870 1 Pb px 37 -0.969949 1 Pb dyy 39 -0.967647 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135700D-01 MO Center= 1.1D+00, -2.2D-03, -4.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687266 1 Pb s 66 5.584689 2 Br s 5 -3.648414 1 Pb s 65 3.293728 2 Br s 37 -2.915214 1 Pb dyy 39 -2.912789 1 Pb dzz 34 -2.700649 1 Pb dxx 106 -2.466772 2 Br dyy 108 -2.468391 2 Br dzz 103 -1.598280 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137572D-01 MO Center= 8.5D-01, -2.3D-03, -1.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405918 1 Pb dxz 35 1.368115 1 Pb dxy 105 1.350908 2 Br dxz 104 1.314569 2 Br dxy 84 -0.473847 2 Br pz 83 -0.461098 2 Br py 21 0.441046 1 Pb pz 20 0.429193 1 Pb py 30 -0.276700 1 Pb dxz 29 -0.269259 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200473D-01 MO Center= 7.6D-01, -2.8D-03, 4.7D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374954 1 Pb dxy 36 -1.337992 1 Pb dxz 104 1.295425 2 Br dxy 105 -1.260611 2 Br dxz 83 -0.506261 2 Br py 20 0.491858 1 Pb py 84 0.492654 2 Br pz 21 -0.478632 1 Pb pz 74 0.332821 2 Br py 75 -0.323875 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432830D-01 MO Center= 1.4D+00, -1.3D-04, 2.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142470 1 Pb s 34 -4.186141 1 Pb dxx 5 -3.801680 1 Pb s 37 -2.587684 1 Pb dyy 39 -2.585869 1 Pb dzz 65 -2.028216 2 Br s 103 1.889641 2 Br dxx 73 1.670259 2 Br px 66 -1.334026 2 Br s 82 -1.190319 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, 3.7D-05, -2.6D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880006 2 Br py 81 -2.802461 2 Br pz 74 2.258232 2 Br py 75 -2.197425 2 Br pz 125 -1.576680 2 Br fyyy 127 -1.574631 2 Br fyzz 126 1.532061 2 Br fyyz 128 1.534284 2 Br fzzz 120 -1.514406 2 Br fxxy 121 1.473628 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, 2.9D-04, 3.9D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912224 2 Br pz 80 2.833802 2 Br py 75 2.304244 2 Br pz 74 2.242198 2 Br py 126 -1.602159 2 Br fyyz 128 -1.599823 2 Br fzzz 125 -1.556678 2 Br fyyy 127 -1.559214 2 Br fyzz 121 -1.538726 2 Br fxxz 120 -1.497292 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723843D-01 MO Center= 2.3D-01, -3.3D-03, -4.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194987 1 Pb s 79 -5.768382 2 Br px 34 -4.828819 1 Pb dxx 5 -4.159326 1 Pb s 37 -2.688465 1 Pb dyy 39 -2.687335 1 Pb dzz 73 -2.681230 2 Br px 103 2.405441 2 Br dxx 119 2.345047 2 Br fxxx 122 2.277000 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174656D-01 MO Center= -1.1D+00, -5.4D-03, -4.2D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377571 1 Pb pz 17 3.286746 1 Pb py 52 -1.752373 1 Pb fxxz 51 -1.705260 1 Pb fxxy 59 -1.575804 1 Pb fzzz 56 -1.536903 1 Pb fyyy 57 -1.451652 1 Pb fyyz 58 -1.402150 1 Pb fyzz 21 -1.219746 1 Pb pz 20 -1.186934 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, -3.8D-03, 1.0D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177954 1 Pb px 79 3.413612 2 Br px 6 -3.253128 1 Pb s 65 -3.223349 2 Br s 34 2.886441 1 Pb dxx 50 -2.014230 1 Pb fxxx 5 1.939942 1 Pb s 53 -1.164816 1 Pb fxyy 55 -1.167693 1 Pb fxzz 122 -1.041800 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490286D-01 MO Center= -1.1D+00, -5.3D-03, 2.1D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269561 1 Pb py 18 -3.181592 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.643007 1 Pb fxxz 58 -1.564100 1 Pb fyzz 57 1.536254 1 Pb fyyz 56 -1.395088 1 Pb fyyy 59 1.352806 1 Pb fzzz 20 -1.109823 1 Pb py 21 1.079962 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, -2.2D-03, -2.7D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314659 2 Br fxxy 121 -1.279248 2 Br fxxz 51 1.082074 1 Pb fxxy 52 -1.052933 1 Pb fxxz 104 0.952912 2 Br dxy 105 -0.927248 2 Br dxz 74 -0.827289 2 Br py 75 0.805000 2 Br pz 98 -0.778438 2 Br dxy 99 0.757470 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, -1.6D-03, 4.4D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303312 2 Br fxxz 120 1.268189 2 Br fxxy 105 1.078590 2 Br dxz 104 1.049516 2 Br dxy 52 0.982868 1 Pb fxxz 99 -0.961876 2 Br dxz 51 0.956374 1 Pb fxxy 98 -0.935953 2 Br dxy 75 -0.822817 2 Br pz 74 -0.800649 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, -3.5D-03, -6.0D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853769 1 Pb px 54 2.541371 1 Pb fxyz 79 1.593385 2 Br px 103 -1.275087 2 Br dxx 53 -1.115651 1 Pb fxyy 65 -1.094015 2 Br s 55 -1.046264 1 Pb fxzz 34 0.950535 1 Pb dxx 101 -0.910483 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, -3.5D-03, 2.6D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426654 1 Pb fxyy 55 -1.426710 1 Pb fxzz 100 -0.603046 2 Br dyy 102 0.603053 2 Br dzz 122 -0.481655 2 Br fxyy 124 0.481649 2 Br fxzz 106 0.396004 2 Br dyy 108 -0.395987 2 Br dzz 43 0.217639 1 Pb fxyy 45 -0.217648 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, -2.4D-03, -4.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004617 1 Pb px 6 3.090745 1 Pb s 79 2.042430 2 Br px 103 -1.839629 2 Br dxx 55 -1.537334 1 Pb fxzz 53 -1.503126 1 Pb fxyy 65 -1.348770 2 Br s 5 -1.268900 1 Pb s 54 -1.254750 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730657D-01 MO Center= -8.1D-01, -4.9D-03, -1.1D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475564 1 Pb fyyz 58 -1.351164 1 Pb fyzz 59 -0.586209 1 Pb fzzz 56 0.547395 1 Pb fyyy 98 0.468390 2 Br dxy 99 -0.455596 2 Br dxz 104 -0.414869 2 Br dxy 105 0.403542 2 Br dxz 47 0.226981 1 Pb fyyz 48 -0.207315 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731588D-01 MO Center= -8.9D-01, -5.0D-03, -9.6D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630692 1 Pb fyzz 57 1.508108 1 Pb fyyz 56 -0.463050 1 Pb fyyy 59 -0.419920 1 Pb fzzz 99 0.378529 2 Br dxz 98 0.368097 2 Br dxy 105 -0.331539 2 Br dxz 104 -0.322399 2 Br dxy 48 0.260774 1 Pb fyzz 47 0.241650 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796836D-01 MO Center= 1.4D+00, -1.1D-03, 1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984943 2 Br dyy 102 -0.984936 2 Br dzz 53 0.885585 1 Pb fxyy 55 -0.885781 1 Pb fxzz 106 -0.824713 2 Br dyy 108 0.824820 2 Br dzz 122 -0.493272 2 Br fxyy 124 0.493270 2 Br fxzz 43 0.137831 1 Pb fxyy 45 -0.137864 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802384D-01 MO Center= 1.4D+00, -1.2D-03, 8.7D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931853 2 Br dyz 54 1.793340 1 Pb fxyz 107 -1.621114 2 Br dyz 123 -0.998298 2 Br fxyz 6 -0.552495 1 Pb s 16 -0.461738 1 Pb px 65 0.300696 2 Br s 44 0.277871 1 Pb fxyz 89 -0.263973 2 Br dyz 97 -0.258350 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, -1.3D-03, -6.1D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446794 2 Br dxy 99 -1.407909 2 Br dxz 104 -1.191099 2 Br dxy 105 1.159091 2 Br dxz 56 -0.487972 1 Pb fyyy 59 0.488963 1 Pb fzzz 74 -0.456969 2 Br py 51 0.453052 1 Pb fxxy 75 0.444691 2 Br pz 52 -0.440890 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938488D-01 MO Center= 1.2D+00, -1.5D-03, 2.4D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365024 2 Br dxz 98 1.328323 2 Br dxy 105 -1.106090 2 Br dxz 104 -1.076343 2 Br dxy 58 -0.706569 1 Pb fyzz 57 -0.692421 1 Pb fyyz 121 0.608319 2 Br fxxz 120 0.591953 2 Br fxxy 52 0.571583 1 Pb fxxz 51 0.556210 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963944D-01 MO Center= 1.3D+00, -1.8D-03, -4.1D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458586 2 Br s 73 3.955720 2 Br px 6 2.798812 1 Pb s 97 -2.640614 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038076 2 Br s 66 2.021810 2 Br s 79 1.834956 2 Br px 106 -1.772813 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 -0.010000 0.000000 0.000002 0.000010 0.000001 2 Br 3.955174 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 480.3 date: Fri May 13 12:15:49 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633532899 One electron energy = -4163.593955820197 Coulomb energy = 1374.692763173199 Exchange-Corr. energy = -107.041834107661 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782302 Total iterative time = 11.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, -4.5D-08, -3.4D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680476 2 Br dyz 95 0.128942 2 Br dyz 90 0.026161 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, 2.2D-07, 5.3D-03, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408892 1 Pb dyy 27 -0.388364 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, 9.9D-07, 5.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130074 1 Pb dxy 24 -1.099654 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, -2.7D-05, 5.3D-03, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120403 1 Pb dxz 23 1.090288 1 Pb dxy 30 0.197928 1 Pb dxz 29 0.192607 1 Pb dxy 27 -0.025363 1 Pb dzz Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, 2.3D-05, 5.3D-03, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782093 1 Pb dyy 27 -0.782063 1 Pb dzz 31 0.136665 1 Pb dyy 33 -0.136662 1 Pb dzz 26 0.042702 1 Pb dyz 24 -0.036287 1 Pb dxz 23 -0.034005 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, 9.2D-07, 5.3D-03, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242286 1 Pb dzz 32 0.240195 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, 4.0D-06, 1.1D-04, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, -1.0D-05, 5.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027516 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337425 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158993 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, 3.9D-05, 6.2D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093896 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, -1.9D-05, 1.2D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304416 2 Br pz 74 0.296189 2 Br py 78 0.254096 2 Br pz 77 0.247228 2 Br py 81 0.160726 2 Br pz 80 0.156381 2 Br py 121 0.077477 2 Br fxxz 120 0.075382 2 Br fxxy 72 -0.069975 2 Br pz 71 -0.068083 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, 1.2D-05, 9.9D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307780 2 Br py 75 -0.299461 2 Br pz 77 0.253250 2 Br py 78 -0.246405 2 Br pz 80 0.165850 2 Br py 81 -0.161368 2 Br pz 120 0.078243 2 Br fxxy 121 -0.076129 2 Br fxxz 71 -0.068624 2 Br py 72 0.066770 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, -1.5D-06, 5.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420461 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327820 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070485 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908321D-01 MO Center= -1.0D+00, 2.9D-06, 5.2D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074360 2 Br py 75 0.072362 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, 6.0D-06, 5.1D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243079 2 Br px 6 0.214785 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156594D-01 MO Center= -2.1D-01, -4.4D-06, 4.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665443 2 Br s 6 2.477149 1 Pb s 5 -1.604982 1 Pb s 19 -1.051942 1 Pb px 34 -0.916023 1 Pb dxx 106 -0.831477 2 Br dyy 108 -0.832205 2 Br dzz 82 -0.804801 2 Br px 65 0.789349 2 Br s 37 -0.741428 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970446D-02 MO Center= 2.1D+00, -3.3D-04, 1.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546245 1 Pb s 82 -1.141839 2 Br px 19 -1.012857 1 Pb px 5 -0.923015 1 Pb s 66 -0.850398 2 Br s 16 0.723928 1 Pb px 34 -0.659073 1 Pb dxx 37 -0.461409 1 Pb dyy 39 -0.462076 1 Pb dzz 103 0.428137 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224787D-02 MO Center= 1.6D+00, 9.8D-04, -1.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882049 2 Br py 84 -0.859189 2 Br pz 80 -0.638965 2 Br py 81 0.622423 2 Br pz 17 -0.533009 1 Pb py 18 0.519038 1 Pb pz 74 -0.516339 2 Br py 75 0.503029 2 Br pz 20 0.314862 1 Pb py 21 -0.306564 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731355D-02 MO Center= 2.0D+00, -8.4D-04, -7.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978718 2 Br pz 83 0.953212 2 Br py 81 -0.672172 2 Br pz 80 -0.654635 2 Br py 75 -0.578686 2 Br pz 74 -0.563536 2 Br py 18 -0.295607 1 Pb pz 17 -0.288049 1 Pb py 126 0.286929 2 Br fyyz 128 0.288116 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767858D-02 MO Center= -1.3D-01, -1.7D-04, 3.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505841 1 Pb px 16 -1.135906 1 Pb px 79 0.915283 2 Br px 82 -0.795427 2 Br px 65 0.732878 2 Br s 73 0.538563 2 Br px 103 -0.510773 2 Br dxx 6 -0.454347 1 Pb s 122 -0.398771 2 Br fxyy 124 -0.398843 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659263D-02 MO Center= -1.0D+00, 2.3D-04, 5.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239753 1 Pb py 21 -1.206704 1 Pb pz 17 -1.113963 1 Pb py 18 1.084280 1 Pb pz 83 -0.558882 2 Br py 84 0.544009 2 Br pz 35 -0.376785 1 Pb dxy 36 0.366705 1 Pb dxz 104 0.293136 2 Br dxy 105 -0.285305 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220610D-02 MO Center= -1.3D+00, 2.1D-04, 6.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164567 1 Pb pz 20 1.133468 1 Pb py 18 -1.060205 1 Pb pz 17 -1.031877 1 Pb py 36 -0.483866 1 Pb dxz 35 -0.470992 1 Pb dxy 105 0.351939 2 Br dxz 104 0.342571 2 Br dxy 84 -0.325529 2 Br pz 83 -0.316803 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239835D-02 MO Center= 1.0D+00, 1.3D-04, 1.6D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638452 1 Pb dxy 36 0.621973 1 Pb dxz 104 0.604217 2 Br dxy 17 0.598448 1 Pb py 105 -0.588586 2 Br dxz 18 -0.583097 1 Pb pz 20 -0.557428 1 Pb py 21 0.543190 1 Pb pz 83 0.421945 2 Br py 84 -0.411088 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134606D-02 MO Center= 8.9D-01, -1.3D-04, 1.6D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755452 1 Pb pz 18 0.738165 1 Pb pz 20 -0.735826 1 Pb py 17 0.719039 1 Pb py 36 -0.587217 1 Pb dxz 35 -0.572101 1 Pb dxy 105 0.543456 2 Br dxz 104 0.529502 2 Br dxy 84 0.460564 2 Br pz 83 0.448663 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598061D-05 MO Center= -6.0D-03, 5.3D-05, 3.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466058 1 Pb dyz 107 0.863344 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206446 1 Pb dxx 32 -0.173033 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149500 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390465D-04 MO Center= -5.1D-03, -5.8D-05, 3.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727632 1 Pb dyy 39 -0.727742 1 Pb dzz 106 0.432071 2 Br dyy 108 -0.432076 2 Br dzz 25 -0.179223 1 Pb dyy 27 0.179224 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075348 1 Pb dyy 33 0.075292 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880649D-02 MO Center= 5.8D-02, 7.1D-06, 3.4D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982961 1 Pb s 65 -2.193716 2 Br s 37 -1.789118 1 Pb dyy 39 -1.785736 1 Pb dzz 5 -1.436227 1 Pb s 106 0.797294 2 Br dyy 108 0.796664 2 Br dzz 100 0.574312 2 Br dyy 102 0.574388 2 Br dzz 82 -0.560556 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173834D-02 MO Center= 1.0D+00, -5.2D-06, 1.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379501 2 Br dyz 38 -1.204699 1 Pb dyz 26 0.260871 1 Pb dyz 66 0.209884 2 Br s 95 0.181514 2 Br dyz 54 0.154738 1 Pb fxyz 89 -0.151082 2 Br dyz 79 0.128430 2 Br px 32 0.127466 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182316D-02 MO Center= 9.9D-01, 1.7D-05, 1.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689672 2 Br dyy 108 -0.689585 2 Br dzz 37 -0.598677 1 Pb dyy 39 0.598913 1 Pb dzz 25 0.136591 1 Pb dyy 27 -0.136601 1 Pb dzz 94 0.090789 2 Br dyy 96 -0.090784 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953042D-02 MO Center= 6.1D-01, 1.8D-06, 2.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113256 1 Pb s 34 -2.087857 1 Pb dxx 5 -1.642337 1 Pb s 37 -1.257708 1 Pb dyy 39 -1.258010 1 Pb dzz 16 1.162752 1 Pb px 66 1.154956 2 Br s 19 -1.113912 1 Pb px 103 -1.033013 2 Br dxx 65 0.852953 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090738D-01 MO Center= 9.2D-01, 1.7D-05, 1.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284018 1 Pb s 66 5.525125 2 Br s 5 -4.118057 1 Pb s 37 -3.367460 1 Pb dyy 39 -3.365891 1 Pb dzz 65 3.168472 2 Br s 34 -3.059849 1 Pb dxx 106 -2.371142 2 Br dyy 108 -2.372152 2 Br dzz 103 -1.730050 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347201D-01 MO Center= 4.8D-01, 1.4D-06, 2.7D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384044 1 Pb dxy 36 -1.354772 1 Pb dxz 104 1.107785 2 Br dxy 105 -1.084567 2 Br dxz 83 -0.503808 2 Br py 84 0.493483 2 Br pz 20 0.473388 1 Pb py 21 -0.463641 1 Pb pz 74 0.433489 2 Br py 75 -0.425038 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347993D-01 MO Center= 6.0D-01, 9.9D-05, 2.6D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.331416 1 Pb dxz 35 1.303894 1 Pb dxy 105 1.100815 2 Br dxz 104 1.077839 2 Br dxy 84 -0.538819 2 Br pz 75 0.531144 2 Br pz 83 -0.527335 2 Br py 74 0.519413 2 Br py 21 0.500360 1 Pb pz 20 0.489740 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579265D-01 MO Center= 2.2D+00, -9.7D-05, 5.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513648 1 Pb s 34 -3.023558 1 Pb dxx 65 -2.974533 2 Br s 5 -2.628896 1 Pb s 73 2.272079 2 Br px 79 1.897344 2 Br px 103 1.871389 2 Br dxx 37 -1.813518 1 Pb dyy 39 -1.813433 1 Pb dzz 66 -1.797924 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850196D-01 MO Center= 1.9D+00, 1.3D-04, 2.5D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878798 2 Br py 81 -2.802942 2 Br pz 74 2.303828 2 Br py 75 -2.243136 2 Br pz 125 -1.580732 2 Br fyyy 127 -1.576148 2 Br fyzz 120 -1.543398 2 Br fxxy 126 1.534241 2 Br fyyz 128 1.539211 2 Br fzzz 121 1.502738 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884421D-01 MO Center= 1.8D+00, -1.8D-04, 3.6D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.848971 2 Br pz 80 2.773955 2 Br py 75 2.262454 2 Br pz 74 2.202866 2 Br py 126 -1.559605 2 Br fyyz 128 -1.555408 2 Br fzzz 121 -1.523202 2 Br fxxz 125 -1.514331 2 Br fyyy 127 -1.518887 2 Br fyzz 120 -1.483086 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827457D-01 MO Center= -4.4D-02, 1.6D-05, 3.7D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689409 1 Pb s 79 -5.439660 2 Br px 34 -5.096510 1 Pb dxx 5 -4.218083 1 Pb s 37 -2.800833 1 Pb dyy 39 -2.800945 1 Pb dzz 103 2.465474 2 Br dxx 73 -2.044310 2 Br px 122 1.968496 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, -3.1D-05, 3.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465805 1 Pb px 65 -2.657104 2 Br s 79 2.131302 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595447 1 Pb dxx 6 -1.255803 1 Pb s 5 1.012675 1 Pb s 100 0.781092 2 Br dyy 102 0.780646 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, -4.3D-05, 5.2D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109181 1 Pb pz 17 3.022944 1 Pb py 52 -1.588758 1 Pb fxxz 51 -1.544625 1 Pb fxxy 57 -1.259261 1 Pb fyyz 59 -1.238139 1 Pb fzzz 58 -1.226100 1 Pb fyzz 56 -1.203127 1 Pb fyyy 21 -1.012060 1 Pb pz 20 -0.984015 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, -9.5D-06, 5.3D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122956 1 Pb py 18 -3.036377 1 Pb pz 51 -1.653235 1 Pb fxxy 52 1.607471 1 Pb fxxz 58 -1.333371 1 Pb fyzz 57 1.300221 1 Pb fyyz 56 -1.288846 1 Pb fyyy 59 1.251924 1 Pb fzzz 20 -0.998251 1 Pb py 21 0.970550 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207364D-01 MO Center= 6.9D-01, 4.0D-05, 2.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248094 2 Br fxxy 121 -1.214517 2 Br fxxz 51 1.038951 1 Pb fxxy 104 1.017095 2 Br dxy 52 -1.010990 1 Pb fxxz 105 -0.989731 2 Br dxz 98 -0.760432 2 Br dxy 99 0.739972 2 Br dxz 74 -0.689278 2 Br py 75 0.670746 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, -1.8D-04, 3.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071612 1 Pb fxyz 123 -0.959552 2 Br fxyz 101 -0.948357 2 Br dyz 107 0.582766 2 Br dyz 44 0.480257 1 Pb fxyz 113 0.201435 2 Br fxyz 6 -0.190093 1 Pb s 16 -0.161703 1 Pb px 89 0.153748 2 Br dyz 79 -0.142431 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298106D-01 MO Center= 7.8D-01, 1.7D-04, 2.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207712 2 Br fxxz 120 1.175226 2 Br fxxy 105 1.063790 2 Br dxz 104 1.035205 2 Br dxy 52 1.007017 1 Pb fxxz 51 0.980004 1 Pb fxxy 99 -0.820457 2 Br dxz 98 -0.798419 2 Br dxy 75 -0.587970 2 Br pz 74 -0.572149 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, -8.1D-06, 3.8D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477737 1 Pb fxyy 55 -1.477817 1 Pb fxzz 100 -0.543183 2 Br dyy 102 0.543177 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473480 2 Br fxzz 106 0.349571 2 Br dyy 108 -0.349535 2 Br dzz 43 0.235087 1 Pb fxyy 45 -0.235100 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, -2.7D-05, 5.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625523 1 Pb fyyz 58 -1.499545 1 Pb fyzz 59 -0.518162 1 Pb fzzz 56 0.475551 1 Pb fyyy 47 0.267090 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084290 2 Br fyyz 49 -0.081929 1 Pb fzzz 127 -0.077432 2 Br fyzz 46 0.074924 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, 1.5D-05, 1.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699828 2 Br px 103 -2.543211 2 Br dxx 65 -2.326772 2 Br s 34 1.631222 1 Pb dxx 97 1.615428 2 Br dxx 53 -1.596851 1 Pb fxyy 55 -1.597251 1 Pb fxzz 50 -1.293822 1 Pb fxxx 6 1.223591 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, 9.8D-05, 5.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.511999 1 Pb fyzz 57 1.387637 1 Pb fyyz 56 -0.572482 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375293 2 Br dxz 98 0.365157 2 Br dxy 105 -0.363069 2 Br dxz 104 -0.353258 2 Br dxy 48 0.249759 1 Pb fyzz 47 0.228810 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713191D-01 MO Center= 1.7D+00, -7.3D-05, 7.4D-04, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090368 2 Br dyz 107 -1.752786 2 Br dyz 54 1.435446 1 Pb fxyz 123 -0.781106 2 Br fxyz 6 -0.526386 1 Pb s 65 -0.466434 2 Br s 89 -0.291255 2 Br dyz 16 0.231000 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226457 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, -2.1D-05, 1.1D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012739 2 Br dyy 102 -1.012678 2 Br dzz 106 -0.856317 2 Br dyy 108 0.856337 2 Br dzz 53 0.811911 1 Pb fxyy 55 -0.811884 1 Pb fxzz 122 -0.435003 2 Br fxyy 124 0.435044 2 Br fxzz 88 -0.140462 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767566D-01 MO Center= 1.5D+00, -8.4D-05, 1.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494257 2 Br dxy 99 -1.454112 2 Br dxz 104 -1.332254 2 Br dxy 105 1.296465 2 Br dxz 74 -0.558375 2 Br py 75 0.543371 2 Br pz 51 0.469031 1 Pb fxxy 52 -0.456445 1 Pb fxxz 120 0.436461 2 Br fxxy 121 -0.424741 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, 7.9D-05, 1.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411870 2 Br dxz 98 1.373978 2 Br dxy 105 -1.250894 2 Br dxz 104 -1.217320 2 Br dxy 75 -0.643279 2 Br pz 74 -0.626014 2 Br py 58 -0.599583 1 Pb fyzz 57 -0.584619 1 Pb fyyz 52 0.569133 1 Pb fxxz 51 0.553845 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, -1.5D-05, 1.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406318 2 Br s 6 6.724196 1 Pb s 73 3.542124 2 Br px 97 -2.638953 2 Br dxx 5 -2.586229 1 Pb s 16 2.529314 1 Pb px 79 2.505684 2 Br px 64 -2.348155 2 Br s 66 2.274948 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, -4.3D-08, -3.4D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681236 2 Br dyz 95 0.126646 2 Br dyz 90 0.029505 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, 1.1D-06, 5.3D-03, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406390 1 Pb dyy 27 -0.384930 1 Pb dzz 28 0.127952 1 Pb dxx 32 0.122796 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058948 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216232D+00 MO Center= -1.1D+00, 9.5D-07, 5.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134098 1 Pb dxy 24 -1.103568 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, 2.0D-06, 5.3D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794470 1 Pb dyy 27 -0.794471 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043362 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, -2.7D-06, 5.3D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138890 1 Pb dxz 23 1.108231 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, 1.3D-06, 5.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244337 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046013 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, 5.5D-06, 1.1D-04, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395640D-01 MO Center= -9.8D-01, 1.2D-05, 5.1D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407751 1 Pb s 3 -0.716665 1 Pb s 5 0.490679 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, 1.9D-05, 9.7D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285134 2 Br py 75 -0.277466 2 Br pz 77 0.251369 2 Br py 78 -0.244609 2 Br pz 80 0.177665 2 Br py 81 -0.172888 2 Br pz 71 -0.077054 2 Br py 72 0.074982 2 Br pz 120 0.075345 2 Br fxxy 121 -0.073319 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, -1.6D-05, 7.9D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295708 2 Br pz 74 0.287757 2 Br py 78 0.249177 2 Br pz 77 0.242476 2 Br py 81 0.178837 2 Br pz 80 0.174028 2 Br py 72 -0.071731 2 Br pz 121 0.070184 2 Br fxxz 71 -0.069802 2 Br py 120 0.068297 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781603D-01 MO Center= 1.3D+00, 9.6D-06, 1.4D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315737 1 Pb px 76 -0.291412 2 Br px 6 -0.275463 1 Pb s 79 -0.216000 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148056 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912999D-01 MO Center= -1.0D+00, 1.6D-05, 5.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485422 1 Pb py 18 -0.472353 1 Pb pz 11 -0.287031 1 Pb py 12 0.279303 1 Pb pz 20 0.182699 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, -5.7D-05, 5.2D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629720 1 Pb py 12 -0.268171 1 Pb pz 11 -0.260953 1 Pb py 21 0.199582 1 Pb pz 20 0.194210 1 Pb py 15 0.184633 1 Pb pz 14 0.179664 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, 9.9D-05, 4.6D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929350 1 Pb s 16 0.677509 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303237 2 Br px 65 -0.261988 2 Br s 34 -0.246840 1 Pb dxx 37 -0.206926 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199714 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, -2.7D-04, 3.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882250 1 Pb s 66 -3.046596 2 Br s 5 -1.123648 1 Pb s 39 -1.099425 1 Pb dzz 37 -1.090556 1 Pb dyy 82 0.806824 2 Br px 34 -0.796620 1 Pb dxx 106 0.734263 2 Br dyy 108 0.733606 2 Br dzz 103 0.594924 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770560D-02 MO Center= 3.1D+00, 1.0D-03, -2.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759552 1 Pb s 66 1.462676 2 Br s 82 0.923793 2 Br px 5 -0.707403 1 Pb s 73 -0.671461 2 Br px 79 -0.638734 2 Br px 39 -0.631187 1 Pb dzz 37 -0.622729 1 Pb dyy 119 0.329532 2 Br fxxx 38 -0.310138 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303931D-02 MO Center= 1.7D+00, -9.3D-04, 1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920747 2 Br py 84 -0.894806 2 Br pz 80 -0.639854 2 Br py 81 0.621895 2 Br pz 74 -0.501350 2 Br py 75 0.487375 2 Br pz 17 -0.328800 1 Pb py 18 0.319736 1 Pb pz 125 0.255968 2 Br fyyy 127 0.256378 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288604D-02 MO Center= 1.6D+00, 2.9D-04, 1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919200 2 Br pz 83 0.893300 2 Br py 81 -0.582671 2 Br pz 80 -0.566185 2 Br py 36 0.455248 1 Pb dxz 35 0.442685 1 Pb dxy 75 -0.378182 2 Br pz 74 -0.367376 2 Br py 126 0.200827 2 Br fyyz 128 0.201672 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504802D-02 MO Center= -1.7D+00, -6.8D-04, 6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674330 1 Pb px 16 -0.892723 1 Pb px 103 -0.675655 2 Br dxx 79 0.606850 2 Br px 6 0.595861 1 Pb s 10 0.252894 1 Pb px 73 0.253163 2 Br px 66 0.239635 2 Br s 122 -0.237918 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683961D-02 MO Center= -1.3D+00, 3.6D-04, 5.8D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018622 1 Pb py 21 -0.991200 1 Pb pz 17 -0.821108 1 Pb py 18 0.799004 1 Pb pz 35 -0.621892 1 Pb dxy 36 0.605148 1 Pb dxz 104 0.344052 2 Br dxy 105 -0.334790 2 Br dxz 83 -0.267972 2 Br py 84 0.260754 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910105D-02 MO Center= -7.4D-01, -1.5D-03, 6.5D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793350 1 Pb dxz 35 0.772009 1 Pb dxy 21 -0.680995 1 Pb pz 20 -0.662677 1 Pb py 18 0.508758 1 Pb pz 17 0.495074 1 Pb py 105 -0.413990 2 Br dxz 104 -0.402846 2 Br dxy 81 0.266671 2 Br pz 80 0.259491 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805280D-02 MO Center= -6.9D-01, 1.5D-03, 2.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925898 1 Pb dyy 39 -0.925783 1 Pb dzz 106 0.236097 2 Br dyy 108 -0.236082 2 Br dzz 31 -0.201019 1 Pb dyy 33 0.201015 1 Pb dzz 25 -0.145016 1 Pb dyy 27 0.145017 1 Pb dzz 38 0.050663 1 Pb dyz 122 -0.035257 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572092D-02 MO Center= -3.8D-01, -8.3D-05, 3.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726853 1 Pb dyz 6 -1.283068 1 Pb s 5 0.831257 1 Pb s 66 -0.692280 2 Br s 39 0.603691 1 Pb dzz 82 0.576798 2 Br px 37 0.556458 1 Pb dyy 107 0.454404 2 Br dyz 32 -0.365960 1 Pb dyz 34 0.344868 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265525D-02 MO Center= 9.0D-01, 3.7D-04, 1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800188 1 Pb py 21 0.778650 1 Pb pz 17 0.730410 1 Pb py 18 -0.710751 1 Pb pz 35 -0.653358 1 Pb dxy 36 0.635765 1 Pb dxz 83 0.566657 2 Br py 84 -0.551401 2 Br pz 104 0.504658 2 Br dxy 105 -0.491072 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603953D-03 MO Center= 4.0D-01, -1.3D-04, 2.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014981 1 Pb pz 20 0.987660 1 Pb py 18 -0.838759 1 Pb pz 17 -0.816181 1 Pb py 84 -0.595431 2 Br pz 83 -0.579406 2 Br py 36 0.515112 1 Pb dxz 35 0.501250 1 Pb dxy 105 -0.364971 2 Br dxz 104 -0.355147 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904411D-02 MO Center= 2.7D-01, 4.1D-05, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364324 1 Pb s 65 -2.166012 2 Br s 37 -1.930692 1 Pb dyy 39 -1.922908 1 Pb dzz 5 -1.834215 1 Pb s 82 -0.799134 2 Br px 16 0.685385 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463061 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985210D-02 MO Center= 1.7D+00, 7.4D-06, 6.3D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792099 2 Br dyy 108 -0.792125 2 Br dzz 37 -0.419812 1 Pb dyy 39 0.419833 1 Pb dzz 94 0.099087 2 Br dyy 96 -0.099090 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086430 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143033D-02 MO Center= 1.5D+00, -4.4D-06, 8.9D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532554 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549461 2 Br s 6 -0.435421 1 Pb s 66 0.321236 2 Br s 106 -0.231960 2 Br dyy 37 0.217160 1 Pb dyy 39 0.192805 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190052 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238649D-02 MO Center= 1.5D+00, -1.6D-05, 2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173876 1 Pb s 66 2.088429 2 Br s 65 1.883689 2 Br s 103 -1.779150 2 Br dxx 34 -1.572045 1 Pb dxx 5 -1.334367 1 Pb s 16 1.247607 1 Pb px 19 -1.095872 1 Pb px 37 -0.969967 1 Pb dyy 39 -0.967661 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135700D-01 MO Center= 1.1D+00, -6.2D-05, 1.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687342 1 Pb s 66 5.584708 2 Br s 5 -3.648447 1 Pb s 65 3.293744 2 Br s 37 -2.915245 1 Pb dyy 39 -2.912812 1 Pb dzz 34 -2.700672 1 Pb dxx 106 -2.466790 2 Br dyy 108 -2.468394 2 Br dzz 103 -1.598274 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137573D-01 MO Center= 8.5D-01, 5.4D-04, 2.7D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405954 1 Pb dxz 35 1.368092 1 Pb dxy 105 1.350935 2 Br dxz 104 1.314562 2 Br dxy 84 -0.473858 2 Br pz 83 -0.461098 2 Br py 21 0.441060 1 Pb pz 20 0.429178 1 Pb py 30 -0.276705 1 Pb dxz 29 -0.269255 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200473D-01 MO Center= 7.6D-01, -4.9D-04, 2.8D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374987 1 Pb dxy 36 -1.337958 1 Pb dxz 104 1.295467 2 Br dxy 105 -1.260568 2 Br dxz 83 -0.506275 2 Br py 20 0.491865 1 Pb py 84 0.492638 2 Br pz 21 -0.478623 1 Pb pz 74 0.332832 2 Br py 75 -0.323866 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432830D-01 MO Center= 1.4D+00, 9.3D-05, 2.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142476 1 Pb s 34 -4.186139 1 Pb dxx 5 -3.801681 1 Pb s 37 -2.587688 1 Pb dyy 39 -2.585868 1 Pb dzz 65 -2.028181 2 Br s 103 1.889633 2 Br dxx 73 1.670255 2 Br px 66 -1.334016 2 Br s 82 -1.190319 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, 2.7D-04, -2.0D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880129 2 Br py 81 -2.802334 2 Br pz 74 2.258328 2 Br py 75 -2.197326 2 Br pz 125 -1.576748 2 Br fyyy 127 -1.574698 2 Br fyzz 126 1.531992 2 Br fyyz 128 1.534215 2 Br fzzz 120 -1.514470 2 Br fxxy 121 1.473563 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, -3.1D-04, -2.3D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912335 2 Br pz 80 2.833688 2 Br py 75 2.304333 2 Br pz 74 2.242107 2 Br py 126 -1.602220 2 Br fyyz 128 -1.599885 2 Br fzzz 125 -1.556615 2 Br fyyy 127 -1.559151 2 Br fyzz 121 -1.538785 2 Br fxxz 120 -1.497231 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723841D-01 MO Center= 2.3D-01, 2.5D-05, 3.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194993 1 Pb s 79 -5.768385 2 Br px 34 -4.828824 1 Pb dxx 5 -4.159328 1 Pb s 37 -2.688461 1 Pb dyy 39 -2.687343 1 Pb dzz 73 -2.681227 2 Br px 103 2.405451 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277002 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174656D-01 MO Center= -1.1D+00, 3.8D-05, 5.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377616 1 Pb pz 17 3.286717 1 Pb py 52 -1.752405 1 Pb fxxz 51 -1.705236 1 Pb fxxy 59 -1.575816 1 Pb fzzz 56 -1.536902 1 Pb fyyy 57 -1.451660 1 Pb fyyz 58 -1.402151 1 Pb fyzz 21 -1.219752 1 Pb pz 20 -1.186935 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, -9.1D-05, 3.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177972 1 Pb px 79 3.413625 2 Br px 6 -3.253142 1 Pb s 65 -3.223357 2 Br s 34 2.886454 1 Pb dxx 50 -2.014236 1 Pb fxxx 5 1.939951 1 Pb s 53 -1.164814 1 Pb fxyy 55 -1.167704 1 Pb fxzz 122 -1.041809 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490282D-01 MO Center= -1.1D+00, 4.3D-07, 5.3D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269552 1 Pb py 18 -3.181601 1 Pb pz 51 -1.688432 1 Pb fxxy 52 1.643011 1 Pb fxxz 58 -1.564098 1 Pb fyzz 57 1.536258 1 Pb fyyz 56 -1.395084 1 Pb fyyy 59 1.352812 1 Pb fzzz 20 -1.109817 1 Pb py 21 1.079965 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, 2.8D-04, 2.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314643 2 Br fxxy 121 -1.279264 2 Br fxxz 51 1.082065 1 Pb fxxy 52 -1.052942 1 Pb fxxz 104 0.952903 2 Br dxy 105 -0.927257 2 Br dxz 74 -0.827276 2 Br py 75 0.805015 2 Br pz 98 -0.778428 2 Br dxy 99 0.757481 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, -3.3D-04, 1.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303278 2 Br fxxz 120 1.268223 2 Br fxxy 105 1.078559 2 Br dxz 104 1.049553 2 Br dxy 52 0.982836 1 Pb fxxz 99 -0.961852 2 Br dxz 51 0.956407 1 Pb fxxy 98 -0.935980 2 Br dxy 75 -0.822800 2 Br pz 74 -0.800666 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, 1.5D-05, 3.4D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853772 1 Pb px 54 2.541372 1 Pb fxyz 79 1.593384 2 Br px 103 -1.275088 2 Br dxx 53 -1.115662 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046257 1 Pb fxzz 34 0.950533 1 Pb dxx 101 -0.910482 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, -3.1D-05, 3.5D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426665 1 Pb fxyy 55 -1.426699 1 Pb fxzz 100 -0.603047 2 Br dyy 102 0.603050 2 Br dzz 122 -0.481660 2 Br fxyy 124 0.481644 2 Br fxzz 106 0.396002 2 Br dyy 108 -0.395987 2 Br dzz 43 0.217641 1 Pb fxyy 45 -0.217646 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, -8.0D-07, 2.4D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004617 1 Pb px 6 3.090746 1 Pb s 79 2.042426 2 Br px 103 -1.839629 2 Br dxx 55 -1.537347 1 Pb fxzz 53 -1.503115 1 Pb fxyy 65 -1.348769 2 Br s 5 -1.268900 1 Pb s 54 -1.254750 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730656D-01 MO Center= -8.1D-01, 1.0D-04, 4.9D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475727 1 Pb fyyz 58 -1.350988 1 Pb fyzz 59 -0.586254 1 Pb fzzz 56 0.547347 1 Pb fyyy 98 0.468432 2 Br dxy 99 -0.455549 2 Br dxz 104 -0.414910 2 Br dxy 105 0.403499 2 Br dxz 47 0.227007 1 Pb fyyz 48 -0.207287 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731587D-01 MO Center= -8.9D-01, 9.2D-05, 5.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630834 1 Pb fyzz 57 1.507954 1 Pb fyyz 56 -0.463114 1 Pb fyyy 59 -0.419852 1 Pb fzzz 99 0.378570 2 Br dxz 98 0.368055 2 Br dxy 105 -0.331575 2 Br dxz 104 -0.322362 2 Br dxy 48 0.260796 1 Pb fyzz 47 0.241627 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796837D-01 MO Center= 1.4D+00, -1.1D-04, 1.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984953 2 Br dyy 102 -0.984932 2 Br dzz 53 0.885616 1 Pb fxyy 55 -0.885754 1 Pb fxzz 106 -0.824718 2 Br dyy 108 0.824820 2 Br dzz 122 -0.493264 2 Br fxyy 124 0.493278 2 Br fxzz 43 0.137836 1 Pb fxyy 45 -0.137859 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802385D-01 MO Center= 1.4D+00, -8.3D-05, 1.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931858 2 Br dyz 54 1.793343 1 Pb fxyz 107 -1.621117 2 Br dyz 123 -0.998298 2 Br fxyz 6 -0.552499 1 Pb s 16 -0.461744 1 Pb px 65 0.300697 2 Br s 44 0.277872 1 Pb fxyz 89 -0.263974 2 Br dyz 97 -0.258352 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, 5.9D-05, 1.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446850 2 Br dxy 99 -1.407855 2 Br dxz 104 -1.191150 2 Br dxy 105 1.159041 2 Br dxz 56 -0.487988 1 Pb fyyy 59 0.488945 1 Pb fzzz 74 -0.456988 2 Br py 51 0.453084 1 Pb fxxy 75 0.444672 2 Br pz 52 -0.440860 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938487D-01 MO Center= 1.2D+00, -2.1D-05, 1.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365062 2 Br dxz 98 1.328286 2 Br dxy 105 -1.106114 2 Br dxz 104 -1.076321 2 Br dxy 58 -0.706565 1 Pb fyzz 57 -0.692427 1 Pb fyyz 121 0.608327 2 Br fxxz 120 0.591945 2 Br fxxy 52 0.571595 1 Pb fxxz 51 0.556199 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963943D-01 MO Center= 1.3D+00, -1.1D-05, 1.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458590 2 Br s 73 3.955719 2 Br px 6 2.798823 1 Pb s 97 -2.640615 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038077 2 Br s 66 2.021809 2 Br s 79 1.834955 2 Br px 106 -1.772816 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.010000 0.000002 0.000001 -0.000008 2 Br 3.955174 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 502.5 date: Fri May 13 12:16:11 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633556608 One electron energy = -4163.593955784140 Coulomb energy = 1374.692763112711 Exchange-Corr. energy = -107.041834106939 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782302 Total iterative time = 10.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, 1.0D-07, 4.0D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680476 2 Br dyz 95 0.128942 2 Br dyz 90 0.026156 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, -2.1D-07, -5.3D-03, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408892 1 Pb dyy 27 -0.388364 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, -1.0D-06, -5.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130075 1 Pb dxy 24 -1.099653 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, 2.7D-05, -5.3D-03, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120419 1 Pb dxz 23 1.090303 1 Pb dxy 30 0.197931 1 Pb dxz 29 0.192609 1 Pb dxy 27 0.025002 1 Pb dzz Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, -2.3D-05, -5.3D-03, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782104 1 Pb dyy 27 -0.782075 1 Pb dzz 31 0.136667 1 Pb dyy 33 -0.136664 1 Pb dzz 26 0.042701 1 Pb dyz 24 0.035771 1 Pb dxz 23 0.033520 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, -9.2D-07, -5.3D-03, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242286 1 Pb dzz 32 0.240194 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, -6.7D-06, -1.1D-04, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, 1.3D-05, -5.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027516 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337425 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158994 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, -4.5D-05, -6.3D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093897 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, 2.4D-05, -1.1D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304420 2 Br pz 74 0.296184 2 Br py 78 0.254099 2 Br pz 77 0.247224 2 Br py 81 0.160728 2 Br pz 80 0.156379 2 Br py 121 0.077478 2 Br fxxz 120 0.075381 2 Br fxxy 72 -0.069976 2 Br pz 71 -0.068082 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, -1.4D-05, -1.0D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307784 2 Br py 75 -0.299456 2 Br pz 77 0.253254 2 Br py 78 -0.246402 2 Br pz 80 0.165852 2 Br py 81 -0.161365 2 Br pz 120 0.078244 2 Br fxxy 121 -0.076128 2 Br fxxz 71 -0.068625 2 Br py 72 0.066769 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, 4.2D-06, -5.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420461 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327820 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070485 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908320D-01 MO Center= -1.0D+00, 1.3D-06, -5.2D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074360 2 Br py 75 0.072361 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, 2.7D-06, -5.1D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243080 2 Br px 6 0.214784 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156594D-01 MO Center= -2.1D-01, -3.3D-06, -4.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665443 2 Br s 6 2.477149 1 Pb s 5 -1.604982 1 Pb s 19 -1.051942 1 Pb px 34 -0.916023 1 Pb dxx 106 -0.831478 2 Br dyy 108 -0.832205 2 Br dzz 82 -0.804801 2 Br px 65 0.789349 2 Br s 37 -0.741429 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970447D-02 MO Center= 2.1D+00, 1.1D-04, -1.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546246 1 Pb s 82 -1.141839 2 Br px 19 -1.012857 1 Pb px 5 -0.923015 1 Pb s 66 -0.850397 2 Br s 16 0.723928 1 Pb px 34 -0.659074 1 Pb dxx 37 -0.461409 1 Pb dyy 39 -0.462076 1 Pb dzz 103 0.428136 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224788D-02 MO Center= 1.6D+00, -9.7D-04, 9.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882049 2 Br py 84 -0.859189 2 Br pz 80 -0.638965 2 Br py 81 0.622423 2 Br pz 17 -0.533009 1 Pb py 18 0.519038 1 Pb pz 74 -0.516338 2 Br py 75 0.503029 2 Br pz 20 0.314862 1 Pb py 21 -0.306563 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731358D-02 MO Center= 2.0D+00, 1.1D-03, 9.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978718 2 Br pz 83 0.953212 2 Br py 81 -0.672172 2 Br pz 80 -0.654635 2 Br py 75 -0.578686 2 Br pz 74 -0.563536 2 Br py 18 -0.295607 1 Pb pz 17 -0.288049 1 Pb py 126 0.286929 2 Br fyyz 128 0.288116 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767857D-02 MO Center= -1.3D-01, 1.2D-04, -4.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505842 1 Pb px 16 -1.135907 1 Pb px 79 0.915283 2 Br px 82 -0.795427 2 Br px 65 0.732877 2 Br s 73 0.538562 2 Br px 103 -0.510773 2 Br dxx 6 -0.454351 1 Pb s 122 -0.398771 2 Br fxyy 124 -0.398843 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659260D-02 MO Center= -1.0D+00, -2.2D-04, -5.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239754 1 Pb py 21 -1.206705 1 Pb pz 17 -1.113964 1 Pb py 18 1.084281 1 Pb pz 83 -0.558882 2 Br py 84 0.544008 2 Br pz 35 -0.376784 1 Pb dxy 36 0.366705 1 Pb dxz 104 0.293136 2 Br dxy 105 -0.285305 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220607D-02 MO Center= -1.3D+00, -2.1D-04, -6.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164567 1 Pb pz 20 1.133468 1 Pb py 18 -1.060205 1 Pb pz 17 -1.031877 1 Pb py 36 -0.483867 1 Pb dxz 35 -0.470992 1 Pb dxy 105 0.351939 2 Br dxz 104 0.342572 2 Br dxy 84 -0.325529 2 Br pz 83 -0.316803 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239836D-02 MO Center= 1.0D+00, -1.1D-04, -1.6D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638449 1 Pb dxy 36 0.621975 1 Pb dxz 104 0.604215 2 Br dxy 17 0.598444 1 Pb py 105 -0.588589 2 Br dxz 18 -0.583099 1 Pb pz 20 -0.557424 1 Pb py 21 0.543192 1 Pb pz 83 0.421943 2 Br py 84 -0.411090 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134608D-02 MO Center= 8.9D-01, 2.0D-04, -1.6D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755450 1 Pb pz 18 0.738162 1 Pb pz 20 -0.735829 1 Pb py 17 0.719042 1 Pb py 36 -0.587214 1 Pb dxz 35 -0.572103 1 Pb dxy 105 0.543454 2 Br dxz 104 0.529505 2 Br dxy 84 0.460562 2 Br pz 83 0.448665 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598248D-05 MO Center= -6.0D-03, -9.3D-05, -3.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466057 1 Pb dyz 107 0.863345 2 Br dyz 6 0.697585 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206446 1 Pb dxx 32 -0.173033 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149501 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390483D-04 MO Center= -5.1D-03, 4.0D-05, -3.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727632 1 Pb dyy 39 -0.727741 1 Pb dzz 106 0.432071 2 Br dyy 108 -0.432077 2 Br dzz 25 -0.179223 1 Pb dyy 27 0.179223 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075348 1 Pb dyy 33 0.075292 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880651D-02 MO Center= 5.8D-02, -6.0D-06, -3.4D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982966 1 Pb s 65 -2.193717 2 Br s 37 -1.789119 1 Pb dyy 39 -1.785738 1 Pb dzz 5 -1.436229 1 Pb s 106 0.797295 2 Br dyy 108 0.796664 2 Br dzz 100 0.574313 2 Br dyy 102 0.574388 2 Br dzz 82 -0.560556 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173833D-02 MO Center= 1.0D+00, 1.2D-05, -1.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379501 2 Br dyz 38 -1.204700 1 Pb dyz 26 0.260871 1 Pb dyz 66 0.209885 2 Br s 95 0.181514 2 Br dyz 54 0.154738 1 Pb fxyz 89 -0.151082 2 Br dyz 79 0.128430 2 Br px 32 0.127466 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182314D-02 MO Center= 9.9D-01, -1.2D-05, -1.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689672 2 Br dyy 108 -0.689585 2 Br dzz 37 -0.598678 1 Pb dyy 39 0.598913 1 Pb dzz 25 0.136591 1 Pb dyy 27 -0.136601 1 Pb dzz 94 0.090789 2 Br dyy 96 -0.090784 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953045D-02 MO Center= 6.1D-01, -1.3D-05, -2.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113247 1 Pb s 34 -2.087853 1 Pb dxx 5 -1.642333 1 Pb s 37 -1.257705 1 Pb dyy 39 -1.258007 1 Pb dzz 16 1.162753 1 Pb px 66 1.154954 2 Br s 19 -1.113911 1 Pb px 103 -1.033013 2 Br dxx 65 0.852953 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090738D-01 MO Center= 9.2D-01, -2.1D-06, -1.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284019 1 Pb s 66 5.525126 2 Br s 5 -4.118058 1 Pb s 37 -3.367460 1 Pb dyy 39 -3.365891 1 Pb dzz 65 3.168473 2 Br s 34 -3.059850 1 Pb dxx 106 -2.371142 2 Br dyy 108 -2.372152 2 Br dzz 103 -1.730051 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347201D-01 MO Center= 4.8D-01, -3.2D-06, -2.7D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.383982 1 Pb dxy 36 -1.354835 1 Pb dxz 104 1.107733 2 Br dxy 105 -1.084619 2 Br dxz 83 -0.503783 2 Br py 84 0.493509 2 Br pz 20 0.473364 1 Pb py 21 -0.463664 1 Pb pz 74 0.433465 2 Br py 75 -0.425065 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347993D-01 MO Center= 6.0D-01, -1.2D-04, -2.6D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.331352 1 Pb dxz 35 1.303960 1 Pb dxy 105 1.100763 2 Br dxz 104 1.077891 2 Br dxy 84 -0.538796 2 Br pz 75 0.531124 2 Br pz 83 -0.527359 2 Br py 74 0.519434 2 Br py 21 0.500338 1 Pb pz 20 0.489762 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579266D-01 MO Center= 2.2D+00, 6.6D-05, -3.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513648 1 Pb s 34 -3.023558 1 Pb dxx 65 -2.974531 2 Br s 5 -2.628896 1 Pb s 73 2.272080 2 Br px 79 1.897346 2 Br px 103 1.871387 2 Br dxx 37 -1.813518 1 Pb dyy 39 -1.813433 1 Pb dzz 66 -1.797923 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850196D-01 MO Center= 1.9D+00, -1.3D-04, -2.5D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878798 2 Br py 81 -2.802943 2 Br pz 74 2.303827 2 Br py 75 -2.243137 2 Br pz 125 -1.580731 2 Br fyyy 127 -1.576147 2 Br fyzz 120 -1.543398 2 Br fxxy 126 1.534241 2 Br fyyz 128 1.539211 2 Br fzzz 121 1.502739 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884421D-01 MO Center= 1.8D+00, 2.2D-04, -3.2D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.848971 2 Br pz 80 2.773956 2 Br py 75 2.262454 2 Br pz 74 2.202867 2 Br py 126 -1.559605 2 Br fyyz 128 -1.555408 2 Br fzzz 121 -1.523201 2 Br fxxz 125 -1.514332 2 Br fyyy 127 -1.518887 2 Br fyzz 120 -1.483086 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827457D-01 MO Center= -4.4D-02, -2.8D-05, -3.7D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689411 1 Pb s 79 -5.439660 2 Br px 34 -5.096512 1 Pb dxx 5 -4.218083 1 Pb s 37 -2.800834 1 Pb dyy 39 -2.800945 1 Pb dzz 103 2.465475 2 Br dxx 73 -2.044309 2 Br px 122 1.968496 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, 2.6D-05, -3.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465805 1 Pb px 65 -2.657104 2 Br s 79 2.131302 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595447 1 Pb dxx 6 -1.255803 1 Pb s 5 1.012676 1 Pb s 100 0.781091 2 Br dyy 102 0.780646 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, 4.5D-05, -5.2D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109182 1 Pb pz 17 3.022944 1 Pb py 52 -1.588758 1 Pb fxxz 51 -1.544624 1 Pb fxxy 57 -1.259261 1 Pb fyyz 59 -1.238140 1 Pb fzzz 58 -1.226100 1 Pb fyzz 56 -1.203127 1 Pb fyyy 21 -1.012060 1 Pb pz 20 -0.984015 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, 9.0D-06, -5.3D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122957 1 Pb py 18 -3.036376 1 Pb pz 51 -1.653236 1 Pb fxxy 52 1.607471 1 Pb fxxz 58 -1.333371 1 Pb fyzz 57 1.300221 1 Pb fyyz 56 -1.288846 1 Pb fyyy 59 1.251924 1 Pb fzzz 20 -0.998251 1 Pb py 21 0.970550 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207365D-01 MO Center= 6.9D-01, -3.6D-05, -2.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248094 2 Br fxxy 121 -1.214517 2 Br fxxz 51 1.038951 1 Pb fxxy 104 1.017096 2 Br dxy 52 -1.010990 1 Pb fxxz 105 -0.989732 2 Br dxz 98 -0.760432 2 Br dxy 99 0.739973 2 Br dxz 74 -0.689278 2 Br py 75 0.670745 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, 1.9D-04, -3.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071595 1 Pb fxyz 123 -0.959543 2 Br fxyz 101 -0.948352 2 Br dyz 107 0.582763 2 Br dyz 44 0.480254 1 Pb fxyz 113 0.201434 2 Br fxyz 6 -0.190094 1 Pb s 16 -0.161701 1 Pb px 89 0.153747 2 Br dyz 79 -0.142428 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298107D-01 MO Center= 7.8D-01, -1.8D-04, -2.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207703 2 Br fxxz 120 1.175216 2 Br fxxy 105 1.063785 2 Br dxz 104 1.035201 2 Br dxy 52 1.007010 1 Pb fxxz 51 0.980001 1 Pb fxxy 99 -0.820453 2 Br dxz 98 -0.798418 2 Br dxy 75 -0.587965 2 Br pz 74 -0.572144 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, 2.8D-06, -3.8D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477736 1 Pb fxyy 55 -1.477816 1 Pb fxzz 100 -0.543184 2 Br dyy 102 0.543177 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473480 2 Br fxzz 106 0.349572 2 Br dyy 108 -0.349536 2 Br dzz 43 0.235087 1 Pb fxyy 45 -0.235100 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, 3.0D-05, -5.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625523 1 Pb fyyz 58 -1.499543 1 Pb fyzz 59 -0.518162 1 Pb fzzz 56 0.475551 1 Pb fyyy 47 0.267090 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084291 2 Br fyyz 49 -0.081929 1 Pb fzzz 127 -0.077432 2 Br fyzz 46 0.074924 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, 5.1D-06, -1.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699827 2 Br px 103 -2.543210 2 Br dxx 65 -2.326774 2 Br s 34 1.631221 1 Pb dxx 97 1.615429 2 Br dxx 53 -1.596851 1 Pb fxyy 55 -1.597251 1 Pb fxzz 50 -1.293821 1 Pb fxxx 6 1.223592 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, -1.1D-04, -5.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.511999 1 Pb fyzz 57 1.387635 1 Pb fyyz 56 -0.572482 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375294 2 Br dxz 98 0.365158 2 Br dxy 105 -0.363070 2 Br dxz 104 -0.353259 2 Br dxy 48 0.249759 1 Pb fyzz 47 0.228810 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713191D-01 MO Center= 1.7D+00, 7.5D-05, -7.4D-04, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090366 2 Br dyz 107 -1.752784 2 Br dyz 54 1.435447 1 Pb fxyz 123 -0.781108 2 Br fxyz 6 -0.526387 1 Pb s 65 -0.466434 2 Br s 89 -0.291255 2 Br dyz 16 0.231001 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226458 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, 9.3D-06, -1.1D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012734 2 Br dyy 102 -1.012670 2 Br dzz 106 -0.856313 2 Br dyy 108 0.856331 2 Br dzz 53 0.811910 1 Pb fxyy 55 -0.811881 1 Pb fxzz 122 -0.435003 2 Br fxyy 124 0.435043 2 Br fxzz 88 -0.140461 2 Br dyy 90 0.140457 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767567D-01 MO Center= 1.5D+00, 8.8D-05, -1.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494250 2 Br dxy 99 -1.454103 2 Br dxz 104 -1.332247 2 Br dxy 105 1.296457 2 Br dxz 74 -0.558372 2 Br py 75 0.543369 2 Br pz 51 0.469029 1 Pb fxxy 52 -0.456441 1 Pb fxxz 120 0.436459 2 Br fxxy 121 -0.424741 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, -9.7D-05, -1.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411868 2 Br dxz 98 1.373978 2 Br dxy 105 -1.250893 2 Br dxz 104 -1.217320 2 Br dxy 75 -0.643279 2 Br pz 74 -0.626015 2 Br py 58 -0.599583 1 Pb fyzz 57 -0.584619 1 Pb fyyz 52 0.569133 1 Pb fxxz 51 0.553846 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, 1.6D-05, -1.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406320 2 Br s 6 6.724194 1 Pb s 73 3.542123 2 Br px 97 -2.638954 2 Br dxx 5 -2.586228 1 Pb s 16 2.529314 1 Pb px 79 2.505684 2 Br px 64 -2.348156 2 Br s 66 2.274949 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 1.1D-07, 4.1D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681236 2 Br dyz 95 0.126646 2 Br dyz 90 0.029502 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, -1.1D-06, -5.3D-03, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406390 1 Pb dyy 27 -0.384930 1 Pb dzz 28 0.127951 1 Pb dxx 32 0.122797 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058948 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216231D+00 MO Center= -1.1D+00, -8.7D-07, -5.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134098 1 Pb dxy 24 -1.103568 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, -1.9D-06, -5.3D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794470 1 Pb dyy 27 -0.794471 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043363 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, 3.1D-06, -5.3D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138890 1 Pb dxz 23 1.108231 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, -1.2D-06, -5.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244338 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046014 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -6.5D-06, -1.1D-04, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395639D-01 MO Center= -9.8D-01, -6.5D-06, -5.1D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407751 1 Pb s 3 -0.716665 1 Pb s 5 0.490678 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, -2.0D-05, -9.7D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285133 2 Br py 75 -0.277467 2 Br pz 77 0.251368 2 Br py 78 -0.244610 2 Br pz 80 0.177665 2 Br py 81 -0.172888 2 Br pz 71 -0.077054 2 Br py 72 0.074982 2 Br pz 120 0.075345 2 Br fxxy 121 -0.073319 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, 1.9D-05, -7.5D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295708 2 Br pz 74 0.287757 2 Br py 78 0.249176 2 Br pz 77 0.242477 2 Br py 81 0.178837 2 Br pz 80 0.174029 2 Br py 72 -0.071731 2 Br pz 121 0.070184 2 Br fxxz 71 -0.069802 2 Br py 120 0.068297 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781602D-01 MO Center= 1.3D+00, -7.8D-06, -1.4D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315736 1 Pb px 76 -0.291412 2 Br px 6 -0.275464 1 Pb s 79 -0.216001 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148055 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912998D-01 MO Center= -1.0D+00, -1.3D-05, -5.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485422 1 Pb py 18 -0.472353 1 Pb pz 11 -0.287031 1 Pb py 12 0.279303 1 Pb pz 20 0.182699 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, 7.4D-05, -5.2D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629719 1 Pb py 12 -0.268171 1 Pb pz 11 -0.260953 1 Pb py 21 0.199581 1 Pb pz 20 0.194210 1 Pb py 15 0.184633 1 Pb pz 14 0.179664 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, -1.2D-04, -4.7D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929347 1 Pb s 16 0.677511 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303238 2 Br px 65 -0.261986 2 Br s 34 -0.246839 1 Pb dxx 37 -0.206926 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199715 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, 3.5D-04, -3.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882244 1 Pb s 66 -3.046596 2 Br s 5 -1.123646 1 Pb s 39 -1.099424 1 Pb dzz 37 -1.090554 1 Pb dyy 82 0.806824 2 Br px 34 -0.796618 1 Pb dxx 106 0.734262 2 Br dyy 108 0.733605 2 Br dzz 103 0.594922 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770482D-02 MO Center= 3.1D+00, -6.6D-04, 2.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759574 1 Pb s 66 1.462676 2 Br s 82 0.923784 2 Br px 5 -0.707411 1 Pb s 73 -0.671460 2 Br px 79 -0.638714 2 Br px 39 -0.631197 1 Pb dzz 37 -0.622740 1 Pb dyy 119 0.329529 2 Br fxxx 38 -0.310146 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303931D-02 MO Center= 1.7D+00, 9.2D-04, -1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920749 2 Br py 84 -0.894805 2 Br pz 80 -0.639855 2 Br py 81 0.621894 2 Br pz 74 -0.501351 2 Br py 75 0.487374 2 Br pz 17 -0.328800 1 Pb py 18 0.319735 1 Pb pz 125 0.255968 2 Br fyyy 127 0.256378 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288604D-02 MO Center= 1.6D+00, -6.4D-04, -1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919201 2 Br pz 83 0.893299 2 Br py 81 -0.582671 2 Br pz 80 -0.566184 2 Br py 36 0.455248 1 Pb dxz 35 0.442684 1 Pb dxy 75 -0.378182 2 Br pz 74 -0.367375 2 Br py 126 0.200827 2 Br fyyz 128 0.201672 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504794D-02 MO Center= -1.7D+00, 6.1D-04, -6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674330 1 Pb px 16 -0.892723 1 Pb px 103 -0.675654 2 Br dxx 79 0.606850 2 Br px 6 0.595845 1 Pb s 10 0.252893 1 Pb px 73 0.253167 2 Br px 66 0.239625 2 Br s 122 -0.237919 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683962D-02 MO Center= -1.3D+00, -4.2D-04, -5.8D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018621 1 Pb py 21 -0.991199 1 Pb pz 17 -0.821107 1 Pb py 18 0.799003 1 Pb pz 35 -0.621893 1 Pb dxy 36 0.605148 1 Pb dxz 104 0.344052 2 Br dxy 105 -0.334790 2 Br dxz 83 -0.267971 2 Br py 84 0.260753 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910108D-02 MO Center= -7.4D-01, 1.5D-03, -6.5D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793349 1 Pb dxz 35 0.772006 1 Pb dxy 21 -0.680991 1 Pb pz 20 -0.662675 1 Pb py 18 0.508755 1 Pb pz 17 0.495072 1 Pb py 105 -0.413990 2 Br dxz 104 -0.402847 2 Br dxy 81 0.266672 2 Br pz 80 0.259491 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805279D-02 MO Center= -6.9D-01, -1.4D-03, -2.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925901 1 Pb dyy 39 -0.925780 1 Pb dzz 106 0.236098 2 Br dyy 108 -0.236082 2 Br dzz 31 -0.201019 1 Pb dyy 33 0.201015 1 Pb dzz 25 -0.145016 1 Pb dyy 27 0.145017 1 Pb dzz 38 0.050672 1 Pb dyz 122 -0.035257 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572081D-02 MO Center= -3.8D-01, 1.5D-04, -3.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726848 1 Pb dyz 6 -1.283046 1 Pb s 5 0.831247 1 Pb s 66 -0.692269 2 Br s 39 0.603682 1 Pb dzz 82 0.576800 2 Br px 37 0.556447 1 Pb dyy 107 0.454404 2 Br dyz 32 -0.365958 1 Pb dyz 34 0.344868 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265525D-02 MO Center= 9.0D-01, -4.0D-04, -1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800187 1 Pb py 21 0.778651 1 Pb pz 17 0.730410 1 Pb py 18 -0.710752 1 Pb pz 35 -0.653357 1 Pb dxy 36 0.635766 1 Pb dxz 83 0.566656 2 Br py 84 -0.551401 2 Br pz 104 0.504658 2 Br dxy 105 -0.491072 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603949D-03 MO Center= 4.0D-01, 1.8D-04, -2.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014981 1 Pb pz 20 0.987661 1 Pb py 18 -0.838759 1 Pb pz 17 -0.816182 1 Pb py 84 -0.595431 2 Br pz 83 -0.579406 2 Br py 36 0.515111 1 Pb dxz 35 0.501249 1 Pb dxy 105 -0.364970 2 Br dxz 104 -0.355147 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904438D-02 MO Center= 2.7D-01, -5.6D-05, -3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364325 1 Pb s 65 -2.166019 2 Br s 37 -1.930692 1 Pb dyy 39 -1.922909 1 Pb dzz 5 -1.834215 1 Pb s 82 -0.799138 2 Br px 16 0.685382 1 Pb px 100 0.484057 2 Br dyy 102 0.484041 2 Br dzz 64 0.463064 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985207D-02 MO Center= 1.7D+00, 2.6D-06, -6.2D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792098 2 Br dyy 108 -0.792125 2 Br dzz 37 -0.419813 1 Pb dyy 39 0.419833 1 Pb dzz 94 0.099086 2 Br dyy 96 -0.099090 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086430 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143030D-02 MO Center= 1.5D+00, 1.5D-05, -8.9D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532553 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549463 2 Br s 6 -0.435431 1 Pb s 66 0.321232 2 Br s 106 -0.231960 2 Br dyy 37 0.217164 1 Pb dyy 39 0.192809 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190051 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238644D-02 MO Center= 1.5D+00, -1.3D-04, -2.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173846 1 Pb s 66 2.088423 2 Br s 65 1.883705 2 Br s 103 -1.779153 2 Br dxx 34 -1.572034 1 Pb dxx 5 -1.334354 1 Pb s 16 1.247610 1 Pb px 19 -1.095871 1 Pb px 37 -0.969956 1 Pb dyy 39 -0.967650 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135700D-01 MO Center= 1.1D+00, -4.2D-04, -2.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687271 1 Pb s 66 5.584685 2 Br s 5 -3.648417 1 Pb s 65 3.293723 2 Br s 37 -2.915223 1 Pb dyy 39 -2.912783 1 Pb dzz 34 -2.700653 1 Pb dxx 106 -2.466782 2 Br dyy 108 -2.468378 2 Br dzz 103 -1.598276 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137572D-01 MO Center= 8.5D-01, -1.8D-04, -2.3D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405949 1 Pb dxz 35 1.368083 1 Pb dxy 105 1.350922 2 Br dxz 104 1.314553 2 Br dxy 84 -0.473850 2 Br pz 83 -0.461095 2 Br py 21 0.441063 1 Pb pz 20 0.429176 1 Pb py 30 -0.276705 1 Pb dxz 29 -0.269253 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200472D-01 MO Center= 7.6D-01, 4.8D-04, -2.8D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374992 1 Pb dxy 36 -1.337952 1 Pb dxz 104 1.295472 2 Br dxy 105 -1.260563 2 Br dxz 83 -0.506277 2 Br py 20 0.491867 1 Pb py 84 0.492637 2 Br pz 21 -0.478622 1 Pb pz 74 0.332832 2 Br py 75 -0.323864 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432830D-01 MO Center= 1.4D+00, 2.0D-05, -1.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142457 1 Pb s 34 -4.186138 1 Pb dxx 5 -3.801675 1 Pb s 37 -2.587684 1 Pb dyy 39 -2.585862 1 Pb dzz 65 -2.028223 2 Br s 103 1.889646 2 Br dxx 73 1.670258 2 Br px 66 -1.334035 2 Br s 82 -1.190318 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, -2.6D-04, 2.3D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880105 2 Br py 81 -2.802359 2 Br pz 74 2.258309 2 Br py 75 -2.197346 2 Br pz 125 -1.576734 2 Br fyyy 127 -1.574685 2 Br fyzz 126 1.532005 2 Br fyyz 128 1.534229 2 Br fzzz 120 -1.514457 2 Br fxxy 121 1.473576 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, 3.9D-04, 3.1D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912311 2 Br pz 80 2.833712 2 Br py 75 2.304314 2 Br pz 74 2.242126 2 Br py 126 -1.602207 2 Br fyyz 128 -1.599871 2 Br fzzz 125 -1.556628 2 Br fyyy 127 -1.559164 2 Br fyzz 121 -1.538773 2 Br fxxz 120 -1.497244 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723842D-01 MO Center= 2.3D-01, -4.7D-05, -3.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194972 1 Pb s 79 -5.768378 2 Br px 34 -4.828812 1 Pb dxx 5 -4.159319 1 Pb s 37 -2.688455 1 Pb dyy 39 -2.687336 1 Pb dzz 73 -2.681231 2 Br px 103 2.405440 2 Br dxx 119 2.345047 2 Br fxxx 122 2.277001 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174656D-01 MO Center= -1.1D+00, -4.3D-05, -5.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377610 1 Pb pz 17 3.286702 1 Pb py 52 -1.752403 1 Pb fxxz 51 -1.705228 1 Pb fxxy 59 -1.575811 1 Pb fzzz 56 -1.536895 1 Pb fyyy 57 -1.451657 1 Pb fyyz 58 -1.402144 1 Pb fyzz 21 -1.219748 1 Pb pz 20 -1.186929 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, 1.0D-04, -3.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177953 1 Pb px 79 3.413615 2 Br px 6 -3.253136 1 Pb s 65 -3.223347 2 Br s 34 2.886445 1 Pb dxx 50 -2.014229 1 Pb fxxx 5 1.939945 1 Pb s 53 -1.164809 1 Pb fxyy 55 -1.167699 1 Pb fxzz 122 -1.041808 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490283D-01 MO Center= -1.1D+00, -4.9D-07, -5.3D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269553 1 Pb py 18 -3.181600 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.643010 1 Pb fxxz 58 -1.564098 1 Pb fyzz 57 1.536258 1 Pb fyyz 56 -1.395084 1 Pb fyyy 59 1.352811 1 Pb fzzz 20 -1.109818 1 Pb py 21 1.079964 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, -2.7D-04, -2.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314640 2 Br fxxy 121 -1.279267 2 Br fxxz 51 1.082063 1 Pb fxxy 52 -1.052944 1 Pb fxxz 104 0.952902 2 Br dxy 105 -0.927259 2 Br dxz 74 -0.827273 2 Br py 75 0.805016 2 Br pz 98 -0.778427 2 Br dxy 99 0.757483 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, 4.4D-04, -1.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303276 2 Br fxxz 120 1.268226 2 Br fxxy 105 1.078553 2 Br dxz 104 1.049554 2 Br dxy 52 0.982834 1 Pb fxxz 99 -0.961848 2 Br dxz 51 0.956408 1 Pb fxxy 98 -0.935981 2 Br dxy 75 -0.822798 2 Br pz 74 -0.800668 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, -5.9D-05, -3.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853770 1 Pb px 54 2.541370 1 Pb fxyz 79 1.593386 2 Br px 103 -1.275087 2 Br dxx 53 -1.115662 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046254 1 Pb fxzz 34 0.950536 1 Pb dxx 101 -0.910483 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, 2.6D-05, -3.5D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426665 1 Pb fxyy 55 -1.426698 1 Pb fxzz 100 -0.603048 2 Br dyy 102 0.603051 2 Br dzz 122 -0.481660 2 Br fxyy 124 0.481643 2 Br fxzz 106 0.396002 2 Br dyy 108 -0.395988 2 Br dzz 43 0.217641 1 Pb fxyy 45 -0.217646 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, -4.0D-05, -2.4D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004615 1 Pb px 6 3.090742 1 Pb s 79 2.042430 2 Br px 103 -1.839629 2 Br dxx 55 -1.537348 1 Pb fxzz 53 -1.503111 1 Pb fxyy 65 -1.348769 2 Br s 5 -1.268899 1 Pb s 54 -1.254751 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730657D-01 MO Center= -8.1D-01, -1.1D-04, -4.9D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475745 1 Pb fyyz 58 -1.350968 1 Pb fyzz 59 -0.586258 1 Pb fzzz 56 0.547340 1 Pb fyyy 98 0.468439 2 Br dxy 99 -0.455546 2 Br dxz 104 -0.414915 2 Br dxy 105 0.403496 2 Br dxz 47 0.227010 1 Pb fyyz 48 -0.207284 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731588D-01 MO Center= -8.9D-01, -9.6D-05, -5.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630850 1 Pb fyzz 57 1.507935 1 Pb fyyz 56 -0.463121 1 Pb fyyy 59 -0.419845 1 Pb fzzz 99 0.378575 2 Br dxz 98 0.368050 2 Br dxy 105 -0.331579 2 Br dxz 104 -0.322358 2 Br dxy 48 0.260798 1 Pb fyzz 47 0.241624 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796836D-01 MO Center= 1.4D+00, 1.2D-04, -1.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984952 2 Br dyy 102 -0.984930 2 Br dzz 53 0.885616 1 Pb fxyy 55 -0.885750 1 Pb fxzz 106 -0.824716 2 Br dyy 108 0.824819 2 Br dzz 122 -0.493263 2 Br fxyy 124 0.493280 2 Br fxzz 43 0.137836 1 Pb fxyy 45 -0.137859 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802384D-01 MO Center= 1.4D+00, 8.7D-05, -1.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931856 2 Br dyz 54 1.793341 1 Pb fxyz 107 -1.621116 2 Br dyz 123 -0.998299 2 Br fxyz 6 -0.552492 1 Pb s 16 -0.461736 1 Pb px 65 0.300696 2 Br s 44 0.277872 1 Pb fxyz 89 -0.263974 2 Br dyz 97 -0.258350 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, -6.1D-05, -1.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446854 2 Br dxy 99 -1.407847 2 Br dxz 104 -1.191153 2 Br dxy 105 1.159035 2 Br dxz 56 -0.487989 1 Pb fyyy 59 0.488944 1 Pb fzzz 74 -0.456991 2 Br py 51 0.453086 1 Pb fxxy 75 0.444669 2 Br pz 52 -0.440857 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938488D-01 MO Center= 1.2D+00, 2.4D-05, -1.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365066 2 Br dxz 98 1.328279 2 Br dxy 105 -1.106116 2 Br dxz 104 -1.076315 2 Br dxy 58 -0.706563 1 Pb fyzz 57 -0.692425 1 Pb fyyz 121 0.608328 2 Br fxxz 120 0.591943 2 Br fxxy 52 0.571596 1 Pb fxxz 51 0.556196 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963944D-01 MO Center= 1.3D+00, -4.0D-05, -1.8D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458586 2 Br s 73 3.955720 2 Br px 6 2.798810 1 Pb s 97 -2.640614 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038076 2 Br s 66 2.021810 2 Br s 79 1.834956 2 Br px 106 -1.772815 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 -0.010000 0.000002 0.000001 0.000010 2 Br 3.955174 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 523.8 date: Fri May 13 12:16:32 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals Total DFT energy = -2766.675632987813 One electron energy = -4163.171308705074 Coulomb energy = 1374.486439281916 Exchange-Corr. energy = -107.041688296669 Nuclear repulsion energy = 129.050924732014 Numeric. integr. density = 55.999999788369 Total iterative time = 10.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090438D+00 MO Center= 2.1D+00, 3.0D-08, 3.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680475 2 Br dyz 95 0.128942 2 Br dyz 90 0.026157 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217935D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.798760 1 Pb dxx 26 0.753200 1 Pb dyz 25 -0.408764 1 Pb dyy 27 -0.388209 1 Pb dzz 28 0.130530 1 Pb dxx 32 0.122385 1 Pb dyz 31 -0.069312 1 Pb dyy 33 -0.065972 1 Pb dzz 63 0.027593 2 Br s 6 0.027411 1 Pb s Vector 20 Occ=1.000000D+00 E=-1.217309D+00 MO Center= -1.1D+00, 2.2D-08, 2.3D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130088 1 Pb dxy 24 -1.099670 1 Pb dxz 29 0.185104 1 Pb dxy 30 -0.180122 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209429D+00 MO Center= -1.1D+00, 1.6D-07, 1.7D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.121004 1 Pb dxz 23 1.090831 1 Pb dxy 30 0.198014 1 Pb dxz 29 0.192684 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209386D+00 MO Center= -1.1D+00, 3.8D-08, 3.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782477 1 Pb dyy 27 -0.782477 1 Pb dzz 31 0.136728 1 Pb dyy 33 -0.136729 1 Pb dzz 26 0.042706 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206257D+00 MO Center= -1.1D+00, 2.2D-08, 2.2D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.374772 1 Pb dyz 22 -0.421343 1 Pb dxx 27 0.242622 1 Pb dzz 32 0.240093 1 Pb dyz 25 0.205107 1 Pb dyy 6 -0.080831 1 Pb s 28 -0.068325 1 Pb dxx 33 0.050043 1 Pb dzz 5 0.045476 1 Pb s 31 0.043491 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068431D+00 MO Center= 2.0D+00, -1.4D-06, -1.4D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583786 2 Br s 64 0.357559 2 Br s 6 0.138006 1 Pb s 97 0.103045 2 Br dxx 100 0.073397 2 Br dyy 102 0.073374 2 Br dzz 22 -0.052222 1 Pb dxx 91 0.048411 2 Br dxx 62 -0.047580 2 Br s 103 0.038597 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.014841D-01 MO Center= -9.3D-01, 1.6D-06, 1.6D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027521 1 Pb s 3 -0.686657 1 Pb s 5 0.612152 1 Pb s 2 0.443162 1 Pb s 4 -0.337517 1 Pb s 37 -0.163536 1 Pb dyy 39 -0.162961 1 Pb dzz 34 -0.158995 1 Pb dxx 1 -0.122252 1 Pb s 63 -0.056948 2 Br s Vector 26 Occ=1.000000D+00 E=-6.167915D-01 MO Center= 1.8D+00, -3.0D-06, -3.1D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436079 2 Br px 76 0.340598 2 Br px 5 0.236510 1 Pb s 79 0.185713 2 Br px 3 -0.158881 1 Pb s 2 0.102336 1 Pb s 10 0.093333 1 Pb px 119 0.087370 2 Br fxxx 6 0.084959 1 Pb s 70 -0.082817 2 Br px Vector 27 Occ=1.000000D+00 E=-5.659648D-01 MO Center= 2.0D+00, 2.6D-06, 2.7D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304470 2 Br pz 74 0.296268 2 Br py 78 0.254072 2 Br pz 77 0.247227 2 Br py 81 0.160866 2 Br pz 80 0.156533 2 Br py 121 0.077424 2 Br fxxz 120 0.075337 2 Br fxxy 72 -0.069947 2 Br pz 71 -0.068062 2 Br py Vector 28 Occ=1.000000D+00 E=-5.655839D-01 MO Center= 2.0D+00, -4.4D-07, -4.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307850 2 Br py 75 -0.299556 2 Br pz 77 0.253220 2 Br py 78 -0.246399 2 Br pz 80 0.165970 2 Br py 81 -0.161499 2 Br pz 120 0.078174 2 Br fxxy 121 -0.076068 2 Br fxxz 71 -0.068584 2 Br py 72 0.066737 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378884D-01 MO Center= -9.9D-01, 1.5D-06, 1.6D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432107 1 Pb pz 17 0.420484 1 Pb py 12 -0.336914 1 Pb pz 11 -0.327846 1 Pb py 15 0.236362 1 Pb pz 14 0.230000 1 Pb py 21 0.092694 1 Pb pz 20 0.090196 1 Pb py 9 0.071510 1 Pb pz 75 -0.070125 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908857D-01 MO Center= -1.0D+00, 1.5D-06, 1.6D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369787 1 Pb py 18 -0.359820 1 Pb pz 11 -0.302200 1 Pb py 12 0.294065 1 Pb pz 20 0.184487 1 Pb py 21 -0.179528 1 Pb pz 14 0.173127 1 Pb py 15 -0.168467 1 Pb pz 74 -0.074090 2 Br py 75 0.072099 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.674038D-01 MO Center= -9.8D-01, 4.5D-06, 4.7D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543977 1 Pb px 10 -0.425154 1 Pb px 19 0.320754 1 Pb px 13 0.248739 1 Pb px 73 0.242231 2 Br px 6 0.214758 1 Pb s 79 0.138850 2 Br px 64 -0.112341 2 Br s 76 0.100698 2 Br px 53 0.097778 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.155923D-01 MO Center= -2.1D-01, -3.7D-06, -3.8D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.664719 2 Br s 6 2.472874 1 Pb s 5 -1.602340 1 Pb s 19 -1.054529 1 Pb px 34 -0.913964 1 Pb dxx 106 -0.832328 2 Br dyy 108 -0.833052 2 Br dzz 82 -0.806089 2 Br px 65 0.791114 2 Br s 37 -0.739376 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.966214D-02 MO Center= 2.1D+00, -1.1D-04, -1.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.539523 1 Pb s 82 -1.139097 2 Br px 19 -1.015138 1 Pb px 5 -0.919074 1 Pb s 66 -0.856046 2 Br s 16 0.727079 1 Pb px 34 -0.655409 1 Pb dxx 37 -0.458924 1 Pb dyy 39 -0.459592 1 Pb dzz 103 0.428946 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.219884D-02 MO Center= 1.6D+00, -1.4D-06, -1.3D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.881417 2 Br py 84 -0.858559 2 Br pz 80 -0.639055 2 Br py 81 0.622503 2 Br pz 17 -0.534075 1 Pb py 18 0.520075 1 Pb pz 74 -0.516864 2 Br py 75 0.503534 2 Br pz 20 0.316183 1 Pb py 21 -0.307851 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.726602D-02 MO Center= 2.0D+00, 1.2D-04, 1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978038 2 Br pz 83 0.952540 2 Br py 81 -0.672186 2 Br pz 80 -0.654640 2 Br py 75 -0.579076 2 Br pz 74 -0.563910 2 Br py 18 -0.296200 1 Pb pz 17 -0.288617 1 Pb py 126 0.286998 2 Br fyyz 128 0.288181 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.763245D-02 MO Center= -1.2D-01, -2.6D-05, -2.7D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.501313 1 Pb px 16 -1.136545 1 Pb px 79 0.915631 2 Br px 82 -0.798627 2 Br px 65 0.733040 2 Br s 73 0.539282 2 Br px 103 -0.509540 2 Br dxx 6 -0.445675 1 Pb s 122 -0.398682 2 Br fxyy 124 -0.398755 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.661369D-02 MO Center= -1.0D+00, 3.5D-07, 4.7D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.238764 1 Pb py 21 -1.205752 1 Pb pz 17 -1.113975 1 Pb py 18 1.084301 1 Pb pz 83 -0.557854 2 Br py 84 0.543015 2 Br pz 35 -0.377765 1 Pb dxy 36 0.367661 1 Pb dxz 104 0.293031 2 Br dxy 105 -0.285204 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.221733D-02 MO Center= -1.3D+00, 4.3D-06, 4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164377 1 Pb pz 20 1.133287 1 Pb py 18 -1.061230 1 Pb pz 17 -1.032877 1 Pb py 36 -0.484433 1 Pb dxz 35 -0.471547 1 Pb dxy 105 0.351485 2 Br dxz 104 0.342131 2 Br dxy 84 -0.324154 2 Br pz 83 -0.315464 2 Br py Vector 39 Occ=0.000000D+00 E=-1.244790D-02 MO Center= 1.0D+00, 8.3D-06, 8.5D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.639106 1 Pb dxy 36 0.622621 1 Pb dxz 104 0.603819 2 Br dxy 17 0.596625 1 Pb py 105 -0.588208 2 Br dxz 18 -0.581325 1 Pb pz 20 -0.556642 1 Pb py 21 0.542427 1 Pb pz 83 0.423826 2 Br py 84 -0.412924 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.139965D-02 MO Center= 9.0D-01, 4.0D-05, 4.1D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.754071 1 Pb pz 18 0.735986 1 Pb pz 20 -0.734489 1 Pb py 17 0.716924 1 Pb py 36 -0.587944 1 Pb dxz 35 -0.572812 1 Pb dxy 105 0.543319 2 Br dxz 104 0.529371 2 Br dxy 84 0.462174 2 Br pz 83 0.450236 2 Br py Vector 41 Occ=0.000000D+00 E= 1.091210D-04 MO Center= -1.2D-02, -2.1D-05, -2.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.469704 1 Pb dyz 107 0.860462 2 Br dyz 6 0.698577 1 Pb s 26 -0.344978 1 Pb dyz 5 -0.284837 1 Pb s 34 -0.206758 1 Pb dxx 32 -0.173507 1 Pb dyz 123 -0.150970 2 Br fxyz 37 -0.149546 1 Pb dyy 95 0.115072 2 Br dyz Vector 42 Occ=0.000000D+00 E= 7.857088D-04 MO Center= -1.1D-02, -9.0D-06, -9.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.729424 1 Pb dyy 39 -0.729527 1 Pb dzz 106 0.430652 2 Br dyy 108 -0.430656 2 Br dzz 25 -0.179555 1 Pb dyy 27 0.179556 1 Pb dzz 122 -0.076374 2 Br fxyy 124 0.076371 2 Br fxzz 31 -0.075534 1 Pb dyy 33 0.075482 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.864039D-02 MO Center= 5.7D-02, 4.6D-07, 4.7D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.966147 1 Pb s 65 -2.183657 2 Br s 37 -1.785926 1 Pb dyy 39 -1.782549 1 Pb dzz 5 -1.431127 1 Pb s 106 0.792374 2 Br dyy 108 0.791761 2 Br dzz 100 0.571293 2 Br dyy 102 0.571369 2 Br dzz 82 -0.563201 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173719D-02 MO Center= 1.0D+00, 3.7D-06, 3.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.381530 2 Br dyz 38 -1.199939 1 Pb dyz 26 0.260028 1 Pb dyz 66 0.209131 2 Br s 95 0.181794 2 Br dyz 54 0.154447 1 Pb fxyz 89 -0.151272 2 Br dyz 32 0.126803 1 Pb dyz 79 0.127217 2 Br px 103 -0.119963 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182392D-02 MO Center= 1.0D+00, 2.7D-06, 2.8D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.690679 2 Br dyy 108 -0.690571 2 Br dzz 37 -0.596302 1 Pb dyy 39 0.596555 1 Pb dzz 25 0.136152 1 Pb dyy 27 -0.136164 1 Pb dzz 94 0.090927 2 Br dyy 96 -0.090920 2 Br dzz 53 0.079155 1 Pb fxyy 55 -0.079156 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.907499D-02 MO Center= 6.0D-01, -6.0D-06, -6.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.162710 1 Pb s 34 -2.101952 1 Pb dxx 5 -1.662973 1 Pb s 37 -1.276558 1 Pb dyy 39 -1.276840 1 Pb dzz 66 1.179270 2 Br s 16 1.161169 1 Pb px 19 -1.116048 1 Pb px 103 -1.035941 2 Br dxx 65 0.851157 2 Br s Vector 47 Occ=0.000000D+00 E= 1.092609D-01 MO Center= 9.3D-01, 8.1D-06, 8.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.245538 1 Pb s 66 5.520834 2 Br s 5 -4.104055 1 Pb s 37 -3.355780 1 Pb dyy 39 -3.354223 1 Pb dzz 65 3.170970 2 Br s 34 -3.046317 1 Pb dxx 106 -2.373652 2 Br dyy 108 -2.374649 2 Br dzz 103 -1.725092 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.345259D-01 MO Center= 4.8D-01, -1.5D-06, -1.6D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.383120 1 Pb dxy 36 -1.352092 1 Pb dxz 104 1.107474 2 Br dxy 105 -1.082795 2 Br dxz 83 -0.500767 2 Br py 84 0.489789 2 Br pz 20 0.472941 1 Pb py 21 -0.462535 1 Pb pz 74 0.427045 2 Br py 75 -0.418027 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.346213D-01 MO Center= 6.0D-01, -8.4D-06, -8.7D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.330722 1 Pb dxz 35 1.301357 1 Pb dxy 105 1.100704 2 Br dxz 104 1.076242 2 Br dxy 84 -0.535791 2 Br pz 75 0.524903 2 Br pz 83 -0.523699 2 Br py 74 0.512730 2 Br py 21 0.499913 1 Pb pz 20 0.488668 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579453D-01 MO Center= 2.2D+00, -1.6D-05, -1.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.520922 1 Pb s 34 -3.019648 1 Pb dxx 65 -2.981522 2 Br s 5 -2.632197 1 Pb s 73 2.272665 2 Br px 79 1.901817 2 Br px 103 1.872074 2 Br dxx 37 -1.816039 1 Pb dyy 39 -1.815951 1 Pb dzz 66 -1.795878 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850928D-01 MO Center= 1.9D+00, -4.7D-07, -4.7D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878608 2 Br py 81 -2.802747 2 Br pz 74 2.305201 2 Br py 75 -2.244465 2 Br pz 125 -1.581282 2 Br fyyy 127 -1.576732 2 Br fyzz 120 -1.544005 2 Br fxxy 126 1.534807 2 Br fyyz 128 1.539740 2 Br fzzz 121 1.503323 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884916D-01 MO Center= 1.8D+00, 1.6D-05, 1.7D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849199 2 Br pz 80 2.774160 2 Br py 75 2.264235 2 Br pz 74 2.204587 2 Br py 126 -1.560402 2 Br fyyz 128 -1.556236 2 Br fzzz 121 -1.524083 2 Br fxxz 125 -1.515129 2 Br fyyy 127 -1.519651 2 Br fyzz 120 -1.483935 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.825762D-01 MO Center= -4.3D-02, -6.7D-06, -6.9D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.707517 1 Pb s 79 -5.427605 2 Br px 34 -5.091837 1 Pb dxx 5 -4.218980 1 Pb s 37 -2.798612 1 Pb dyy 39 -2.798717 1 Pb dzz 103 2.442895 2 Br dxx 73 -2.053317 2 Br px 122 1.971001 2 Br fxyy 124 1.971442 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401258D-01 MO Center= 1.8D-02, -3.2D-06, -3.3D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.452929 1 Pb px 65 -2.644741 2 Br s 79 2.080007 2 Br px 50 -1.704658 1 Pb fxxx 34 1.566830 1 Pb dxx 6 -1.234257 1 Pb s 5 1.000337 1 Pb s 100 0.779690 2 Br dyy 102 0.779248 2 Br dzz 122 -0.756897 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716343D-01 MO Center= -1.0D+00, 8.7D-07, 8.9D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.108921 1 Pb pz 17 3.022738 1 Pb py 52 -1.585594 1 Pb fxxz 51 -1.541571 1 Pb fxxy 57 -1.259719 1 Pb fyyz 59 -1.238902 1 Pb fzzz 58 -1.226538 1 Pb fyzz 56 -1.203897 1 Pb fyyy 21 -1.011427 1 Pb pz 20 -0.983415 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772458D-01 MO Center= -1.0D+00, 1.2D-07, 1.3D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.123084 1 Pb py 18 -3.036555 1 Pb pz 51 -1.649497 1 Pb fxxy 52 1.603866 1 Pb fxxz 58 -1.334431 1 Pb fyzz 57 1.301271 1 Pb fyyz 56 -1.289954 1 Pb fyyy 59 1.253024 1 Pb fzzz 20 -0.997631 1 Pb py 21 0.969965 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.211574D-01 MO Center= 6.7D-01, 1.7D-06, 1.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.253017 2 Br fxxy 121 -1.219320 2 Br fxxz 51 1.052517 1 Pb fxxy 52 -1.024198 1 Pb fxxz 104 1.002556 2 Br dxy 105 -0.975590 2 Br dxz 98 -0.746951 2 Br dxy 99 0.726858 2 Br dxz 74 -0.694585 2 Br py 75 0.675912 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.279546D-01 MO Center= -3.1D-01, 4.9D-06, 5.0D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.073724 1 Pb fxyz 101 -0.948996 2 Br dyz 123 -0.952627 2 Br fxyz 107 0.583894 2 Br dyz 44 0.480660 1 Pb fxyz 113 0.200467 2 Br fxyz 6 -0.189806 1 Pb s 16 -0.162477 1 Pb px 89 0.153690 2 Br dyz 79 -0.142165 2 Br px Vector 59 Occ=0.000000D+00 E= 4.303073D-01 MO Center= 7.6D-01, -2.7D-06, -2.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.212589 2 Br fxxz 120 1.179973 2 Br fxxy 105 1.049962 2 Br dxz 52 1.018927 1 Pb fxxz 104 1.021723 2 Br dxy 51 0.991537 1 Pb fxxy 99 -0.807797 2 Br dxz 98 -0.786073 2 Br dxy 75 -0.593158 2 Br pz 74 -0.577197 2 Br py Vector 60 Occ=0.000000D+00 E= 4.330753D-01 MO Center= -1.5D-01, -2.8D-06, -2.8D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.478955 1 Pb fxyy 55 -1.479046 1 Pb fxzz 100 -0.543206 2 Br dyy 102 0.543204 2 Br dzz 122 -0.470236 2 Br fxyy 124 0.470228 2 Br fxzz 106 0.349856 2 Br dyy 108 -0.349820 2 Br dzz 43 0.235296 1 Pb fxyy 45 -0.235311 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.472923D-01 MO Center= -1.0D+00, 1.7D-06, 1.7D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625848 1 Pb fyyz 58 -1.499877 1 Pb fyzz 59 -0.517812 1 Pb fzzz 56 0.475185 1 Pb fyyy 47 0.267160 1 Pb fyyz 48 -0.246715 1 Pb fyzz 126 0.082758 2 Br fyyz 49 -0.081895 1 Pb fzzz 127 -0.075983 2 Br fyzz 46 0.074886 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.557147D-01 MO Center= 1.2D+00, 1.0D-05, 1.0D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.316407 1 Pb px 79 2.691316 2 Br px 103 -2.538924 2 Br dxx 65 -2.289954 2 Br s 34 1.627765 1 Pb dxx 97 1.609686 2 Br dxx 53 -1.594142 1 Pb fxyy 55 -1.594483 1 Pb fxzz 50 -1.290765 1 Pb fxxx 6 1.195857 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629527D-01 MO Center= -8.8D-01, -5.0D-06, -5.1D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.511946 1 Pb fyzz 57 1.387687 1 Pb fyyz 56 -0.571090 1 Pb fyyy 59 -0.531518 1 Pb fzzz 99 0.379614 2 Br dxz 98 0.369352 2 Br dxy 105 -0.368031 2 Br dxz 104 -0.358080 2 Br dxy 48 0.249741 1 Pb fyzz 47 0.228806 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.716157D-01 MO Center= 1.7D+00, 1.3D-06, 1.3D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090324 2 Br dyz 107 -1.751978 2 Br dyz 54 1.438307 1 Pb fxyz 123 -0.776221 2 Br fxyz 6 -0.527653 1 Pb s 65 -0.461708 2 Br s 89 -0.291337 2 Br dyz 44 0.229681 1 Pb fxyz 5 0.226477 1 Pb s 16 0.224024 1 Pb px Vector 65 Occ=0.000000D+00 E= 4.733755D-01 MO Center= 1.5D+00, -6.4D-06, -6.6D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012787 2 Br dyy 102 -1.012737 2 Br dzz 106 -0.855928 2 Br dyy 108 0.855965 2 Br dzz 53 0.813014 1 Pb fxyy 55 -0.813013 1 Pb fxzz 122 -0.432229 2 Br fxyy 124 0.432279 2 Br fxzz 88 -0.140518 2 Br dyy 90 0.140517 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.764487D-01 MO Center= 1.5D+00, 3.2D-06, 3.2D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.500368 2 Br dxy 99 -1.460075 2 Br dxz 104 -1.339347 2 Br dxy 105 1.303378 2 Br dxz 74 -0.548968 2 Br py 75 0.534224 2 Br pz 51 0.460011 1 Pb fxxy 52 -0.447679 1 Pb fxxz 120 0.421450 2 Br fxxy 121 -0.410137 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.813179D-01 MO Center= 1.3D+00, -1.1D-05, -1.1D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.417399 2 Br dxz 98 1.379350 2 Br dxy 105 -1.257101 2 Br dxz 104 -1.223355 2 Br dxy 75 -0.635297 2 Br pz 74 -0.618243 2 Br py 58 -0.599345 1 Pb fyzz 57 -0.584118 1 Pb fyyz 52 0.562452 1 Pb fxxz 51 0.547335 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.864162D-01 MO Center= 9.5D-01, 8.4D-07, 8.6D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.361452 2 Br s 6 6.749709 1 Pb s 73 3.546231 2 Br px 97 -2.632041 2 Br dxx 5 -2.601263 1 Pb s 16 2.512785 1 Pb px 79 2.496685 2 Br px 64 -2.333405 2 Br s 66 2.266909 2 Br s 119 -2.236570 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.089856D+00 MO Center= 2.1D+00, 3.3D-08, 3.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681237 2 Br dyz 95 0.126648 2 Br dyz 90 0.029461 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216754D+00 MO Center= -1.1D+00, 2.3D-08, 2.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791401 1 Pb dxx 26 0.786635 1 Pb dyz 25 -0.406358 1 Pb dyy 27 -0.384890 1 Pb dzz 28 0.127911 1 Pb dxx 32 0.122847 1 Pb dyz 31 -0.062293 1 Pb dyy 33 -0.058941 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216306D+00 MO Center= -1.1D+00, 3.9D-08, 4.1D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134105 1 Pb dxy 24 -1.103577 1 Pb dxz 29 0.177570 1 Pb dxy 30 -0.172790 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199533D+00 MO Center= -1.1D+00, 8.5D-08, 8.6D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794473 1 Pb dyy 27 -0.794473 1 Pb dzz 31 0.118051 1 Pb dyy 33 -0.118051 1 Pb dzz 26 0.043363 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199170D+00 MO Center= -1.1D+00, 2.5D-07, 2.5D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138897 1 Pb dxz 23 1.108240 1 Pb dxy 30 0.170099 1 Pb dxz 29 0.165520 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194398D+00 MO Center= -1.1D+00, 4.6D-08, 4.7D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378384 1 Pb dyz 22 -0.457190 1 Pb dxx 27 0.244445 1 Pb dzz 25 0.206828 1 Pb dyy 32 0.203308 1 Pb dyz 6 -0.093699 1 Pb s 28 -0.058718 1 Pb dxx 33 0.046031 1 Pb dzz 31 0.040483 1 Pb dyy 3 0.026933 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.003684D+00 MO Center= 2.0D+00, -4.7D-07, -4.8D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600864 2 Br s 65 0.305753 2 Br s 64 0.265343 2 Br s 5 0.042857 1 Pb s 22 -0.042240 1 Pb dxx 3 -0.040341 1 Pb s 62 -0.035630 2 Br s 73 -0.029560 2 Br px Vector 25 Occ=1.000000D+00 E=-7.396383D-01 MO Center= -9.9D-01, 2.6D-06, 2.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407953 1 Pb s 3 -0.716795 1 Pb s 5 0.490673 1 Pb s 2 0.446605 1 Pb s 4 -0.320056 1 Pb s 37 -0.241686 1 Pb dyy 39 -0.241652 1 Pb dzz 34 -0.229219 1 Pb dxx 1 -0.122513 1 Pb s 33 -0.095283 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.479547D-01 MO Center= 2.0D+00, -3.7D-07, -3.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285172 2 Br py 75 -0.277498 2 Br pz 77 0.251366 2 Br py 78 -0.244602 2 Br pz 80 0.177783 2 Br py 81 -0.172999 2 Br pz 71 -0.077044 2 Br py 72 0.074971 2 Br pz 120 0.075286 2 Br fxxy 121 -0.073260 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.463209D-01 MO Center= 2.0D+00, 1.7D-06, 1.8D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295709 2 Br pz 74 0.287751 2 Br py 78 0.249176 2 Br pz 77 0.242471 2 Br py 81 0.178951 2 Br pz 80 0.174136 2 Br py 72 -0.071736 2 Br pz 71 -0.069806 2 Br py 121 0.070139 2 Br fxxz 120 0.068252 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.778211D-01 MO Center= 1.3D+00, 1.0D-06, 1.0D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.316109 1 Pb px 76 -0.291302 2 Br px 6 -0.274967 1 Pb s 79 -0.216313 2 Br px 10 -0.201012 1 Pb px 73 -0.197914 2 Br px 70 0.148136 2 Br px 119 -0.116980 2 Br fxxx 13 0.114152 1 Pb px 3 0.102970 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.913757D-01 MO Center= -1.0D+00, 2.0D-06, 2.1D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485450 1 Pb py 18 -0.472381 1 Pb pz 11 -0.287057 1 Pb py 12 0.279329 1 Pb pz 20 0.182637 1 Pb py 21 -0.177721 1 Pb pz 14 0.165078 1 Pb py 15 -0.160633 1 Pb pz 8 0.060612 1 Pb py 9 -0.058981 1 Pb pz Vector 30 Occ=0.000000D+00 E=-2.727128D-01 MO Center= -1.1D+00, 7.9D-06, 8.1D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647177 1 Pb pz 17 0.629757 1 Pb py 12 -0.268184 1 Pb pz 11 -0.260965 1 Pb py 21 0.199487 1 Pb pz 20 0.194117 1 Pb py 15 0.184696 1 Pb pz 14 0.179725 1 Pb py 57 -0.165127 1 Pb fyyz 58 -0.163496 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.467671D-01 MO Center= -5.2D-01, -1.2D-05, -1.2D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.925268 1 Pb s 16 0.677075 1 Pb px 10 -0.357819 1 Pb px 19 0.339951 1 Pb px 79 0.302966 2 Br px 65 -0.261147 2 Br s 34 -0.245624 1 Pb dxx 37 -0.206127 1 Pb dyy 39 -0.206706 1 Pb dzz 13 0.199844 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357305D-01 MO Center= -1.2D-01, 4.2D-05, 4.3D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.886624 1 Pb s 66 -3.045501 2 Br s 5 -1.126379 1 Pb s 39 -1.101634 1 Pb dzz 37 -1.092750 1 Pb dyy 82 0.807316 2 Br px 34 -0.798382 1 Pb dxx 106 0.734804 2 Br dyy 108 0.734145 2 Br dzz 103 0.594997 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.766425D-02 MO Center= 3.1D+00, 1.6D-04, 1.6D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.762219 1 Pb s 66 1.465628 2 Br s 82 0.922277 2 Br px 5 -0.708205 1 Pb s 73 -0.671301 2 Br px 79 -0.638021 2 Br px 39 -0.632424 1 Pb dzz 37 -0.623942 1 Pb dyy 119 0.329331 2 Br fxxx 38 -0.310947 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.302532D-02 MO Center= 1.7D+00, 9.8D-06, 9.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.919137 2 Br py 84 -0.894818 2 Br pz 80 -0.639110 2 Br py 81 0.622174 2 Br pz 74 -0.501180 2 Br py 75 0.487863 2 Br pz 17 -0.329059 1 Pb py 18 0.320280 1 Pb pz 125 0.255743 2 Br fyyy 127 0.256155 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.290581D-02 MO Center= 1.6D+00, -1.8D-04, -1.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.917024 2 Br pz 83 0.892760 2 Br py 81 -0.581542 2 Br pz 80 -0.566181 2 Br py 36 0.457347 1 Pb dxz 35 0.445152 1 Pb dxy 75 -0.377669 2 Br pz 74 -0.367732 2 Br py 126 0.200458 2 Br fyyz 128 0.201302 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.514731D-02 MO Center= -1.7D+00, -4.4D-05, -4.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674103 1 Pb px 16 -0.896463 1 Pb px 103 -0.673589 2 Br dxx 79 0.606609 2 Br px 6 0.585502 1 Pb s 73 0.254571 2 Br px 10 0.252543 1 Pb px 66 0.239302 2 Br s 122 -0.238230 2 Br fxyy 124 -0.238387 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.685820D-02 MO Center= -1.3D+00, -3.0D-05, -3.1D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018489 1 Pb py 21 -0.991096 1 Pb pz 17 -0.822221 1 Pb py 18 0.800108 1 Pb pz 35 -0.622187 1 Pb dxy 36 0.605457 1 Pb dxz 104 0.343701 2 Br dxy 105 -0.334458 2 Br dxz 83 -0.266096 2 Br py 84 0.258934 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.909976D-02 MO Center= -7.4D-01, -5.6D-06, -5.8D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793481 1 Pb dxz 35 0.772139 1 Pb dxy 21 -0.680714 1 Pb pz 20 -0.662414 1 Pb py 18 0.510023 1 Pb pz 17 0.496312 1 Pb py 105 -0.413408 2 Br dxz 104 -0.402290 2 Br dxy 81 0.268508 2 Br pz 80 0.261285 2 Br py Vector 39 Occ=0.000000D+00 E=-3.803880D-02 MO Center= -6.9D-01, 3.1D-05, 3.2D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.926808 1 Pb dyy 39 -0.926725 1 Pb dzz 106 0.234990 2 Br dyy 108 -0.234977 2 Br dzz 31 -0.201229 1 Pb dyy 33 0.201229 1 Pb dzz 25 -0.145099 1 Pb dyy 27 0.145101 1 Pb dzz 38 0.050676 1 Pb dyz 122 -0.035306 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.570096D-02 MO Center= -3.8D-01, 3.3D-05, 3.4D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.727948 1 Pb dyz 6 -1.279680 1 Pb s 5 0.829926 1 Pb s 66 -0.694399 2 Br s 39 0.603281 1 Pb dzz 82 0.579134 2 Br px 37 0.556024 1 Pb dyy 107 0.452022 2 Br dyz 32 -0.366227 1 Pb dyz 34 0.344208 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.273413D-02 MO Center= 9.0D-01, -1.8D-05, -1.9D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.798948 1 Pb py 21 0.777456 1 Pb pz 17 0.728376 1 Pb py 18 -0.708784 1 Pb pz 35 -0.653516 1 Pb dxy 36 0.635934 1 Pb dxz 83 0.568547 2 Br py 84 -0.553251 2 Br pz 104 0.504222 2 Br dxy 105 -0.490656 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.704770D-03 MO Center= 4.0D-01, 3.3D-05, 3.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014235 1 Pb pz 20 0.986950 1 Pb py 18 -0.837568 1 Pb pz 17 -0.815034 1 Pb py 84 -0.596782 2 Br pz 83 -0.580729 2 Br py 36 0.514347 1 Pb dxz 35 0.500509 1 Pb dxy 105 -0.364469 2 Br dxz 104 -0.354664 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.890482D-02 MO Center= 2.7D-01, -8.1D-06, -8.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.346235 1 Pb s 65 -2.159422 2 Br s 37 -1.926331 1 Pb dyy 39 -1.918417 1 Pb dzz 5 -1.827572 1 Pb s 82 -0.801049 2 Br px 16 0.676989 1 Pb px 100 0.482740 2 Br dyy 102 0.482718 2 Br dzz 64 0.461877 2 Br s Vector 44 Occ=0.000000D+00 E= 4.995077D-02 MO Center= 1.7D+00, 5.0D-06, 5.1D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792497 2 Br dyy 108 -0.792520 2 Br dzz 37 -0.417468 1 Pb dyy 39 0.417494 1 Pb dzz 94 0.099144 2 Br dyy 96 -0.099147 2 Br dzz 53 0.086138 1 Pb fxyy 55 -0.086138 1 Pb fxzz 88 -0.081667 2 Br dyy 90 0.081668 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.150589D-02 MO Center= 1.5D+00, 5.3D-06, 5.5D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.534289 2 Br dyz 38 -0.885899 1 Pb dyz 65 0.542069 2 Br s 6 -0.424357 1 Pb s 66 0.319883 2 Br s 106 -0.229829 2 Br dyy 37 0.213026 1 Pb dyy 95 0.191821 2 Br dyz 39 0.188805 1 Pb dzz 108 -0.187874 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.210862D-02 MO Center= 1.5D+00, -7.6D-05, -7.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.201063 1 Pb s 66 2.095329 2 Br s 65 1.876638 2 Br s 103 -1.773239 2 Br dxx 34 -1.584149 1 Pb dxx 5 -1.347488 1 Pb s 16 1.242635 1 Pb px 19 -1.098136 1 Pb px 37 -0.980549 1 Pb dyy 39 -0.978216 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.136101D-01 MO Center= 8.5D-01, -4.4D-04, -4.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.402542 1 Pb dxz 35 1.364796 1 Pb dxy 105 1.349154 2 Br dxz 104 1.312845 2 Br dxy 84 -0.471256 2 Br pz 83 -0.458573 2 Br py 21 0.440298 1 Pb pz 20 0.428448 1 Pb py 30 -0.275987 1 Pb dxz 29 -0.268559 1 Pb dxy Vector 48 Occ=0.000000D+00 E= 1.137478D-01 MO Center= 1.1D+00, 3.8D-04, 3.9D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.680832 1 Pb s 66 5.581008 2 Br s 5 -3.645110 1 Pb s 65 3.297660 2 Br s 37 -2.911791 1 Pb dyy 39 -2.909369 1 Pb dzz 34 -2.697983 1 Pb dxx 106 -2.468048 2 Br dyy 108 -2.469643 2 Br dzz 103 -1.595761 2 Br dxx Vector 49 Occ=0.000000D+00 E= 1.198962D-01 MO Center= 7.6D-01, -4.6D-06, -4.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.372202 1 Pb dxy 36 -1.335272 1 Pb dxz 104 1.293961 2 Br dxy 105 -1.259137 2 Br dxz 83 -0.503375 2 Br py 20 0.490831 1 Pb py 84 0.489828 2 Br pz 21 -0.477623 1 Pb pz 74 0.328198 2 Br py 75 -0.319365 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.431877D-01 MO Center= 1.4D+00, 5.4D-05, 5.6D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.139221 1 Pb s 34 -4.176994 1 Pb dxx 5 -3.799694 1 Pb s 37 -2.586422 1 Pb dyy 39 -2.584602 1 Pb dzz 65 -2.042742 2 Br s 103 1.892578 2 Br dxx 73 1.670532 2 Br px 66 -1.338185 2 Br s 82 -1.193502 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815636D-01 MO Center= 1.9D+00, 2.3D-06, 2.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879499 2 Br py 81 -2.801900 2 Br pz 74 2.259302 2 Br py 75 -2.198414 2 Br pz 125 -1.577065 2 Br fyyy 127 -1.575022 2 Br fyzz 126 1.532405 2 Br fyyz 128 1.534621 2 Br fzzz 120 -1.514721 2 Br fxxy 121 1.473900 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.824449D-01 MO Center= 2.0D+00, 4.5D-05, 4.6D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.911374 2 Br pz 80 2.832919 2 Br py 75 2.305043 2 Br pz 74 2.242929 2 Br py 126 -1.602315 2 Br fyyz 128 -1.599992 2 Br fzzz 125 -1.556811 2 Br fyyy 127 -1.559333 2 Br fyzz 121 -1.538893 2 Br fxxz 120 -1.497423 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723981D-01 MO Center= 2.3D-01, -1.2D-05, -1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.212980 1 Pb s 79 -5.763644 2 Br px 34 -4.829175 1 Pb dxx 5 -4.160127 1 Pb s 37 -2.687122 1 Pb dyy 39 -2.686005 1 Pb dzz 73 -2.686852 2 Br px 103 2.391317 2 Br dxx 119 2.348722 2 Br fxxx 122 2.280329 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.173981D-01 MO Center= -1.1D+00, -2.2D-06, -2.2D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.376903 1 Pb pz 17 3.286042 1 Pb py 52 -1.751753 1 Pb fxxz 51 -1.704619 1 Pb fxxy 59 -1.575946 1 Pb fzzz 56 -1.537030 1 Pb fyyy 57 -1.451682 1 Pb fyyz 58 -1.402158 1 Pb fyzz 21 -1.219234 1 Pb pz 20 -1.186429 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.224847D-01 MO Center= -2.6D-01, 6.7D-06, 6.9D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.152897 1 Pb px 79 3.352664 2 Br px 6 -3.249798 1 Pb s 65 -3.203130 2 Br s 34 2.858251 1 Pb dxx 50 -2.018848 1 Pb fxxx 5 1.932331 1 Pb s 53 -1.164464 1 Pb fxyy 55 -1.167331 1 Pb fxzz 122 -1.024169 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.489695D-01 MO Center= -1.1D+00, -1.2D-07, -1.2D-07, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.268989 1 Pb py 18 -3.181029 1 Pb pz 51 -1.686707 1 Pb fxxy 52 1.641323 1 Pb fxxz 58 -1.564750 1 Pb fyzz 57 1.536907 1 Pb fyyz 56 -1.395461 1 Pb fyyy 59 1.353160 1 Pb fzzz 20 -1.109352 1 Pb py 21 1.079502 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.213072D-01 MO Center= 6.0D-01, 1.3D-06, 1.4D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.318345 2 Br fxxy 121 -1.282858 2 Br fxxz 51 1.091613 1 Pb fxxy 52 -1.062229 1 Pb fxxz 104 0.941787 2 Br dxy 105 -0.916437 2 Br dxz 74 -0.830441 2 Br py 75 0.808086 2 Br pz 98 -0.767336 2 Br dxy 99 0.746682 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.298044D-01 MO Center= 8.7D-01, 6.3D-05, 6.5D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.307866 2 Br fxxz 120 1.272661 2 Br fxxy 105 1.070077 2 Br dxz 104 1.041272 2 Br dxy 52 0.990882 1 Pb fxxz 51 0.964211 1 Pb fxxy 99 -0.953691 2 Br dxz 98 -0.928019 2 Br dxy 75 -0.825805 2 Br pz 74 -0.803578 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386336D-01 MO Center= 1.4D-01, -2.7D-05, -2.8D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.893783 1 Pb px 54 2.526696 1 Pb fxyz 79 1.618639 2 Br px 103 -1.295551 2 Br dxx 53 -1.133406 1 Pb fxyy 65 -1.089315 2 Br s 55 -1.064415 1 Pb fxzz 34 0.950836 1 Pb dxx 101 -0.900954 2 Br dyz 123 -0.823295 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.438028D-01 MO Center= 9.9D-03, -2.8D-06, -2.8D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.428115 1 Pb fxyy 55 -1.428157 1 Pb fxzz 100 -0.602905 2 Br dyy 102 0.602909 2 Br dzz 122 -0.478288 2 Br fxyy 124 0.478277 2 Br fxzz 106 0.396118 2 Br dyy 108 -0.396103 2 Br dzz 43 0.217881 1 Pb fxyy 45 -0.217887 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.544731D-01 MO Center= 8.6D-01, -2.1D-05, -2.2D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.959436 1 Pb px 6 3.085557 1 Pb s 79 2.025740 2 Br px 103 -1.822632 2 Br dxx 55 -1.524152 1 Pb fxzz 53 -1.488926 1 Pb fxyy 65 -1.304353 2 Br s 54 -1.291602 1 Pb fxyz 5 -1.270826 1 Pb s 97 1.239615 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730277D-01 MO Center= -8.0D-01, -2.9D-06, -3.0D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.474315 1 Pb fyyz 58 -1.349735 1 Pb fyzz 59 -0.586022 1 Pb fzzz 56 0.547169 1 Pb fyyy 98 0.473303 2 Br dxy 99 -0.460305 2 Br dxz 104 -0.419351 2 Br dxy 105 0.407837 2 Br dxz 47 0.226842 1 Pb fyyz 48 -0.207146 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731159D-01 MO Center= -8.9D-01, -2.1D-06, -2.2D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.629575 1 Pb fyzz 57 1.506834 1 Pb fyyz 56 -0.462885 1 Pb fyyy 59 -0.419685 1 Pb fzzz 99 0.384020 2 Br dxz 98 0.373366 2 Br dxy 105 -0.336433 2 Br dxz 104 -0.327096 2 Br dxy 48 0.260578 1 Pb fyzz 47 0.241428 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.799892D-01 MO Center= 1.4D+00, 5.2D-06, 5.3D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.985097 2 Br dyy 102 -0.985083 2 Br dzz 53 0.886739 1 Pb fxyy 55 -0.886910 1 Pb fxzz 106 -0.824405 2 Br dyy 108 0.824514 2 Br dzz 122 -0.489993 2 Br fxyy 124 0.490001 2 Br fxzz 43 0.138210 1 Pb fxyy 45 -0.138239 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.805346D-01 MO Center= 1.4D+00, 1.9D-06, 1.9D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.933510 2 Br dyz 54 1.794688 1 Pb fxyz 107 -1.621531 2 Br dyz 123 -0.991246 2 Br fxyz 6 -0.546497 1 Pb s 16 -0.449107 1 Pb px 65 0.292693 2 Br s 44 0.278492 1 Pb fxyz 89 -0.264321 2 Br dyz 97 -0.253808 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.877091D-01 MO Center= 1.3D+00, -2.0D-06, -2.0D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.450471 2 Br dxy 99 -1.411432 2 Br dxz 104 -1.194930 2 Br dxy 105 1.162768 2 Br dxz 56 -0.487060 1 Pb fyyy 59 0.488199 1 Pb fzzz 51 0.446418 1 Pb fxxy 74 -0.447491 2 Br py 52 -0.434403 1 Pb fxxz 75 0.435448 2 Br pz Vector 67 Occ=0.000000D+00 E= 4.934480D-01 MO Center= 1.2D+00, 1.6D-06, 1.7D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.368553 2 Br dxz 98 1.331719 2 Br dxy 105 -1.109267 2 Br dxz 104 -1.079411 2 Br dxy 58 -0.709259 1 Pb fyzz 57 -0.694736 1 Pb fyyz 121 0.597636 2 Br fxxz 120 0.581549 2 Br fxxy 52 0.567735 1 Pb fxxz 51 0.552454 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.956496D-01 MO Center= 1.3D+00, -2.7D-05, -2.7D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.437957 2 Br s 73 3.948271 2 Br px 6 2.879342 1 Pb s 97 -2.642258 2 Br dxx 119 -2.351016 2 Br fxxx 70 2.072673 2 Br px 64 -2.031776 2 Br s 66 2.019536 2 Br s 79 1.828393 2 Br px 106 -1.770157 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 -0.000101 0.000001 0.000001 2 Br 3.965174 0.000000 0.000000 0.000101 -0.000001 -0.000001 atom: 2 xyz: 1(-) wall time: 545.7 date: Fri May 13 12:16:54 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals Total DFT energy = -2766.675632921292 One electron energy = -4164.018762032132 Coulomb energy = 1374.900157364147 Exchange-Corr. energy = -107.041982937031 Nuclear repulsion energy = 129.484954683724 Numeric. integr. density = 55.999999776154 Total iterative time = 10.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.091099D+00 MO Center= 2.1D+00, 3.0D-08, 3.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680474 2 Br dyz 95 0.128942 2 Br dyz 90 0.026216 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217834D+00 MO Center= -1.1D+00, 3.4D-08, 3.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799357 1 Pb dxx 26 0.750939 1 Pb dyz 25 -0.409023 1 Pb dyy 27 -0.388530 1 Pb dzz 28 0.130589 1 Pb dxx 32 0.122003 1 Pb dyz 31 -0.069483 1 Pb dyy 33 -0.066153 1 Pb dzz 6 0.028790 1 Pb s 63 0.028425 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217177D+00 MO Center= -1.1D+00, 2.1D-08, 2.2D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130068 1 Pb dxy 24 -1.099650 1 Pb dxz 29 0.185131 1 Pb dxy 30 -0.180148 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209303D+00 MO Center= -1.1D+00, 1.6D-07, 1.7D-07, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120978 1 Pb dxz 23 1.090806 1 Pb dxy 30 0.198049 1 Pb dxz 29 0.192718 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.209251D+00 MO Center= -1.1D+00, 3.7D-08, 3.4D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782471 1 Pb dyy 27 -0.782471 1 Pb dzz 31 0.136737 1 Pb dyy 33 -0.136738 1 Pb dzz 26 0.042706 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-1.206131D+00 MO Center= -1.1D+00, 2.1D-08, 2.1D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375999 1 Pb dyz 22 -0.419993 1 Pb dxx 27 0.241943 1 Pb dzz 32 0.240299 1 Pb dyz 25 0.204394 1 Pb dyy 6 -0.081479 1 Pb s 28 -0.068075 1 Pb dxx 33 0.049993 1 Pb dzz 5 0.045649 1 Pb s 31 0.043435 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.069138D+00 MO Center= 2.0D+00, -1.4D-06, -1.4D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583730 2 Br s 64 0.357594 2 Br s 6 0.137215 1 Pb s 97 0.103191 2 Br dxx 100 0.073476 2 Br dyy 102 0.073452 2 Br dzz 22 -0.053775 1 Pb dxx 91 0.048439 2 Br dxx 62 -0.047518 2 Br s 103 0.038532 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015468D-01 MO Center= -9.3D-01, 1.6D-06, 1.6D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027447 1 Pb s 3 -0.686097 1 Pb s 5 0.611385 1 Pb s 2 0.442823 1 Pb s 4 -0.337321 1 Pb s 37 -0.163549 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158979 1 Pb dxx 1 -0.122160 1 Pb s 63 -0.057969 2 Br s Vector 26 Occ=1.000000D+00 E=-6.173447D-01 MO Center= 1.7D+00, -3.1D-06, -3.2D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436757 2 Br px 76 0.340129 2 Br px 5 0.237027 1 Pb s 79 0.185209 2 Br px 3 -0.160914 1 Pb s 2 0.103806 1 Pb s 10 0.094461 1 Pb px 6 0.093534 1 Pb s 119 0.086956 2 Br fxxx 4 -0.083210 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.666312D-01 MO Center= 2.0D+00, 2.7D-06, 2.8D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304337 2 Br pz 74 0.296139 2 Br py 78 0.254096 2 Br pz 77 0.247251 2 Br py 81 0.160571 2 Br pz 80 0.156245 2 Br py 121 0.077521 2 Br fxxz 120 0.075433 2 Br fxxy 72 -0.069995 2 Br pz 71 -0.068109 2 Br py Vector 28 Occ=1.000000D+00 E=-5.662350D-01 MO Center= 2.0D+00, -4.3D-07, -4.4D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307685 2 Br py 75 -0.299396 2 Br pz 77 0.253257 2 Br py 78 -0.246435 2 Br pz 80 0.165716 2 Br py 81 -0.161252 2 Br pz 120 0.078305 2 Br fxxy 121 -0.076196 2 Br fxxz 71 -0.068657 2 Br py 72 0.066808 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.377566D-01 MO Center= -9.9D-01, 1.5D-06, 1.6D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432061 1 Pb pz 17 0.420439 1 Pb py 12 -0.336862 1 Pb pz 11 -0.327794 1 Pb py 15 0.236314 1 Pb pz 14 0.229953 1 Pb py 21 0.092766 1 Pb pz 20 0.090266 1 Pb py 9 0.071499 1 Pb pz 75 -0.070850 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.907783D-01 MO Center= -1.0D+00, 1.5D-06, 1.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369691 1 Pb py 18 -0.359727 1 Pb pz 11 -0.302159 1 Pb py 12 0.294025 1 Pb pz 20 0.184607 1 Pb py 21 -0.179644 1 Pb pz 14 0.173054 1 Pb py 15 -0.168396 1 Pb pz 74 -0.074631 2 Br py 75 0.072625 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.667879D-01 MO Center= -9.8D-01, 4.5D-06, 4.6D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543821 1 Pb px 10 -0.424983 1 Pb px 19 0.322364 1 Pb px 13 0.248531 1 Pb px 73 0.243923 2 Br px 6 0.214676 1 Pb s 79 0.140505 2 Br px 64 -0.113116 2 Br s 76 0.101099 2 Br px 53 0.098185 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.157268D-01 MO Center= -2.0D-01, -3.9D-06, -4.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.666121 2 Br s 6 2.480704 1 Pb s 5 -1.607356 1 Pb s 19 -1.049341 1 Pb px 34 -0.917889 1 Pb dxx 106 -0.830590 2 Br dyy 108 -0.831323 2 Br dzz 82 -0.803488 2 Br px 65 0.787379 2 Br s 37 -0.743299 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.974774D-02 MO Center= 2.1D+00, -1.1D-04, -1.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553070 1 Pb s 82 -1.144617 2 Br px 19 -1.010508 1 Pb px 5 -0.927001 1 Pb s 66 -0.844776 2 Br s 16 0.720719 1 Pb px 34 -0.662770 1 Pb dxx 37 -0.463926 1 Pb dyy 39 -0.464592 1 Pb dzz 103 0.427351 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.229864D-02 MO Center= 1.6D+00, -1.4D-06, -1.3D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882879 2 Br py 84 -0.859650 2 Br pz 80 -0.639019 2 Br py 81 0.622227 2 Br pz 17 -0.531948 1 Pb py 18 0.517931 1 Pb pz 74 -0.515948 2 Br py 75 0.502429 2 Br pz 20 0.313511 1 Pb py 21 -0.305243 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.736183D-02 MO Center= 2.0D+00, 1.2D-04, 1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.979533 2 Br pz 83 0.953747 2 Br py 81 -0.672257 2 Br pz 80 -0.654533 2 Br py 75 -0.578374 2 Br pz 74 -0.563089 2 Br py 18 -0.295135 1 Pb pz 17 -0.287345 1 Pb py 126 0.286901 2 Br fyyz 128 0.288092 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.772523D-02 MO Center= -1.5D-01, -2.6D-05, -2.6D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.510405 1 Pb px 16 -1.135251 1 Pb px 79 0.914978 2 Br px 82 -0.792189 2 Br px 65 0.732698 2 Br s 73 0.537886 2 Br px 103 -0.512039 2 Br dxx 6 -0.463296 1 Pb s 122 -0.398883 2 Br fxyy 124 -0.398954 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.657184D-02 MO Center= -1.0D+00, 3.5D-07, 4.7D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.240786 1 Pb py 21 -1.207662 1 Pb pz 17 -1.113996 1 Pb py 18 1.084258 1 Pb pz 83 -0.559900 2 Br py 84 0.545025 2 Br pz 35 -0.375787 1 Pb dxy 36 0.365739 1 Pb dxz 104 0.293232 2 Br dxy 105 -0.285396 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.219505D-02 MO Center= -1.3D+00, 4.4D-06, 4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164792 1 Pb pz 20 1.133667 1 Pb py 18 -1.059203 1 Pb pz 17 -1.030887 1 Pb py 36 -0.483295 1 Pb dxz 35 -0.470412 1 Pb dxy 105 0.352387 2 Br dxz 104 0.342991 2 Br dxy 84 -0.326942 2 Br pz 83 -0.318163 2 Br py Vector 39 Occ=0.000000D+00 E=-1.234752D-02 MO Center= 1.0D+00, 8.7D-06, 9.0D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.637956 1 Pb dxy 36 0.621204 1 Pb dxz 104 0.604750 2 Br dxy 17 0.600431 1 Pb py 105 -0.588847 2 Br dxz 18 -0.584687 1 Pb pz 20 -0.558363 1 Pb py 21 0.543757 1 Pb pz 83 0.420142 2 Br py 84 -0.409130 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.129135D-02 MO Center= 8.9D-01, 4.1D-05, 4.2D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756936 1 Pb pz 18 0.740464 1 Pb pz 20 -0.736995 1 Pb py 17 0.720987 1 Pb py 36 -0.586664 1 Pb dxz 35 -0.571267 1 Pb dxy 105 0.543749 2 Br dxz 104 0.529501 2 Br dxy 84 0.459046 2 Br pz 83 0.446969 2 Br py Vector 41 Occ=0.000000D+00 E=-1.821612D-04 MO Center= 2.9D-06, -2.2D-05, -2.3D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.462413 1 Pb dyz 107 0.866208 2 Br dyz 6 0.696553 1 Pb s 26 -0.343752 1 Pb dyz 5 -0.284048 1 Pb s 34 -0.206125 1 Pb dxx 32 -0.172558 1 Pb dyz 123 -0.151525 2 Br fxyz 37 -0.149417 1 Pb dyy 95 0.115969 2 Br dyz Vector 42 Occ=0.000000D+00 E= 4.913202D-04 MO Center= 8.2D-04, -9.4D-06, -9.7D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.725844 1 Pb dyy 39 -0.725956 1 Pb dzz 106 0.433479 2 Br dyy 108 -0.433486 2 Br dzz 25 -0.178892 1 Pb dyy 27 0.178894 1 Pb dzz 122 -0.076634 2 Br fxyy 124 0.076632 2 Br fxzz 31 -0.075160 1 Pb dyy 33 0.075105 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.897192D-02 MO Center= 5.8D-02, 5.3D-07, 5.4D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.000179 1 Pb s 65 -2.204256 2 Br s 37 -1.792373 1 Pb dyy 39 -1.788994 1 Pb dzz 5 -1.441470 1 Pb s 106 0.802347 2 Br dyy 108 0.801702 2 Br dzz 100 0.577477 2 Br dyy 102 0.577552 2 Br dzz 82 -0.557868 2 Br px Vector 44 Occ=0.000000D+00 E= 6.174078D-02 MO Center= 9.9D-01, 3.6D-06, 3.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.377491 2 Br dyz 38 -1.209453 1 Pb dyz 26 0.261710 1 Pb dyz 66 0.210641 2 Br s 95 0.181236 2 Br dyz 54 0.155032 1 Pb fxyz 89 -0.150892 2 Br dyz 79 0.129657 2 Br px 32 0.128129 1 Pb dyz 103 -0.120854 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182368D-02 MO Center= 9.8D-01, 2.6D-06, 2.7D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.688689 2 Br dyy 108 -0.688596 2 Br dzz 37 -0.601040 1 Pb dyy 39 0.601277 1 Pb dzz 25 0.137026 1 Pb dyy 27 -0.137037 1 Pb dzz 94 0.090652 2 Br dyy 96 -0.090647 2 Br dzz 53 0.079518 1 Pb fxyy 55 -0.079522 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.998448D-02 MO Center= 6.2D-01, -5.8D-06, -6.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.059498 1 Pb s 34 -2.072417 1 Pb dxx 5 -1.619986 1 Pb s 37 -1.237487 1 Pb dyy 39 -1.237808 1 Pb dzz 16 1.164438 1 Pb px 66 1.128635 2 Br s 19 -1.111665 1 Pb px 103 -1.029455 2 Br dxx 65 0.853345 2 Br s Vector 47 Occ=0.000000D+00 E= 1.088890D-01 MO Center= 9.1D-01, 7.9D-06, 8.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.322395 1 Pb s 66 5.529626 2 Br s 5 -4.131895 1 Pb s 37 -3.379073 1 Pb dyy 39 -3.377494 1 Pb dzz 65 3.165432 2 Br s 34 -3.073575 1 Pb dxx 106 -2.368503 2 Br dyy 108 -2.369528 2 Br dzz 103 -1.735336 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.349134D-01 MO Center= 4.8D-01, -1.4D-06, -1.4D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.389354 1 Pb dxy 36 -1.352917 1 Pb dxz 104 1.111738 2 Br dxy 105 -1.082604 2 Br dxz 83 -0.508685 2 Br py 84 0.495381 2 Br pz 20 0.475495 1 Pb py 21 -0.463051 1 Pb pz 74 0.441833 2 Br py 75 -0.430328 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.349766D-01 MO Center= 6.0D-01, -8.6D-06, -8.8D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.336691 1 Pb dxz 35 1.301705 1 Pb dxy 105 1.104602 2 Br dxz 104 1.075667 2 Br dxy 84 -0.543552 2 Br pz 75 0.538895 2 Br pz 83 -0.529287 2 Br py 74 0.524705 2 Br py 21 0.502379 1 Pb pz 20 0.489201 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579071D-01 MO Center= 2.2D+00, -1.6D-05, -1.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.507528 1 Pb s 34 -3.027888 1 Pb dxx 65 -2.967874 2 Br s 5 -2.626029 1 Pb s 73 2.271414 2 Br px 79 1.892729 2 Br px 103 1.870728 2 Br dxx 37 -1.811291 1 Pb dyy 39 -1.811205 1 Pb dzz 66 -1.799865 2 Br s Vector 51 Occ=0.000000D+00 E= 1.849465D-01 MO Center= 1.8D+00, -5.4D-07, -5.5D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879476 2 Br py 81 -2.802600 2 Br pz 74 2.302829 2 Br py 75 -2.241360 2 Br pz 125 -1.580442 2 Br fyyy 127 -1.575825 2 Br fyzz 120 -1.543038 2 Br fxxy 126 1.533371 2 Br fyyz 128 1.538379 2 Br fzzz 121 1.501848 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.883937D-01 MO Center= 1.8D+00, 1.6D-05, 1.6D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849246 2 Br pz 80 2.773196 2 Br py 75 2.261051 2 Br pz 74 2.200688 2 Br py 126 -1.559073 2 Br fyyz 128 -1.554846 2 Br fzzz 121 -1.522571 2 Br fxxz 125 -1.513223 2 Br fyyy 127 -1.517813 2 Br fyzz 120 -1.481924 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.829086D-01 MO Center= -4.4D-02, -6.6D-06, -6.7D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.670984 1 Pb s 79 -5.451630 2 Br px 34 -5.101083 1 Pb dxx 5 -4.217162 1 Pb s 37 -2.803041 1 Pb dyy 39 -2.803146 1 Pb dzz 103 2.488229 2 Br dxx 73 -2.035264 2 Br px 122 1.965948 2 Br fxyy 124 1.966394 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.402814D-01 MO Center= 3.2D-02, -3.2D-06, -3.3D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.479238 1 Pb px 65 -2.669363 2 Br s 79 2.183139 2 Br px 50 -1.692578 1 Pb fxxx 34 1.624345 1 Pb dxx 6 -1.277113 1 Pb s 5 1.025071 1 Pb s 122 -0.789544 2 Br fxyy 124 -0.790200 2 Br fxzz 100 0.782384 2 Br dyy Vector 55 Occ=0.000000D+00 E= 3.716642D-01 MO Center= -1.1D+00, 8.6D-07, 8.8D-07, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109334 1 Pb pz 17 3.023162 1 Pb py 52 -1.591919 1 Pb fxxz 51 -1.547731 1 Pb fxxy 57 -1.258751 1 Pb fyyz 59 -1.237321 1 Pb fzzz 58 -1.225660 1 Pb fyzz 56 -1.202352 1 Pb fyyy 21 -1.012687 1 Pb pz 20 -0.984645 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772967D-01 MO Center= -1.1D+00, 1.2D-07, 1.3D-07, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122685 1 Pb py 18 -3.036189 1 Pb pz 51 -1.656973 1 Pb fxxy 52 1.611148 1 Pb fxxz 58 -1.332235 1 Pb fyzz 57 1.299153 1 Pb fyyz 56 -1.287664 1 Pb fyyy 59 1.250802 1 Pb fzzz 20 -0.998860 1 Pb py 21 0.971168 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.203114D-01 MO Center= 7.1D-01, 1.8D-06, 1.8D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.242976 2 Br fxxy 121 -1.209544 2 Br fxxz 104 1.031383 2 Br dxy 51 1.025177 1 Pb fxxy 105 -1.003638 2 Br dxz 52 -0.997589 1 Pb fxxz 98 -0.773588 2 Br dxy 99 0.752776 2 Br dxz 74 -0.683863 2 Br py 75 0.665474 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.277745D-01 MO Center= -3.1D-01, 7.3D-06, 7.5D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.069717 1 Pb fxyz 123 -0.966644 2 Br fxyz 101 -0.947664 2 Br dyz 107 0.581570 2 Br dyz 44 0.479892 1 Pb fxyz 113 0.202425 2 Br fxyz 6 -0.190414 1 Pb s 16 -0.160970 1 Pb px 89 0.153802 2 Br dyz 79 -0.142743 2 Br px Vector 59 Occ=0.000000D+00 E= 4.293098D-01 MO Center= 8.0D-01, -5.0D-06, -5.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.202789 2 Br fxxz 120 1.170432 2 Br fxxy 105 1.077381 2 Br dxz 104 1.048401 2 Br dxy 52 0.995081 1 Pb fxxz 51 0.968330 1 Pb fxxy 99 -0.832779 2 Br dxz 98 -0.810379 2 Br dxy 75 -0.582775 2 Br pz 74 -0.567092 2 Br py Vector 60 Occ=0.000000D+00 E= 4.328951D-01 MO Center= -1.5D-01, -2.6D-06, -2.7D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.476556 1 Pb fxyy 55 -1.476647 1 Pb fxzz 100 -0.543110 2 Br dyy 102 0.543109 2 Br dzz 122 -0.476770 2 Br fxyy 124 0.476761 2 Br fxzz 106 0.349248 2 Br dyy 108 -0.349211 2 Br dzz 43 0.234885 1 Pb fxyy 45 -0.234900 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473635D-01 MO Center= -1.0D+00, 1.7D-06, 1.7D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625217 1 Pb fyyz 58 -1.499232 1 Pb fyzz 59 -0.518503 1 Pb fzzz 56 0.475900 1 Pb fyyy 47 0.267023 1 Pb fyyz 48 -0.246581 1 Pb fyzz 126 0.085829 2 Br fyyz 49 -0.081962 1 Pb fzzz 127 -0.078887 2 Br fyzz 46 0.074958 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.560902D-01 MO Center= 1.2D+00, 9.8D-06, 1.0D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.360026 1 Pb px 79 2.708493 2 Br px 103 -2.547559 2 Br dxx 65 -2.363504 2 Br s 34 1.634347 1 Pb dxx 97 1.621070 2 Br dxx 53 -1.599559 1 Pb fxyy 55 -1.600014 1 Pb fxzz 50 -1.296843 1 Pb fxxx 6 1.252925 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629890D-01 MO Center= -8.9D-01, -5.1D-06, -5.3D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512151 1 Pb fyzz 57 1.387679 1 Pb fyyz 56 -0.573775 1 Pb fyyy 59 -0.534205 1 Pb fzzz 99 0.370825 2 Br dxz 98 0.360804 2 Br dxy 105 -0.358009 2 Br dxz 104 -0.348332 2 Br dxy 48 0.249794 1 Pb fyzz 47 0.228831 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.710199D-01 MO Center= 1.7D+00, 1.1D-06, 1.1D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090486 2 Br dyz 107 -1.753646 2 Br dyz 54 1.432450 1 Pb fxyz 123 -0.785906 2 Br fxyz 6 -0.524714 1 Pb s 65 -0.471349 2 Br s 89 -0.291184 2 Br dyz 16 0.238478 1 Pb px 44 0.227961 1 Pb fxyz 5 0.226312 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.727788D-01 MO Center= 1.5D+00, -5.8D-06, -6.0D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012731 2 Br dyy 102 -1.012687 2 Br dzz 106 -0.856733 2 Br dyy 108 0.856764 2 Br dzz 53 0.810723 1 Pb fxyy 55 -0.810721 1 Pb fxzz 122 -0.437735 2 Br fxyy 124 0.437781 2 Br fxzz 88 -0.140412 2 Br dyy 90 0.140410 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.770761D-01 MO Center= 1.5D+00, 2.4D-06, 2.4D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.488216 2 Br dxy 99 -1.448232 2 Br dxz 104 -1.325260 2 Br dxy 105 1.289654 2 Br dxz 74 -0.567669 2 Br py 75 0.552413 2 Br pz 51 0.477779 1 Pb fxxy 52 -0.464962 1 Pb fxxz 120 0.451242 2 Br fxxy 121 -0.439122 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.820507D-01 MO Center= 1.3D+00, -1.0D-05, -1.0D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.406502 2 Br dxz 98 1.368727 2 Br dxy 105 -1.244873 2 Br dxz 104 -1.211440 2 Br dxy 75 -0.651159 2 Br pz 74 -0.633674 2 Br py 58 -0.599606 1 Pb fyzz 57 -0.584917 1 Pb fyyz 52 0.575543 1 Pb fxxz 51 0.560069 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.882170D-01 MO Center= 9.3D-01, 8.1D-07, 8.4D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.450299 2 Br s 6 6.692709 1 Pb s 73 3.537752 2 Br px 97 -2.645628 2 Br dxx 5 -2.568724 1 Pb s 16 2.545979 1 Pb px 79 2.514693 2 Br px 64 -2.362671 2 Br s 66 2.282987 2 Br s 119 -2.239110 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090515D+00 MO Center= 2.1D+00, 3.3D-08, 3.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681232 2 Br dyz 95 0.126645 2 Br dyz 90 0.029589 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216624D+00 MO Center= -1.1D+00, 2.2D-08, 2.3D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791575 1 Pb dxx 26 0.785949 1 Pb dyz 25 -0.406427 1 Pb dyy 27 -0.384978 1 Pb dzz 28 0.128005 1 Pb dxx 32 0.122745 1 Pb dyz 31 -0.062296 1 Pb dyy 33 -0.058946 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216158D+00 MO Center= -1.1D+00, 3.9D-08, 4.0D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134097 1 Pb dxy 24 -1.103569 1 Pb dxz 29 0.177579 1 Pb dxy 30 -0.172799 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199389D+00 MO Center= -1.1D+00, 8.4D-08, 8.6D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794471 1 Pb dyy 27 -0.794471 1 Pb dzz 31 0.118053 1 Pb dyy 33 -0.118053 1 Pb dzz 26 0.043363 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199026D+00 MO Center= -1.1D+00, 2.5D-07, 2.6D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138887 1 Pb dxz 23 1.108230 1 Pb dxy 30 0.170112 1 Pb dxz 29 0.165533 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194264D+00 MO Center= -1.1D+00, 4.5D-08, 4.6D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378770 1 Pb dyz 22 -0.456755 1 Pb dxx 27 0.244226 1 Pb dzz 25 0.206599 1 Pb dyy 32 0.203373 1 Pb dyz 6 -0.093475 1 Pb s 28 -0.058692 1 Pb dxx 33 0.045989 1 Pb dzz 31 0.040438 1 Pb dyy 3 0.026944 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004421D+00 MO Center= 2.0D+00, -4.6D-07, -4.8D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600752 2 Br s 65 0.305004 2 Br s 64 0.265495 2 Br s 5 0.043615 1 Pb s 22 -0.043320 1 Pb dxx 3 -0.040967 1 Pb s 62 -0.035621 2 Br s 73 -0.030115 2 Br px Vector 25 Occ=1.000000D+00 E=-7.394902D-01 MO Center= -9.8D-01, 2.7D-06, 2.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407504 1 Pb s 3 -0.716538 1 Pb s 5 0.490699 1 Pb s 2 0.446483 1 Pb s 4 -0.320079 1 Pb s 37 -0.241482 1 Pb dyy 39 -0.241448 1 Pb dzz 34 -0.229079 1 Pb dxx 1 -0.122481 1 Pb s 33 -0.095294 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.486078D-01 MO Center= 2.0D+00, -3.7D-07, -3.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285103 2 Br py 75 -0.277430 2 Br pz 77 0.251376 2 Br py 78 -0.244611 2 Br pz 80 0.177552 2 Br py 81 -0.172773 2 Br pz 71 -0.077065 2 Br py 120 0.075405 2 Br fxxy 72 0.074990 2 Br pz 121 -0.073376 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.469459D-01 MO Center= 2.0D+00, 1.8D-06, 1.9D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295717 2 Br pz 74 0.287758 2 Br py 78 0.249181 2 Br pz 77 0.242475 2 Br py 81 0.178727 2 Br pz 80 0.173917 2 Br py 72 -0.071725 2 Br pz 121 0.070231 2 Br fxxz 71 -0.069795 2 Br py 120 0.068341 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.784983D-01 MO Center= 1.3D+00, 8.6D-07, 8.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315376 1 Pb px 76 -0.291520 2 Br px 6 -0.276069 1 Pb s 79 -0.215690 2 Br px 10 -0.201134 1 Pb px 73 -0.198759 2 Br px 70 0.147973 2 Br px 119 -0.117069 2 Br fxxx 13 0.114272 1 Pb px 3 0.104211 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912239D-01 MO Center= -1.0D+00, 1.9D-06, 2.0D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485393 1 Pb py 18 -0.472325 1 Pb pz 11 -0.287005 1 Pb py 12 0.279278 1 Pb pz 20 0.182762 1 Pb py 21 -0.177843 1 Pb pz 14 0.164919 1 Pb py 15 -0.160479 1 Pb pz 8 0.060605 1 Pb py 74 -0.059912 2 Br py Vector 30 Occ=0.000000D+00 E=-2.725431D-01 MO Center= -1.1D+00, 7.5D-06, 7.7D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647103 1 Pb pz 17 0.629685 1 Pb py 12 -0.268159 1 Pb pz 11 -0.260940 1 Pb py 21 0.199678 1 Pb pz 20 0.194302 1 Pb py 15 0.184570 1 Pb pz 14 0.179602 1 Pb py 57 -0.165042 1 Pb fyyz 58 -0.163415 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.461305D-01 MO Center= -5.3D-01, -1.2D-05, -1.2D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.933359 1 Pb s 16 0.677939 1 Pb px 10 -0.357569 1 Pb px 19 0.341916 1 Pb px 79 0.303529 2 Br px 65 -0.262882 2 Br s 34 -0.248033 1 Pb dxx 37 -0.207705 1 Pb dyy 39 -0.208293 1 Pb dzz 13 0.199580 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357871D-01 MO Center= -1.2D-01, 4.1D-05, 4.2D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.878241 1 Pb s 66 -3.047765 2 Br s 5 -1.121050 1 Pb s 39 -1.097300 1 Pb dzz 37 -1.088447 1 Pb dyy 82 0.806346 2 Br px 34 -0.794958 1 Pb dxx 106 0.733777 2 Br dyy 108 0.733122 2 Br dzz 103 0.594909 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.773770D-02 MO Center= 3.1D+00, 1.7D-04, 1.8D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.756938 1 Pb s 66 1.459760 2 Br s 82 0.925193 2 Br px 5 -0.706642 1 Pb s 73 -0.671633 2 Br px 79 -0.639236 2 Br px 39 -0.630033 1 Pb dzz 37 -0.621592 1 Pb dyy 119 0.329716 2 Br fxxx 38 -0.309437 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.305587D-02 MO Center= 1.7D+00, 9.4D-06, 9.6D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920843 2 Br py 84 -0.896339 2 Br pz 80 -0.639655 2 Br py 81 0.622616 2 Br pz 74 -0.500920 2 Br py 75 0.487553 2 Br pz 17 -0.328288 1 Pb py 18 0.319502 1 Pb pz 125 0.255873 2 Br fyyy 127 0.256283 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.286851D-02 MO Center= 1.6D+00, -1.9D-04, -1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919868 2 Br pz 83 0.895388 2 Br py 81 -0.582766 2 Br pz 80 -0.567274 2 Br py 36 0.452726 1 Pb dxz 35 0.440616 1 Pb dxy 75 -0.377891 2 Br pz 74 -0.367872 2 Br py 126 0.200786 2 Br fyyz 128 0.201633 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.494903D-02 MO Center= -1.7D+00, -4.3D-05, -4.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674572 1 Pb px 16 -0.888949 1 Pb px 103 -0.677732 2 Br dxx 6 0.606180 1 Pb s 79 0.607147 2 Br px 10 0.253241 1 Pb px 73 0.251819 2 Br px 66 0.239830 2 Br s 122 -0.237624 2 Br fxyy 124 -0.237779 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.682116D-02 MO Center= -1.3D+00, -2.9D-05, -3.0D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018767 1 Pb py 21 -0.991356 1 Pb pz 17 -0.820001 1 Pb py 18 0.797938 1 Pb pz 35 -0.621571 1 Pb dxy 36 0.604849 1 Pb dxz 104 0.344382 2 Br dxy 105 -0.335117 2 Br dxz 83 -0.269902 2 Br py 84 0.262636 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910176D-02 MO Center= -7.4D-01, -5.2D-06, -5.3D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793288 1 Pb dxz 35 0.771943 1 Pb dxy 21 -0.681315 1 Pb pz 20 -0.662989 1 Pb py 18 0.507517 1 Pb pz 17 0.493866 1 Pb py 105 -0.414565 2 Br dxz 104 -0.403411 2 Br dxy 81 0.264817 2 Br pz 80 0.257691 2 Br py Vector 39 Occ=0.000000D+00 E=-3.806804D-02 MO Center= -6.8D-01, 3.0D-05, 3.1D-05, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.924983 1 Pb dyy 39 -0.924904 1 Pb dzz 106 0.237208 2 Br dyy 108 -0.237196 2 Br dzz 31 -0.200811 1 Pb dyy 33 0.200811 1 Pb dzz 25 -0.144937 1 Pb dyy 27 0.144939 1 Pb dzz 38 0.050574 1 Pb dyz 122 -0.035210 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.574111D-02 MO Center= -3.8D-01, 3.3D-05, 3.4D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.725747 1 Pb dyz 6 -1.286216 1 Pb s 5 0.832496 1 Pb s 66 -0.690054 2 Br s 39 0.603998 1 Pb dzz 82 0.574513 2 Br px 37 0.556805 1 Pb dyy 107 0.456795 2 Br dyz 32 -0.365686 1 Pb dyz 34 0.345534 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.257566D-02 MO Center= 8.9D-01, -1.8D-05, -1.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.801391 1 Pb py 21 0.779823 1 Pb pz 17 0.732415 1 Pb py 18 -0.712704 1 Pb pz 35 -0.653220 1 Pb dxy 36 0.635639 1 Pb dxz 83 0.564753 2 Br py 84 -0.549551 2 Br pz 104 0.505099 2 Br dxy 105 -0.491505 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.502209D-03 MO Center= 3.9D-01, 3.1D-05, 3.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.015712 1 Pb pz 20 0.988375 1 Pb py 18 -0.839937 1 Pb pz 17 -0.817330 1 Pb py 84 -0.594079 2 Br pz 83 -0.578092 2 Br py 36 0.515889 1 Pb dxz 35 0.502004 1 Pb dxy 105 -0.365476 2 Br dxz 104 -0.355638 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.918615D-02 MO Center= 2.6D-01, -7.9D-06, -8.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.383267 1 Pb s 65 -2.173055 2 Br s 37 -1.935256 1 Pb dyy 39 -1.927614 1 Pb dzz 5 -1.841204 1 Pb s 82 -0.797272 2 Br px 16 0.693737 1 Pb px 100 0.485503 2 Br dyy 102 0.485494 2 Br dzz 64 0.464394 2 Br s Vector 44 Occ=0.000000D+00 E= 4.975416D-02 MO Center= 1.7D+00, 4.8D-06, 5.0D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.791706 2 Br dyy 108 -0.791726 2 Br dzz 37 -0.422160 1 Pb dyy 39 0.422184 1 Pb dzz 94 0.099030 2 Br dyy 96 -0.099033 2 Br dzz 53 0.086724 1 Pb fxyy 55 -0.086723 1 Pb fxzz 88 -0.081620 2 Br dyy 90 0.081620 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.135586D-02 MO Center= 1.5D+00, 5.1D-06, 5.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.530798 2 Br dyz 38 -0.895658 1 Pb dyz 65 0.557070 2 Br s 6 -0.446924 1 Pb s 66 0.322627 2 Br s 106 -0.234137 2 Br dyy 37 0.221428 1 Pb dyy 39 0.196945 1 Pb dzz 95 0.191348 2 Br dyz 108 -0.192286 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.266295D-02 MO Center= 1.5D+00, -7.7D-05, -7.9D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.145075 1 Pb s 66 2.081119 2 Br s 65 1.890441 2 Br s 103 -1.785078 2 Br dxx 34 -1.559324 1 Pb dxx 5 -1.320561 1 Pb s 16 1.252729 1 Pb px 19 -1.093532 1 Pb px 37 -0.958877 1 Pb dyy 39 -0.956602 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.133903D-01 MO Center= 1.1D+00, -1.1D-04, -1.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.692281 1 Pb s 66 5.588403 2 Br s 5 -3.651155 1 Pb s 65 3.289164 2 Br s 37 -2.918288 1 Pb dyy 39 -2.915845 1 Pb dzz 34 -2.702985 1 Pb dxx 106 -2.465429 2 Br dyy 108 -2.467049 2 Br dzz 103 -1.600826 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.139041D-01 MO Center= 8.4D-01, 5.0D-05, 5.1D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.409336 1 Pb dxz 35 1.371411 1 Pb dxy 105 1.352718 2 Br dxz 104 1.316316 2 Br dxy 84 -0.476473 2 Br pz 83 -0.463651 2 Br py 21 0.441806 1 Pb pz 20 0.429916 1 Pb py 30 -0.277417 1 Pb dxz 75 0.271403 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.201978D-01 MO Center= 7.6D-01, -4.5D-06, -4.7D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.377742 1 Pb dxy 36 -1.340667 1 Pb dxz 104 1.296957 2 Br dxy 105 -1.262056 2 Br dxz 83 -0.509191 2 Br py 84 0.495489 2 Br pz 20 0.492889 1 Pb py 21 -0.479626 1 Pb pz 74 0.337522 2 Br py 75 -0.328439 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.433782D-01 MO Center= 1.4D+00, 5.5D-05, 5.7D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.146384 1 Pb s 34 -4.195602 1 Pb dxx 5 -3.803930 1 Pb s 37 -2.589122 1 Pb dyy 39 -2.587305 1 Pb dzz 65 -2.014613 2 Br s 103 1.886916 2 Br dxx 73 1.669912 2 Br px 66 -1.330012 2 Br s 82 -1.187085 2 Br px Vector 51 Occ=0.000000D+00 E= 1.814377D-01 MO Center= 1.9D+00, 2.3D-06, 2.4D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880592 2 Br py 81 -2.802953 2 Br pz 74 2.257221 2 Br py 75 -2.196382 2 Br pz 125 -1.576336 2 Br fyyy 127 -1.574280 2 Br fyzz 126 1.531677 2 Br fyyz 128 1.533907 2 Br fzzz 120 -1.514126 2 Br fxxy 121 1.473316 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823018D-01 MO Center= 2.0D+00, 4.3D-05, 4.4D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.913147 2 Br pz 80 2.834635 2 Br py 75 2.303494 2 Br pz 74 2.241415 2 Br py 126 -1.602038 2 Br fyyz 128 -1.599689 2 Br fzzz 125 -1.556511 2 Br fyyy 127 -1.559060 2 Br fyzz 121 -1.538589 2 Br fxxz 120 -1.497124 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723665D-01 MO Center= 2.2D-01, -1.2D-05, -1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.177150 1 Pb s 79 -5.773150 2 Br px 34 -4.828533 1 Pb dxx 5 -4.158686 1 Pb s 37 -2.689856 1 Pb dyy 39 -2.688725 1 Pb dzz 73 -2.675705 2 Br px 103 2.419584 2 Br dxx 119 2.341296 2 Br fxxx 122 2.273717 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.175322D-01 MO Center= -1.1D+00, -4.6D-07, -4.7D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.378339 1 Pb pz 17 3.287453 1 Pb py 52 -1.753045 1 Pb fxxz 51 -1.705884 1 Pb fxxy 59 -1.575707 1 Pb fzzz 56 -1.536798 1 Pb fyyy 57 -1.451659 1 Pb fyyz 58 -1.402161 1 Pb fyzz 21 -1.220304 1 Pb pz 20 -1.187474 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.229734D-01 MO Center= -2.4D-01, 5.0D-06, 5.1D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.203669 1 Pb px 79 3.474770 2 Br px 6 -3.255057 1 Pb s 65 -3.243512 2 Br s 34 2.914487 1 Pb dxx 50 -2.009767 1 Pb fxxx 5 1.947192 1 Pb s 53 -1.165284 1 Pb fxyy 55 -1.168184 1 Pb fxzz 122 -1.059320 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490847D-01 MO Center= -1.1D+00, -9.8D-08, -9.8D-08, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.270125 1 Pb py 18 -3.182149 1 Pb pz 51 -1.690180 1 Pb fxxy 52 1.644710 1 Pb fxxz 58 -1.563440 1 Pb fyzz 57 1.535591 1 Pb fyyz 56 -1.394707 1 Pb fyyy 59 1.352447 1 Pb fzzz 20 -1.110299 1 Pb py 21 1.080429 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.204763D-01 MO Center= 6.3D-01, 1.4D-06, 1.4D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.310798 2 Br fxxy 121 -1.275508 2 Br fxxz 51 1.072451 1 Pb fxxy 52 -1.043579 1 Pb fxxz 104 0.963904 2 Br dxy 105 -0.937953 2 Br dxz 74 -0.823998 2 Br py 75 0.801812 2 Br pz 98 -0.789340 2 Br dxy 99 0.768089 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.287190D-01 MO Center= 8.9D-01, 5.9D-05, 6.1D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.298626 2 Br fxxz 120 1.263665 2 Br fxxy 105 1.086951 2 Br dxz 104 1.057688 2 Br dxy 52 0.974830 1 Pb fxxz 99 -0.969850 2 Br dxz 51 0.948585 1 Pb fxxy 98 -0.943740 2 Br dxy 75 -0.819714 2 Br pz 74 -0.797647 2 Br py Vector 59 Occ=0.000000D+00 E= 4.387050D-01 MO Center= 1.3D-01, -2.3D-05, -2.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.813464 1 Pb px 54 2.555541 1 Pb fxyz 79 1.568250 2 Br px 103 -1.254608 2 Br dxx 53 -1.097868 1 Pb fxyy 65 -1.097920 2 Br s 55 -1.028083 1 Pb fxzz 34 0.949854 1 Pb dxx 101 -0.919727 2 Br dyz 123 -0.847244 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.436174D-01 MO Center= 1.3D-02, -2.7D-06, -2.8D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.425251 1 Pb fxyy 55 -1.425298 1 Pb fxzz 100 -0.603142 2 Br dyy 102 0.603147 2 Br dzz 122 -0.485054 2 Br fxyy 124 0.485043 2 Br fxzz 106 0.395849 2 Br dyy 108 -0.395832 2 Br dzz 43 0.217408 1 Pb fxyy 45 -0.217416 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.548949D-01 MO Center= 8.8D-01, -2.1D-05, -2.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.048915 1 Pb px 6 3.096338 1 Pb s 79 2.058665 2 Br px 103 -1.856186 2 Br dxx 55 -1.550135 1 Pb fxzz 53 -1.516923 1 Pb fxyy 65 -1.393636 2 Br s 97 1.274085 2 Br dxx 5 -1.267027 1 Pb s 54 -1.217818 1 Pb fxyz Vector 62 Occ=0.000000D+00 E= 4.731039D-01 MO Center= -8.1D-01, -3.2D-06, -3.3D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.476964 1 Pb fyyz 58 -1.352357 1 Pb fyzz 59 -0.586529 1 Pb fzzz 56 0.547649 1 Pb fyyy 98 0.463374 2 Br dxy 99 -0.450687 2 Br dxz 104 -0.410326 2 Br dxy 105 0.399094 2 Br dxz 47 0.227141 1 Pb fyyz 48 -0.207444 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.732016D-01 MO Center= -9.0D-01, -2.5D-06, -2.5D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.631997 1 Pb fyzz 57 1.509237 1 Pb fyyz 56 -0.463243 1 Pb fyyy 59 -0.420035 1 Pb fzzz 99 0.373122 2 Br dxz 98 0.362813 2 Br dxy 105 -0.326736 2 Br dxz 104 -0.317706 2 Br dxy 48 0.260998 1 Pb fyzz 47 0.241850 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.793748D-01 MO Center= 1.4D+00, 4.8D-06, 5.0D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984842 2 Br dyy 102 -0.984828 2 Br dzz 53 0.884405 1 Pb fxyy 55 -0.884564 1 Pb fxzz 106 -0.825057 2 Br dyy 108 0.825157 2 Br dzz 122 -0.496498 2 Br fxyy 124 0.496505 2 Br fxzz 43 0.137448 1 Pb fxyy 45 -0.137475 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.799396D-01 MO Center= 1.4D+00, 2.1D-06, 2.2D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.930184 2 Br dyz 54 1.791931 1 Pb fxyz 107 -1.620683 2 Br dyz 123 -1.005292 2 Br fxyz 6 -0.559147 1 Pb s 16 -0.475159 1 Pb px 65 0.309187 2 Br s 44 0.277241 1 Pb fxyz 89 -0.263623 2 Br dyz 97 -0.263176 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.883148D-01 MO Center= 1.3D+00, -1.4D-06, -1.5D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.443244 2 Br dxy 99 -1.404396 2 Br dxz 104 -1.187400 2 Br dxy 105 1.155439 2 Br dxz 56 -0.488827 1 Pb fyyy 59 0.489631 1 Pb fzzz 74 -0.466421 2 Br py 51 0.459602 1 Pb fxxy 75 0.453868 2 Br pz 120 0.453734 2 Br fxxy Vector 67 Occ=0.000000D+00 E= 4.942561D-01 MO Center= 1.2D+00, 9.4D-07, 9.7D-07, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.361604 2 Br dxz 98 1.324955 2 Br dxy 105 -1.103021 2 Br dxz 104 -1.073332 2 Br dxy 58 -0.703863 1 Pb fyzz 57 -0.690100 1 Pb fyyz 121 0.618883 2 Br fxxz 120 0.602223 2 Br fxxy 52 0.575329 1 Pb fxxz 51 0.559842 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.971461D-01 MO Center= 1.3D+00, -2.7D-05, -2.8D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.477927 2 Br s 73 3.962922 2 Br px 6 2.709017 1 Pb s 97 -2.638578 2 Br dxx 119 -2.366203 2 Br fxxx 70 2.079310 2 Br px 64 -2.044004 2 Br s 66 2.023932 2 Br s 79 1.841454 2 Br px 106 -1.775272 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 0.000110 0.000001 0.000001 2 Br 3.945174 0.000000 0.000000 -0.000110 -0.000001 -0.000001 atom: 2 xyz: 2(+) wall time: 567.1 date: Fri May 13 12:17:16 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633556842 One electron energy = -4163.593955773381 Coulomb energy = 1374.692763102678 Exchange-Corr. energy = -107.041834107898 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782296 Total iterative time = 11.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, 5.3D-03, 1.0D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680472 2 Br dyz 95 0.128942 2 Br dyz 90 0.026218 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, 1.0D-05, -2.1D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408889 1 Pb dyy 27 -0.388366 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, 1.5D-06, -1.0D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130072 1 Pb dxy 24 -1.099655 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, -2.1D-05, 2.7D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120431 1 Pb dxz 23 1.090229 1 Pb dxy 30 0.197932 1 Pb dxz 29 0.192597 1 Pb dxy 25 0.025651 1 Pb dyy Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, 2.6D-05, -2.3D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782053 1 Pb dyy 27 -0.782084 1 Pb dzz 31 0.136659 1 Pb dyy 33 -0.136665 1 Pb dzz 26 0.042671 1 Pb dyz 23 -0.035767 1 Pb dxy 24 -0.035469 1 Pb dxz Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, 3.0D-06, -9.2D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242288 1 Pb dzz 32 0.240194 1 Pb dyz 25 0.204753 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, 5.2D-03, -6.7D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, 2.6D-04, 1.3D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027515 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337425 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158993 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, 4.7D-03, -4.5D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093897 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, 5.2D-03, 2.4D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304385 2 Br pz 74 0.296220 2 Br py 78 0.254070 2 Br pz 77 0.247254 2 Br py 81 0.160709 2 Br pz 80 0.156399 2 Br py 121 0.077468 2 Br fxxz 120 0.075390 2 Br fxxy 72 -0.069967 2 Br pz 71 -0.068091 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, 5.2D-03, -1.4D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307748 2 Br py 75 -0.299493 2 Br pz 77 0.253224 2 Br py 78 -0.246432 2 Br pz 80 0.165834 2 Br py 81 -0.161385 2 Br pz 120 0.078235 2 Br fxxy 121 -0.076137 2 Br fxxz 71 -0.068618 2 Br py 72 0.066777 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, 1.3D-04, 4.3D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420461 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327819 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070486 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908320D-01 MO Center= -1.0D+00, 1.2D-04, 1.4D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074359 2 Br py 75 0.072362 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, 1.9D-04, 2.8D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243079 2 Br px 6 0.214784 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156595D-01 MO Center= -2.1D-01, 1.3D-03, -8.1D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665451 2 Br s 6 2.477140 1 Pb s 5 -1.604977 1 Pb s 19 -1.051939 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831480 2 Br dyy 108 -0.832209 2 Br dzz 82 -0.804793 2 Br px 65 0.789352 2 Br s 37 -0.741426 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970511D-02 MO Center= 2.1D+00, 3.6D-03, 6.4D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546252 1 Pb s 82 -1.141860 2 Br px 19 -1.012838 1 Pb px 5 -0.923021 1 Pb s 66 -0.850393 2 Br s 16 0.723912 1 Pb px 34 -0.659075 1 Pb dxx 37 -0.461412 1 Pb dyy 39 -0.462078 1 Pb dzz 103 0.428134 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224841D-02 MO Center= 1.6D+00, 5.3D-03, -8.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882161 2 Br py 84 -0.859097 2 Br pz 80 -0.639045 2 Br py 81 0.622359 2 Br pz 17 -0.533013 1 Pb py 18 0.518998 1 Pb pz 74 -0.516411 2 Br py 75 0.502974 2 Br pz 20 0.314845 1 Pb py 21 -0.306543 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731394D-02 MO Center= 2.0D+00, 6.1D-03, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978798 2 Br pz 83 0.953138 2 Br py 81 -0.672232 2 Br pz 80 -0.654584 2 Br py 75 -0.578733 2 Br pz 74 -0.563497 2 Br py 18 -0.295670 1 Pb pz 17 -0.287971 1 Pb py 126 0.286954 2 Br fyyz 128 0.288141 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767876D-02 MO Center= -1.3D-01, 1.3D-03, 1.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505856 1 Pb px 16 -1.135918 1 Pb px 79 0.915285 2 Br px 82 -0.795412 2 Br px 65 0.732864 2 Br s 73 0.538565 2 Br px 103 -0.510776 2 Br dxx 6 -0.454370 1 Pb s 122 -0.398773 2 Br fxyy 124 -0.398845 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659279D-02 MO Center= -1.0D+00, 3.2D-04, -2.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239771 1 Pb py 21 -1.206701 1 Pb pz 17 -1.113987 1 Pb py 18 1.084278 1 Pb pz 83 -0.558866 2 Br py 84 0.544010 2 Br pz 35 -0.376778 1 Pb dxy 36 0.366702 1 Pb dxz 104 0.293134 2 Br dxy 105 -0.285302 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220610D-02 MO Center= -1.3D+00, -6.7D-04, -2.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164576 1 Pb pz 20 1.133463 1 Pb py 18 -1.060214 1 Pb pz 17 -1.031874 1 Pb py 36 -0.483871 1 Pb dxz 35 -0.470984 1 Pb dxy 105 0.351943 2 Br dxz 104 0.342566 2 Br dxy 84 -0.325533 2 Br pz 83 -0.316796 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239851D-02 MO Center= 1.0D+00, 3.7D-03, -1.0D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638537 1 Pb dxy 36 0.621890 1 Pb dxz 104 0.604293 2 Br dxy 17 0.598549 1 Pb py 105 -0.588510 2 Br dxz 18 -0.582987 1 Pb pz 20 -0.557529 1 Pb py 21 0.543077 1 Pb pz 83 0.422001 2 Br py 84 -0.411020 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134618D-02 MO Center= 8.9D-01, 3.7D-03, 2.0D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755532 1 Pb pz 18 0.738251 1 Pb pz 20 -0.735739 1 Pb py 17 0.718948 1 Pb py 36 -0.587310 1 Pb dxz 35 -0.572009 1 Pb dxy 105 0.543545 2 Br dxz 104 0.529412 2 Br dxy 84 0.460625 2 Br pz 83 0.448594 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598507D-05 MO Center= -6.0D-03, 1.6D-03, -9.4D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466058 1 Pb dyz 107 0.863346 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206447 1 Pb dxx 32 -0.173033 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149478 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390444D-04 MO Center= -5.1D-03, 1.6D-03, 4.0D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727634 1 Pb dyy 39 -0.727741 1 Pb dzz 106 0.432072 2 Br dyy 108 -0.432076 2 Br dzz 25 -0.179222 1 Pb dyy 27 0.179225 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075295 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880638D-02 MO Center= 5.8D-02, 1.9D-03, -6.4D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982945 1 Pb s 65 -2.193735 2 Br s 37 -1.789110 1 Pb dyy 39 -1.785734 1 Pb dzz 5 -1.436222 1 Pb s 106 0.797301 2 Br dyy 108 0.796672 2 Br dzz 100 0.574318 2 Br dyy 102 0.574393 2 Br dzz 82 -0.560555 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173832D-02 MO Center= 1.0D+00, 3.5D-03, 1.3D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379510 2 Br dyz 38 -1.204708 1 Pb dyz 26 0.260873 1 Pb dyz 66 0.209884 2 Br s 95 0.181516 2 Br dyz 54 0.154739 1 Pb fxyz 89 -0.151083 2 Br dyz 79 0.128430 2 Br px 32 0.127467 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182313D-02 MO Center= 9.9D-01, 3.5D-03, -1.3D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689690 2 Br dyy 108 -0.689577 2 Br dzz 37 -0.598669 1 Pb dyy 39 0.598929 1 Pb dzz 25 0.136590 1 Pb dyy 27 -0.136603 1 Pb dzz 94 0.090790 2 Br dyy 96 -0.090783 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079339 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953032D-02 MO Center= 6.1D-01, 2.7D-03, -1.3D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113289 1 Pb s 34 -2.087860 1 Pb dxx 5 -1.642350 1 Pb s 37 -1.257722 1 Pb dyy 39 -1.258022 1 Pb dzz 16 1.162754 1 Pb px 66 1.154989 2 Br s 19 -1.113912 1 Pb px 103 -1.033030 2 Br dxx 65 0.852981 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090737D-01 MO Center= 9.2D-01, 3.4D-03, -2.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.283966 1 Pb s 66 5.525126 2 Br s 5 -4.118039 1 Pb s 37 -3.367447 1 Pb dyy 39 -3.365879 1 Pb dzz 65 3.168483 2 Br s 34 -3.059826 1 Pb dxx 106 -2.371144 2 Br dyy 108 -2.372158 2 Br dzz 103 -1.730054 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347200D-01 MO Center= 4.8D-01, 2.6D-03, -1.1D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.386477 1 Pb dxy 36 -1.352278 1 Pb dxz 104 1.109798 2 Br dxy 105 -1.082506 2 Br dxz 83 -0.504799 2 Br py 84 0.492474 2 Br pz 20 0.474303 1 Pb py 21 -0.462702 1 Pb pz 74 0.434482 2 Br py 75 -0.424046 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347992D-01 MO Center= 6.0D-01, 2.7D-03, -1.1D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.333959 1 Pb dxz 35 1.301289 1 Pb dxy 105 1.102851 2 Br dxz 104 1.075755 2 Br dxy 84 -0.539743 2 Br pz 75 0.531937 2 Br pz 83 -0.526392 2 Br py 74 0.518615 2 Br py 21 0.501229 1 Pb pz 20 0.488850 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579260D-01 MO Center= 2.2D+00, 5.3D-03, 6.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513689 1 Pb s 34 -3.023570 1 Pb dxx 65 -2.974520 2 Br s 5 -2.628910 1 Pb s 73 2.272089 2 Br px 79 1.897355 2 Br px 103 1.871373 2 Br dxx 37 -1.813532 1 Pb dyy 39 -1.813442 1 Pb dzz 66 -1.797890 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850192D-01 MO Center= 1.9D+00, 5.0D-03, -1.1D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879073 2 Br py 81 -2.802658 2 Br pz 74 2.304052 2 Br py 75 -2.242910 2 Br pz 125 -1.580884 2 Br fyyy 127 -1.576301 2 Br fyzz 120 -1.543548 2 Br fxxy 126 1.534085 2 Br fyyz 128 1.539056 2 Br fzzz 121 1.502586 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884419D-01 MO Center= 1.8D+00, 4.9D-03, 2.0D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849258 2 Br pz 80 2.773659 2 Br py 75 2.262682 2 Br pz 74 2.202634 2 Br py 126 -1.559762 2 Br fyyz 128 -1.555566 2 Br fzzz 121 -1.523355 2 Br fxxz 125 -1.514170 2 Br fyyy 127 -1.518726 2 Br fyzz 120 -1.482929 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827456D-01 MO Center= -4.4D-02, 1.6D-03, -2.9D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689412 1 Pb s 79 -5.439658 2 Br px 34 -5.096514 1 Pb dxx 5 -4.218084 1 Pb s 37 -2.800841 1 Pb dyy 39 -2.800939 1 Pb dzz 103 2.465479 2 Br dxx 73 -2.044308 2 Br px 122 1.968495 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, 1.8D-03, 2.5D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657104 2 Br s 79 2.131298 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595445 1 Pb dxx 6 -1.255799 1 Pb s 5 1.012674 1 Pb s 100 0.781089 2 Br dyy 102 0.780647 2 Br dzz 122 -0.773189 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, 5.8D-05, 4.5D-05, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109136 1 Pb pz 17 3.022991 1 Pb py 52 -1.588737 1 Pb fxxz 51 -1.544646 1 Pb fxxy 57 -1.259243 1 Pb fyyz 59 -1.238120 1 Pb fzzz 58 -1.226119 1 Pb fyzz 56 -1.203147 1 Pb fyyy 21 -1.012046 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, 5.4D-06, 1.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122905 1 Pb py 18 -3.036430 1 Pb pz 51 -1.653206 1 Pb fxxy 52 1.607500 1 Pb fxxz 58 -1.333349 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288826 1 Pb fyyy 59 1.251945 1 Pb fzzz 20 -0.998234 1 Pb py 21 0.970568 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207364D-01 MO Center= 6.9D-01, 3.0D-03, -3.6D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248084 2 Br fxxy 121 -1.214527 2 Br fxxz 51 1.038946 1 Pb fxxy 104 1.017091 2 Br dxy 52 -1.010995 1 Pb fxxz 105 -0.989737 2 Br dxz 98 -0.760430 2 Br dxy 99 0.739975 2 Br dxz 74 -0.689278 2 Br py 75 0.670746 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, 1.4D-03, 1.9D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071601 1 Pb fxyz 123 -0.959545 2 Br fxyz 101 -0.948354 2 Br dyz 107 0.582765 2 Br dyz 44 0.480255 1 Pb fxyz 113 0.201434 2 Br fxyz 6 -0.190094 1 Pb s 16 -0.161702 1 Pb px 89 0.153748 2 Br dyz 79 -0.142429 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298107D-01 MO Center= 7.8D-01, 3.0D-03, -1.8D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207706 2 Br fxxz 120 1.175219 2 Br fxxy 105 1.063816 2 Br dxz 104 1.035172 2 Br dxy 52 1.007074 1 Pb fxxz 51 0.979938 1 Pb fxxy 99 -0.820485 2 Br dxz 98 -0.798387 2 Br dxy 75 -0.587967 2 Br pz 74 -0.572144 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, 1.5D-03, 3.1D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477726 1 Pb fxyy 55 -1.477826 1 Pb fxzz 100 -0.543179 2 Br dyy 102 0.543182 2 Br dzz 122 -0.473488 2 Br fxyy 124 0.473483 2 Br fxzz 106 0.349572 2 Br dyy 108 -0.349536 2 Br dzz 43 0.235085 1 Pb fxyy 45 -0.235101 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, 5.0D-05, 3.0D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625526 1 Pb fyyz 58 -1.499540 1 Pb fyzz 59 -0.518167 1 Pb fzzz 56 0.475545 1 Pb fyyy 47 0.267091 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084290 2 Br fyyz 49 -0.081930 1 Pb fzzz 127 -0.077433 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, 4.0D-03, 5.1D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699827 2 Br px 103 -2.543210 2 Br dxx 65 -2.326773 2 Br s 34 1.631222 1 Pb dxx 97 1.615429 2 Br dxx 53 -1.596853 1 Pb fxyy 55 -1.597249 1 Pb fxzz 50 -1.293822 1 Pb fxxx 6 1.223589 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, 2.2D-04, -1.1D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512007 1 Pb fyzz 57 1.387626 1 Pb fyyz 56 -0.572482 1 Pb fyyy 59 -0.532911 1 Pb fzzz 99 0.375302 2 Br dxz 98 0.365149 2 Br dxy 105 -0.363075 2 Br dxz 104 -0.353254 2 Br dxy 48 0.249760 1 Pb fyzz 47 0.228809 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713190D-01 MO Center= 1.7D+00, 4.5D-03, 7.5D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090364 2 Br dyz 107 -1.752782 2 Br dyz 54 1.435446 1 Pb fxyz 123 -0.781106 2 Br fxyz 6 -0.526387 1 Pb s 65 -0.466434 2 Br s 89 -0.291254 2 Br dyz 16 0.230999 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226458 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, 4.2D-03, 9.1D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012717 2 Br dyy 102 -1.012685 2 Br dzz 106 -0.856297 2 Br dyy 108 0.856345 2 Br dzz 53 0.811883 1 Pb fxyy 55 -0.811907 1 Pb fxzz 122 -0.434994 2 Br fxyy 124 0.435051 2 Br fxzz 88 -0.140459 2 Br dyy 90 0.140460 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767566D-01 MO Center= 1.5D+00, 4.3D-03, 8.8D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494240 2 Br dxy 99 -1.454114 2 Br dxz 104 -1.332243 2 Br dxy 105 1.296463 2 Br dxz 74 -0.558370 2 Br py 75 0.543372 2 Br pz 51 0.469019 1 Pb fxxy 52 -0.456452 1 Pb fxxz 120 0.436460 2 Br fxxy 121 -0.424740 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, 3.9D-03, -9.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411886 2 Br dxz 98 1.373959 2 Br dxy 105 -1.250905 2 Br dxz 104 -1.217307 2 Br dxy 75 -0.643286 2 Br pz 74 -0.626008 2 Br py 58 -0.599584 1 Pb fyzz 57 -0.584618 1 Pb fyyz 52 0.569145 1 Pb fxxz 51 0.553834 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, 3.4D-03, 1.6D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406319 2 Br s 6 6.724186 1 Pb s 73 3.542123 2 Br px 97 -2.638953 2 Br dxx 5 -2.586225 1 Pb s 16 2.529315 1 Pb px 79 2.505684 2 Br px 64 -2.348156 2 Br s 66 2.274949 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 5.3D-03, 1.1D-07, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681233 2 Br dyz 95 0.126646 2 Br dyz 90 0.029551 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, 7.7D-06, -1.1D-06, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406389 1 Pb dyy 27 -0.384931 1 Pb dzz 28 0.127951 1 Pb dxx 32 0.122797 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058949 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216231D+00 MO Center= -1.1D+00, 2.5D-06, -8.7D-07, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134097 1 Pb dxy 24 -1.103569 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, 1.9D-06, -1.9D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794471 1 Pb dyy 27 -0.794470 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043367 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, 2.3D-06, 3.1D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138889 1 Pb dxz 23 1.108232 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, 3.1D-06, -1.2D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244338 1 Pb dzz 25 0.206714 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046014 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, 5.2D-03, -6.5D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395639D-01 MO Center= -9.8D-01, 1.6D-04, -6.4D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407750 1 Pb s 3 -0.716665 1 Pb s 5 0.490679 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, 5.2D-03, -2.0D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285140 2 Br py 75 -0.277459 2 Br pz 77 0.251374 2 Br py 78 -0.244603 2 Br pz 80 0.177669 2 Br py 81 -0.172883 2 Br pz 71 -0.077056 2 Br py 72 0.074980 2 Br pz 120 0.075347 2 Br fxxy 121 -0.073317 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, 5.2D-03, 1.9D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295716 2 Br pz 74 0.287749 2 Br py 78 0.249183 2 Br pz 77 0.242470 2 Br py 81 0.178841 2 Br pz 80 0.174024 2 Br py 72 -0.071732 2 Br pz 121 0.070186 2 Br fxxz 71 -0.069800 2 Br py 120 0.068295 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781603D-01 MO Center= 1.3D+00, 3.9D-03, -7.7D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315736 1 Pb px 76 -0.291412 2 Br px 6 -0.275464 1 Pb s 79 -0.216001 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148055 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912998D-01 MO Center= -1.0D+00, 8.5D-05, -1.3D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485423 1 Pb py 18 -0.472354 1 Pb pz 11 -0.287031 1 Pb py 12 0.279304 1 Pb pz 20 0.182698 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, 9.6D-05, 7.5D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647140 1 Pb pz 17 0.629718 1 Pb py 12 -0.268172 1 Pb pz 11 -0.260952 1 Pb py 21 0.199583 1 Pb pz 20 0.194208 1 Pb py 15 0.184633 1 Pb pz 14 0.179663 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, 6.5D-04, -1.2D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929347 1 Pb s 16 0.677511 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303238 2 Br px 65 -0.261986 2 Br s 34 -0.246839 1 Pb dxx 37 -0.206926 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199715 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, 2.2D-03, 3.5D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882245 1 Pb s 66 -3.046596 2 Br s 5 -1.123646 1 Pb s 39 -1.099424 1 Pb dzz 37 -1.090555 1 Pb dyy 82 0.806824 2 Br px 34 -0.796619 1 Pb dxx 106 0.734262 2 Br dyy 108 0.733606 2 Br dzz 103 0.594923 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770484D-02 MO Center= 3.1D+00, 8.1D-03, -6.6D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759574 1 Pb s 66 1.462676 2 Br s 82 0.923784 2 Br px 5 -0.707412 1 Pb s 73 -0.671460 2 Br px 79 -0.638715 2 Br px 39 -0.631200 1 Pb dzz 37 -0.622737 1 Pb dyy 119 0.329530 2 Br fxxx 38 -0.310146 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303929D-02 MO Center= 1.7D+00, 3.9D-03, 9.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.919258 2 Br py 84 -0.896339 2 Br pz 80 -0.638906 2 Br py 81 0.622869 2 Br pz 74 -0.500733 2 Br py 75 0.488009 2 Br pz 17 -0.328522 1 Pb py 18 0.320014 1 Pb pz 125 0.255638 2 Br fyyy 127 0.256050 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288605D-02 MO Center= 1.6D+00, 3.9D-03, -6.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.917711 2 Br pz 83 0.894829 2 Br py 81 -0.581638 2 Br pz 80 -0.567245 2 Br py 36 0.454848 1 Pb dxz 35 0.443094 1 Pb dxy 75 -0.377374 2 Br pz 74 -0.368205 2 Br py 126 0.200414 2 Br fyyz 128 0.201260 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504781D-02 MO Center= -1.7D+00, -1.5D-03, 5.8D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674327 1 Pb px 16 -0.892721 1 Pb px 103 -0.675654 2 Br dxx 79 0.606849 2 Br px 6 0.595865 1 Pb s 10 0.252893 1 Pb px 73 0.253166 2 Br px 66 0.239628 2 Br s 122 -0.237918 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683931D-02 MO Center= -1.3D+00, -5.2D-04, -4.0D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018604 1 Pb py 21 -0.991203 1 Pb pz 17 -0.821092 1 Pb py 18 0.799004 1 Pb pz 35 -0.621886 1 Pb dxy 36 0.605165 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334797 2 Br dxz 83 -0.267960 2 Br py 84 0.260749 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910106D-02 MO Center= -7.4D-01, -1.3D-03, 1.5D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793357 1 Pb dxz 35 0.771999 1 Pb dxy 21 -0.680994 1 Pb pz 20 -0.662669 1 Pb py 18 0.508757 1 Pb pz 17 0.495067 1 Pb py 105 -0.413987 2 Br dxz 104 -0.402850 2 Br dxy 81 0.266668 2 Br pz 80 0.259495 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805279D-02 MO Center= -6.9D-01, 2.6D-03, -1.4D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925861 1 Pb dyy 39 -0.925822 1 Pb dzz 106 0.236094 2 Br dyy 108 -0.236085 2 Br dzz 31 -0.201015 1 Pb dyy 33 0.201019 1 Pb dzz 25 -0.145015 1 Pb dyy 27 0.145018 1 Pb dzz 38 0.050578 1 Pb dyz 122 -0.035260 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572080D-02 MO Center= -3.8D-01, 1.6D-03, 1.5D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726849 1 Pb dyz 6 -1.283041 1 Pb s 5 0.831245 1 Pb s 66 -0.692268 2 Br s 39 0.603672 1 Pb dzz 82 0.576800 2 Br px 37 0.556455 1 Pb dyy 107 0.454405 2 Br dyz 32 -0.365959 1 Pb dyz 34 0.344866 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265507D-02 MO Center= 9.0D-01, 3.4D-03, -4.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800197 1 Pb py 21 0.778653 1 Pb pz 17 0.730415 1 Pb py 18 -0.710753 1 Pb pz 35 -0.653348 1 Pb dxy 36 0.635764 1 Pb dxz 83 0.566657 2 Br py 84 -0.551401 2 Br pz 104 0.504655 2 Br dxy 105 -0.491072 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603893D-03 MO Center= 4.0D-01, 2.4D-03, 1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014983 1 Pb pz 20 0.987660 1 Pb py 18 -0.838762 1 Pb pz 17 -0.816179 1 Pb py 84 -0.595432 2 Br pz 83 -0.579404 2 Br py 36 0.515115 1 Pb dxz 35 0.501244 1 Pb dxy 105 -0.364973 2 Br dxz 104 -0.355144 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904439D-02 MO Center= 2.7D-01, 2.2D-03, -5.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364316 1 Pb s 65 -2.166020 2 Br s 37 -1.930685 1 Pb dyy 39 -1.922911 1 Pb dzz 5 -1.834212 1 Pb s 82 -0.799138 2 Br px 16 0.685382 1 Pb px 100 0.484057 2 Br dyy 102 0.484042 2 Br dzz 64 0.463064 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985207D-02 MO Center= 1.7D+00, 4.7D-03, 2.7D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792104 2 Br dyy 108 -0.792119 2 Br dzz 37 -0.419808 1 Pb dyy 39 0.419838 1 Pb dzz 94 0.099087 2 Br dyy 96 -0.099089 2 Br dzz 53 0.086430 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143030D-02 MO Center= 1.5D+00, 4.4D-03, 1.5D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532554 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549463 2 Br s 6 -0.435431 1 Pb s 66 0.321232 2 Br s 106 -0.231956 2 Br dyy 37 0.217161 1 Pb dyy 39 0.192812 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190055 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238649D-02 MO Center= 1.5D+00, 3.2D-03, -1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173826 1 Pb s 66 2.088418 2 Br s 65 1.883702 2 Br s 103 -1.779154 2 Br dxx 34 -1.572026 1 Pb dxx 5 -1.334346 1 Pb s 16 1.247611 1 Pb px 19 -1.095870 1 Pb px 37 -0.969948 1 Pb dyy 39 -0.967646 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135700D-01 MO Center= 1.1D+00, 3.1D-03, -4.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687260 1 Pb s 66 5.584690 2 Br s 5 -3.648412 1 Pb s 65 3.293728 2 Br s 37 -2.915213 1 Pb dyy 39 -2.912788 1 Pb dzz 34 -2.700648 1 Pb dxx 106 -2.466773 2 Br dyy 108 -2.468391 2 Br dzz 103 -1.598281 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137572D-01 MO Center= 8.5D-01, 3.0D-03, -1.7D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405918 1 Pb dxz 35 1.368115 1 Pb dxy 105 1.350908 2 Br dxz 104 1.314569 2 Br dxy 84 -0.473847 2 Br pz 83 -0.461098 2 Br py 21 0.441046 1 Pb pz 20 0.429193 1 Pb py 30 -0.276700 1 Pb dxz 29 -0.269259 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200473D-01 MO Center= 7.6D-01, 2.5D-03, 4.7D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374954 1 Pb dxy 36 -1.337992 1 Pb dxz 104 1.295425 2 Br dxy 105 -1.260611 2 Br dxz 83 -0.506261 2 Br py 20 0.491858 1 Pb py 84 0.492654 2 Br pz 21 -0.478632 1 Pb pz 74 0.332821 2 Br py 75 -0.323875 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432830D-01 MO Center= 1.4D+00, 5.2D-03, 2.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142466 1 Pb s 34 -4.186140 1 Pb dxx 5 -3.801678 1 Pb s 37 -2.587683 1 Pb dyy 39 -2.585868 1 Pb dzz 65 -2.028216 2 Br s 103 1.889641 2 Br dxx 73 1.670259 2 Br px 66 -1.334026 2 Br s 82 -1.190320 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, 5.3D-03, -2.6D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880006 2 Br py 81 -2.802461 2 Br pz 74 2.258232 2 Br py 75 -2.197425 2 Br pz 125 -1.576680 2 Br fyyy 127 -1.574631 2 Br fyzz 126 1.532061 2 Br fyyz 128 1.534284 2 Br fzzz 120 -1.514406 2 Br fxxy 121 1.473628 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, 5.6D-03, 3.9D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912224 2 Br pz 80 2.833802 2 Br py 75 2.304244 2 Br pz 74 2.242198 2 Br py 126 -1.602159 2 Br fyyz 128 -1.599823 2 Br fzzz 125 -1.556678 2 Br fyyy 127 -1.559214 2 Br fyzz 121 -1.538726 2 Br fxxz 120 -1.497292 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723843D-01 MO Center= 2.3D-01, 2.0D-03, -4.8D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194981 1 Pb s 79 -5.768381 2 Br px 34 -4.828818 1 Pb dxx 5 -4.159323 1 Pb s 37 -2.688463 1 Pb dyy 39 -2.687333 1 Pb dzz 73 -2.681230 2 Br px 103 2.405441 2 Br dxx 119 2.345047 2 Br fxxx 122 2.277000 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174656D-01 MO Center= -1.1D+00, -1.0D-04, -4.2D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377571 1 Pb pz 17 3.286746 1 Pb py 52 -1.752373 1 Pb fxxz 51 -1.705260 1 Pb fxxy 59 -1.575804 1 Pb fzzz 56 -1.536903 1 Pb fyyy 57 -1.451652 1 Pb fyyz 58 -1.402150 1 Pb fyzz 21 -1.219746 1 Pb pz 20 -1.186934 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, 1.5D-03, 1.0D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177954 1 Pb px 79 3.413612 2 Br px 6 -3.253126 1 Pb s 65 -3.223349 2 Br s 34 2.886441 1 Pb dxx 50 -2.014230 1 Pb fxxx 5 1.939942 1 Pb s 53 -1.164816 1 Pb fxyy 55 -1.167693 1 Pb fxzz 122 -1.041800 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490286D-01 MO Center= -1.1D+00, -4.8D-06, 2.1D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269561 1 Pb py 18 -3.181592 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.643007 1 Pb fxxz 58 -1.564100 1 Pb fyzz 57 1.536254 1 Pb fyyz 56 -1.395088 1 Pb fyyy 59 1.352806 1 Pb fzzz 20 -1.109823 1 Pb py 21 1.079962 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, 3.1D-03, -2.7D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314659 2 Br fxxy 121 -1.279248 2 Br fxxz 51 1.082074 1 Pb fxxy 52 -1.052933 1 Pb fxxz 104 0.952912 2 Br dxy 105 -0.927248 2 Br dxz 74 -0.827289 2 Br py 75 0.805000 2 Br pz 98 -0.778438 2 Br dxy 99 0.757470 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, 3.7D-03, 4.4D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303312 2 Br fxxz 120 1.268189 2 Br fxxy 105 1.078590 2 Br dxz 104 1.049516 2 Br dxy 52 0.982868 1 Pb fxxz 99 -0.961876 2 Br dxz 51 0.956374 1 Pb fxxy 98 -0.935953 2 Br dxy 75 -0.822817 2 Br pz 74 -0.800649 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, 1.8D-03, -6.0D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853769 1 Pb px 54 2.541371 1 Pb fxyz 79 1.593385 2 Br px 103 -1.275087 2 Br dxx 53 -1.115651 1 Pb fxyy 65 -1.094015 2 Br s 55 -1.046264 1 Pb fxzz 34 0.950535 1 Pb dxx 101 -0.910483 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, 1.8D-03, 2.6D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426654 1 Pb fxyy 55 -1.426710 1 Pb fxzz 100 -0.603046 2 Br dyy 102 0.603053 2 Br dzz 122 -0.481655 2 Br fxyy 124 0.481649 2 Br fxzz 106 0.396004 2 Br dyy 108 -0.395987 2 Br dzz 43 0.217639 1 Pb fxyy 45 -0.217648 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, 2.9D-03, -4.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004617 1 Pb px 6 3.090744 1 Pb s 79 2.042430 2 Br px 103 -1.839629 2 Br dxx 55 -1.537334 1 Pb fxzz 53 -1.503126 1 Pb fxyy 65 -1.348770 2 Br s 5 -1.268899 1 Pb s 54 -1.254750 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730657D-01 MO Center= -8.1D-01, 3.9D-04, -1.1D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475564 1 Pb fyyz 58 -1.351164 1 Pb fyzz 59 -0.586209 1 Pb fzzz 56 0.547395 1 Pb fyyy 98 0.468390 2 Br dxy 99 -0.455596 2 Br dxz 104 -0.414869 2 Br dxy 105 0.403542 2 Br dxz 47 0.226981 1 Pb fyyz 48 -0.207315 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731588D-01 MO Center= -8.9D-01, 2.4D-04, -9.6D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630692 1 Pb fyzz 57 1.508108 1 Pb fyyz 56 -0.463050 1 Pb fyyy 59 -0.419920 1 Pb fzzz 99 0.378529 2 Br dxz 98 0.368097 2 Br dxy 105 -0.331539 2 Br dxz 104 -0.322399 2 Br dxy 48 0.260774 1 Pb fyzz 47 0.241650 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796836D-01 MO Center= 1.4D+00, 4.2D-03, 1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984943 2 Br dyy 102 -0.984936 2 Br dzz 53 0.885585 1 Pb fxyy 55 -0.885781 1 Pb fxzz 106 -0.824713 2 Br dyy 108 0.824820 2 Br dzz 122 -0.493272 2 Br fxyy 124 0.493270 2 Br fxzz 43 0.137831 1 Pb fxyy 45 -0.137864 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802384D-01 MO Center= 1.4D+00, 4.1D-03, 8.7D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931853 2 Br dyz 54 1.793340 1 Pb fxyz 107 -1.621114 2 Br dyz 123 -0.998298 2 Br fxyz 6 -0.552494 1 Pb s 16 -0.461738 1 Pb px 65 0.300696 2 Br s 44 0.277871 1 Pb fxyz 89 -0.263973 2 Br dyz 97 -0.258350 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, 4.0D-03, -6.1D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446794 2 Br dxy 99 -1.407909 2 Br dxz 104 -1.191099 2 Br dxy 105 1.159091 2 Br dxz 56 -0.487972 1 Pb fyyy 59 0.488963 1 Pb fzzz 74 -0.456969 2 Br py 51 0.453052 1 Pb fxxy 75 0.444691 2 Br pz 52 -0.440890 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938488D-01 MO Center= 1.2D+00, 3.8D-03, 2.4D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365024 2 Br dxz 98 1.328323 2 Br dxy 105 -1.106090 2 Br dxz 104 -1.076343 2 Br dxy 58 -0.706569 1 Pb fyzz 57 -0.692421 1 Pb fyyz 121 0.608319 2 Br fxxz 120 0.591953 2 Br fxxy 52 0.571583 1 Pb fxxz 51 0.556210 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963944D-01 MO Center= 1.3D+00, 3.5D-03, -4.1D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458586 2 Br s 73 3.955720 2 Br px 6 2.798805 1 Pb s 97 -2.640614 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038076 2 Br s 66 2.021810 2 Br s 79 1.834956 2 Br px 106 -1.772813 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 0.000002 0.000010 0.000001 2 Br 3.955174 0.010000 0.000000 -0.000002 -0.000010 -0.000001 atom: 2 xyz: 2(-) wall time: 589.8 date: Fri May 13 12:17:38 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633533756 One electron energy = -4163.593955773212 Coulomb energy = 1374.692763125652 Exchange-Corr. energy = -107.041834107955 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782297 Total iterative time = 11.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, -5.3D-03, -4.4D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680473 2 Br dyz 95 0.128942 2 Br dyz 90 0.026213 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, -1.0D-05, 2.2D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408889 1 Pb dyy 27 -0.388367 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, -1.4D-06, 9.9D-07, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130072 1 Pb dxy 24 -1.099655 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, 2.2D-05, -2.7D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120416 1 Pb dxz 23 1.090214 1 Pb dxy 30 0.197929 1 Pb dxz 29 0.192594 1 Pb dxy 25 -0.026001 1 Pb dyy 27 0.025061 1 Pb dzz Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, -2.6D-05, 2.3D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782042 1 Pb dyy 27 -0.782073 1 Pb dzz 31 0.136657 1 Pb dyy 33 -0.136663 1 Pb dzz 26 0.042668 1 Pb dyz 23 0.036256 1 Pb dxy 24 0.035955 1 Pb dxz Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, -3.0D-06, 9.2D-07, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242287 1 Pb dzz 32 0.240194 1 Pb dyz 25 0.204753 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, -5.2D-03, 4.0D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, -2.5D-04, -1.0D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027515 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337424 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158993 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, -4.7D-03, 3.9D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093896 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, -5.2D-03, -1.9D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304390 2 Br pz 74 0.296216 2 Br py 78 0.254073 2 Br pz 77 0.247251 2 Br py 81 0.160711 2 Br pz 80 0.156396 2 Br py 121 0.077470 2 Br fxxz 120 0.075389 2 Br fxxy 72 -0.069968 2 Br pz 71 -0.068090 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, -5.2D-03, 1.2D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307752 2 Br py 75 -0.299489 2 Br pz 77 0.253228 2 Br py 78 -0.246428 2 Br pz 80 0.165836 2 Br py 81 -0.161382 2 Br pz 120 0.078236 2 Br fxxy 121 -0.076136 2 Br fxxz 71 -0.068619 2 Br py 72 0.066776 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, -1.3D-04, -1.4D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420462 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327820 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070486 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908321D-01 MO Center= -1.0D+00, -1.2D-04, 2.9D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074360 2 Br py 75 0.072362 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, -1.8D-04, 6.2D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243079 2 Br px 6 0.214784 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156595D-01 MO Center= -2.1D-01, -1.3D-03, 6.9D-08, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665451 2 Br s 6 2.477140 1 Pb s 5 -1.604977 1 Pb s 19 -1.051940 1 Pb px 34 -0.916020 1 Pb dxx 106 -0.831480 2 Br dyy 108 -0.832209 2 Br dzz 82 -0.804793 2 Br px 65 0.789353 2 Br s 37 -0.741426 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970509D-02 MO Center= 2.1D+00, -3.8D-03, -2.9D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546250 1 Pb s 82 -1.141859 2 Br px 19 -1.012838 1 Pb px 5 -0.923020 1 Pb s 66 -0.850395 2 Br s 16 0.723912 1 Pb px 34 -0.659075 1 Pb dxx 37 -0.461412 1 Pb dyy 39 -0.462078 1 Pb dzz 103 0.428134 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224840D-02 MO Center= 1.6D+00, -5.3D-03, 8.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882160 2 Br py 84 -0.859098 2 Br pz 80 -0.639045 2 Br py 81 0.622360 2 Br pz 17 -0.533013 1 Pb py 18 0.518999 1 Pb pz 74 -0.516411 2 Br py 75 0.502975 2 Br pz 20 0.314845 1 Pb py 21 -0.306544 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731391D-02 MO Center= 2.0D+00, -5.9D-03, -7.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978797 2 Br pz 83 0.953139 2 Br py 81 -0.672232 2 Br pz 80 -0.654585 2 Br py 75 -0.578733 2 Br pz 74 -0.563498 2 Br py 18 -0.295670 1 Pb pz 17 -0.287971 1 Pb py 126 0.286954 2 Br fyyz 128 0.288141 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767877D-02 MO Center= -1.3D-01, -1.4D-03, -1.7D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505855 1 Pb px 16 -1.135917 1 Pb px 79 0.915285 2 Br px 82 -0.795413 2 Br px 65 0.732865 2 Br s 73 0.538566 2 Br px 103 -0.510776 2 Br dxx 6 -0.454366 1 Pb s 122 -0.398773 2 Br fxyy 124 -0.398845 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659281D-02 MO Center= -1.0D+00, -3.2D-04, 2.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239770 1 Pb py 21 -1.206701 1 Pb pz 17 -1.113986 1 Pb py 18 1.084277 1 Pb pz 83 -0.558866 2 Br py 84 0.544010 2 Br pz 35 -0.376778 1 Pb dxy 36 0.366703 1 Pb dxz 104 0.293134 2 Br dxy 105 -0.285303 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220613D-02 MO Center= -1.3D+00, 6.7D-04, 2.1D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164576 1 Pb pz 20 1.133464 1 Pb py 18 -1.060214 1 Pb pz 17 -1.031875 1 Pb py 36 -0.483871 1 Pb dxz 35 -0.470984 1 Pb dxy 105 0.351943 2 Br dxz 104 0.342565 2 Br dxy 84 -0.325533 2 Br pz 83 -0.316797 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239850D-02 MO Center= 1.0D+00, -3.7D-03, 1.2D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638535 1 Pb dxy 36 0.621893 1 Pb dxz 104 0.604290 2 Br dxy 17 0.598547 1 Pb py 105 -0.588512 2 Br dxz 18 -0.582991 1 Pb pz 20 -0.557526 1 Pb py 21 0.543081 1 Pb pz 83 0.421999 2 Br py 84 -0.411022 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134616D-02 MO Center= 8.9D-01, -3.6D-03, -1.2D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755529 1 Pb pz 18 0.738248 1 Pb pz 20 -0.735742 1 Pb py 17 0.718951 1 Pb py 36 -0.587308 1 Pb dxz 35 -0.572013 1 Pb dxy 105 0.543542 2 Br dxz 104 0.529415 2 Br dxy 84 0.460624 2 Br pz 83 0.448596 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598360D-05 MO Center= -6.0D-03, -1.6D-03, 5.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466059 1 Pb dyz 107 0.863345 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206447 1 Pb dxx 32 -0.173034 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149477 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390424D-04 MO Center= -5.1D-03, -1.6D-03, -5.8D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727635 1 Pb dyy 39 -0.727741 1 Pb dzz 106 0.432072 2 Br dyy 108 -0.432076 2 Br dzz 25 -0.179222 1 Pb dyy 27 0.179225 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075346 1 Pb dyy 33 0.075295 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880636D-02 MO Center= 5.8D-02, -1.9D-03, 7.5D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982940 1 Pb s 65 -2.193735 2 Br s 37 -1.789108 1 Pb dyy 39 -1.785733 1 Pb dzz 5 -1.436219 1 Pb s 106 0.797300 2 Br dyy 108 0.796672 2 Br dzz 100 0.574318 2 Br dyy 102 0.574393 2 Br dzz 82 -0.560555 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173833D-02 MO Center= 1.0D+00, -3.5D-03, -5.5D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379511 2 Br dyz 38 -1.204708 1 Pb dyz 26 0.260872 1 Pb dyz 66 0.209883 2 Br s 95 0.181516 2 Br dyz 54 0.154739 1 Pb fxyz 89 -0.151083 2 Br dyz 79 0.128430 2 Br px 32 0.127467 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182315D-02 MO Center= 9.9D-01, -3.5D-03, 1.8D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689690 2 Br dyy 108 -0.689577 2 Br dzz 37 -0.598669 1 Pb dyy 39 0.598929 1 Pb dzz 25 0.136590 1 Pb dyy 27 -0.136603 1 Pb dzz 94 0.090790 2 Br dyy 96 -0.090783 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079339 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953029D-02 MO Center= 6.1D-01, -2.7D-03, 1.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113298 1 Pb s 34 -2.087863 1 Pb dxx 5 -1.642354 1 Pb s 37 -1.257725 1 Pb dyy 39 -1.258025 1 Pb dzz 16 1.162754 1 Pb px 66 1.154991 2 Br s 19 -1.113913 1 Pb px 103 -1.033029 2 Br dxx 65 0.852980 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090737D-01 MO Center= 9.2D-01, -3.4D-03, 1.8D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.283964 1 Pb s 66 5.525125 2 Br s 5 -4.118038 1 Pb s 37 -3.367446 1 Pb dyy 39 -3.365879 1 Pb dzz 65 3.168482 2 Br s 34 -3.059826 1 Pb dxx 106 -2.371144 2 Br dyy 108 -2.372158 2 Br dzz 103 -1.730053 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347200D-01 MO Center= 4.8D-01, -2.6D-03, 9.5D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.386416 1 Pb dxy 36 -1.352341 1 Pb dxz 104 1.109747 2 Br dxy 105 -1.082558 2 Br dxz 83 -0.504774 2 Br py 84 0.492500 2 Br pz 20 0.474280 1 Pb py 21 -0.462726 1 Pb pz 74 0.434457 2 Br py 75 -0.424070 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347992D-01 MO Center= 6.0D-01, -2.7D-03, 9.4D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.333895 1 Pb dxz 35 1.301355 1 Pb dxy 105 1.102800 2 Br dxz 104 1.075807 2 Br dxy 84 -0.539720 2 Br pz 75 0.531916 2 Br pz 83 -0.526415 2 Br py 74 0.518636 2 Br py 21 0.501207 1 Pb pz 20 0.488872 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579259D-01 MO Center= 2.2D+00, -5.3D-03, -9.4D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513689 1 Pb s 34 -3.023570 1 Pb dxx 65 -2.974522 2 Br s 5 -2.628910 1 Pb s 73 2.272088 2 Br px 79 1.897354 2 Br px 103 1.871374 2 Br dxx 37 -1.813532 1 Pb dyy 39 -1.813442 1 Pb dzz 66 -1.797892 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850192D-01 MO Center= 1.9D+00, -5.0D-03, 1.1D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879071 2 Br py 81 -2.802660 2 Br pz 74 2.304050 2 Br py 75 -2.242912 2 Br pz 125 -1.580883 2 Br fyyy 127 -1.576300 2 Br fyzz 120 -1.543547 2 Br fxxy 126 1.534086 2 Br fyyz 128 1.539057 2 Br fzzz 121 1.502587 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884419D-01 MO Center= 1.8D+00, -4.9D-03, -1.7D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.849256 2 Br pz 80 2.773661 2 Br py 75 2.262680 2 Br pz 74 2.202635 2 Br py 126 -1.559761 2 Br fyyz 128 -1.555565 2 Br fzzz 121 -1.523354 2 Br fxxz 125 -1.514172 2 Br fyyy 127 -1.518728 2 Br fyzz 120 -1.482930 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827456D-01 MO Center= -4.4D-02, -1.6D-03, 1.6D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689410 1 Pb s 79 -5.439658 2 Br px 34 -5.096513 1 Pb dxx 5 -4.218084 1 Pb s 37 -2.800840 1 Pb dyy 39 -2.800939 1 Pb dzz 103 2.465478 2 Br dxx 73 -2.044309 2 Br px 122 1.968495 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, -1.8D-03, -3.1D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465804 1 Pb px 65 -2.657104 2 Br s 79 2.131298 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595444 1 Pb dxx 6 -1.255799 1 Pb s 5 1.012674 1 Pb s 100 0.781089 2 Br dyy 102 0.780648 2 Br dzz 122 -0.773189 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, -5.6D-05, -4.3D-05, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109136 1 Pb pz 17 3.022991 1 Pb py 52 -1.588736 1 Pb fxxz 51 -1.544647 1 Pb fxxy 57 -1.259243 1 Pb fyyz 59 -1.238120 1 Pb fzzz 58 -1.226119 1 Pb fyzz 56 -1.203147 1 Pb fyyy 21 -1.012046 1 Pb pz 20 -0.984029 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, -4.3D-06, -1.1D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122904 1 Pb py 18 -3.036431 1 Pb pz 51 -1.653206 1 Pb fxxy 52 1.607501 1 Pb fxxz 58 -1.333348 1 Pb fyzz 57 1.300244 1 Pb fyyz 56 -1.288826 1 Pb fyyy 59 1.251945 1 Pb fzzz 20 -0.998233 1 Pb py 21 0.970568 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207364D-01 MO Center= 6.9D-01, -3.0D-03, 4.0D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248084 2 Br fxxy 121 -1.214527 2 Br fxxz 51 1.038947 1 Pb fxxy 104 1.017090 2 Br dxy 52 -1.010996 1 Pb fxxz 105 -0.989737 2 Br dxz 98 -0.760429 2 Br dxy 99 0.739975 2 Br dxz 74 -0.689278 2 Br py 75 0.670746 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, -1.4D-03, -1.8D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071618 1 Pb fxyz 123 -0.959553 2 Br fxyz 101 -0.948359 2 Br dyz 107 0.582767 2 Br dyz 44 0.480258 1 Pb fxyz 113 0.201436 2 Br fxyz 6 -0.190093 1 Pb s 16 -0.161703 1 Pb px 89 0.153749 2 Br dyz 79 -0.142431 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298106D-01 MO Center= 7.8D-01, -3.0D-03, 1.7D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207715 2 Br fxxz 120 1.175228 2 Br fxxy 105 1.063819 2 Br dxz 104 1.035179 2 Br dxy 52 1.007076 1 Pb fxxz 51 0.979945 1 Pb fxxy 99 -0.820486 2 Br dxz 98 -0.798391 2 Br dxy 75 -0.587972 2 Br pz 74 -0.572149 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, -1.5D-03, -8.4D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477726 1 Pb fxyy 55 -1.477827 1 Pb fxzz 100 -0.543179 2 Br dyy 102 0.543181 2 Br dzz 122 -0.473488 2 Br fxyy 124 0.473483 2 Br fxzz 106 0.349571 2 Br dyy 108 -0.349536 2 Br dzz 43 0.235085 1 Pb fxyy 45 -0.235101 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, -4.7D-05, -2.7D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625525 1 Pb fyyz 58 -1.499541 1 Pb fyzz 59 -0.518167 1 Pb fzzz 56 0.475546 1 Pb fyyy 47 0.267090 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084290 2 Br fyyz 49 -0.081930 1 Pb fzzz 127 -0.077433 2 Br fyzz 46 0.074923 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, -4.0D-03, 1.5D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699828 2 Br px 103 -2.543211 2 Br dxx 65 -2.326772 2 Br s 34 1.631223 1 Pb dxx 97 1.615428 2 Br dxx 53 -1.596853 1 Pb fxyy 55 -1.597249 1 Pb fxzz 50 -1.293822 1 Pb fxxx 6 1.223588 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, -2.3D-04, 9.7D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.512007 1 Pb fyzz 57 1.387629 1 Pb fyyz 56 -0.572481 1 Pb fyyy 59 -0.532911 1 Pb fzzz 99 0.375301 2 Br dxz 98 0.365149 2 Br dxy 105 -0.363074 2 Br dxz 104 -0.353253 2 Br dxy 48 0.249760 1 Pb fyzz 47 0.228809 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713191D-01 MO Center= 1.7D+00, -4.5D-03, -7.3D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090367 2 Br dyz 107 -1.752784 2 Br dyz 54 1.435446 1 Pb fxyz 123 -0.781105 2 Br fxyz 6 -0.526385 1 Pb s 65 -0.466434 2 Br s 89 -0.291255 2 Br dyz 16 0.230998 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226457 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, -4.2D-03, -2.1D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012724 2 Br dyy 102 -1.012690 2 Br dzz 106 -0.856303 2 Br dyy 108 0.856349 2 Br dzz 53 0.811887 1 Pb fxyy 55 -0.811908 1 Pb fxzz 122 -0.434996 2 Br fxyy 124 0.435051 2 Br fxzz 88 -0.140460 2 Br dyy 90 0.140460 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767566D-01 MO Center= 1.5D+00, -4.3D-03, -8.4D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494248 2 Br dxy 99 -1.454122 2 Br dxz 104 -1.332250 2 Br dxy 105 1.296469 2 Br dxz 74 -0.558372 2 Br py 75 0.543375 2 Br pz 51 0.469022 1 Pb fxxy 52 -0.456454 1 Pb fxxz 120 0.436460 2 Br fxxy 121 -0.424742 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, -3.9D-03, 7.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411886 2 Br dxz 98 1.373961 2 Br dxy 105 -1.250905 2 Br dxz 104 -1.217308 2 Br dxy 75 -0.643285 2 Br pz 74 -0.626009 2 Br py 58 -0.599584 1 Pb fyzz 57 -0.584618 1 Pb fyyz 52 0.569144 1 Pb fxxz 51 0.553834 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, -3.4D-03, -1.5D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406317 2 Br s 6 6.724188 1 Pb s 73 3.542124 2 Br px 97 -2.638953 2 Br dxx 5 -2.586226 1 Pb s 16 2.529314 1 Pb px 79 2.505684 2 Br px 64 -2.348155 2 Br s 66 2.274948 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, -5.3D-03, -4.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681233 2 Br dyz 95 0.126646 2 Br dyz 90 0.029546 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, -7.6D-06, 1.1D-06, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406389 1 Pb dyy 27 -0.384931 1 Pb dzz 28 0.127951 1 Pb dxx 32 0.122796 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058949 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216232D+00 MO Center= -1.1D+00, -2.5D-06, 9.5D-07, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134096 1 Pb dxy 24 -1.103569 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, -1.8D-06, 2.0D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794471 1 Pb dyy 27 -0.794470 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043366 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, -1.8D-06, -2.7D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138889 1 Pb dxz 23 1.108232 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, -3.0D-06, 1.3D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244338 1 Pb dzz 25 0.206714 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046014 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -5.2D-03, 5.5D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395640D-01 MO Center= -9.8D-01, -1.5D-04, 1.2D-05, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407750 1 Pb s 3 -0.716665 1 Pb s 5 0.490679 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, -5.2D-03, 1.9D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285139 2 Br py 75 -0.277460 2 Br pz 77 0.251374 2 Br py 78 -0.244604 2 Br pz 80 0.177669 2 Br py 81 -0.172884 2 Br pz 71 -0.077056 2 Br py 72 0.074980 2 Br pz 120 0.075347 2 Br fxxy 121 -0.073317 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, -5.2D-03, -1.6D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295715 2 Br pz 74 0.287750 2 Br py 78 0.249182 2 Br pz 77 0.242471 2 Br py 81 0.178841 2 Br pz 80 0.174024 2 Br py 72 -0.071732 2 Br pz 121 0.070186 2 Br fxxz 71 -0.069800 2 Br py 120 0.068296 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781603D-01 MO Center= 1.3D+00, -3.9D-03, 9.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315737 1 Pb px 76 -0.291412 2 Br px 6 -0.275463 1 Pb s 79 -0.216000 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148056 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912998D-01 MO Center= -1.0D+00, -8.1D-05, 1.6D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485423 1 Pb py 18 -0.472354 1 Pb pz 11 -0.287030 1 Pb py 12 0.279304 1 Pb pz 20 0.182698 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, -7.9D-05, -5.7D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647139 1 Pb pz 17 0.629718 1 Pb py 12 -0.268172 1 Pb pz 11 -0.260952 1 Pb py 21 0.199583 1 Pb pz 20 0.194209 1 Pb py 15 0.184633 1 Pb pz 14 0.179663 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, -6.7D-04, 9.9D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929350 1 Pb s 16 0.677510 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303237 2 Br px 65 -0.261988 2 Br s 34 -0.246840 1 Pb dxx 37 -0.206927 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199715 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, -2.1D-03, -2.7D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882251 1 Pb s 66 -3.046595 2 Br s 5 -1.123649 1 Pb s 39 -1.099426 1 Pb dzz 37 -1.090556 1 Pb dyy 82 0.806824 2 Br px 34 -0.796621 1 Pb dxx 106 0.734263 2 Br dyy 108 0.733606 2 Br dzz 103 0.594925 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770559D-02 MO Center= 3.1D+00, -7.8D-03, 1.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759553 1 Pb s 66 1.462676 2 Br s 82 0.923793 2 Br px 5 -0.707404 1 Pb s 73 -0.671461 2 Br px 79 -0.638734 2 Br px 39 -0.631190 1 Pb dzz 37 -0.622727 1 Pb dyy 119 0.329532 2 Br fxxx 38 -0.310138 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303928D-02 MO Center= 1.7D+00, -3.9D-03, -9.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.919261 2 Br py 84 -0.896336 2 Br pz 80 -0.638908 2 Br py 81 0.622867 2 Br pz 74 -0.500734 2 Br py 75 0.488008 2 Br pz 17 -0.328523 1 Pb py 18 0.320014 1 Pb pz 125 0.255639 2 Br fyyy 127 0.256051 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288604D-02 MO Center= 1.6D+00, -4.2D-03, 2.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.917714 2 Br pz 83 0.894827 2 Br py 81 -0.581641 2 Br pz 80 -0.567244 2 Br py 36 0.454849 1 Pb dxz 35 0.443094 1 Pb dxy 75 -0.377376 2 Br pz 74 -0.368204 2 Br py 126 0.200415 2 Br fyyz 128 0.201261 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504788D-02 MO Center= -1.7D+00, 1.5D-03, -6.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674327 1 Pb px 16 -0.892721 1 Pb px 103 -0.675656 2 Br dxx 79 0.606848 2 Br px 6 0.595880 1 Pb s 10 0.252893 1 Pb px 73 0.253163 2 Br px 66 0.239638 2 Br s 122 -0.237918 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683930D-02 MO Center= -1.3D+00, 4.7D-04, 3.4D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018604 1 Pb py 21 -0.991204 1 Pb pz 17 -0.821092 1 Pb py 18 0.799005 1 Pb pz 35 -0.621885 1 Pb dxy 36 0.605165 1 Pb dxz 104 0.344050 2 Br dxy 105 -0.334797 2 Br dxz 83 -0.267961 2 Br py 84 0.260750 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910103D-02 MO Center= -7.4D-01, 1.3D-03, -1.5D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793359 1 Pb dxz 35 0.772000 1 Pb dxy 21 -0.680995 1 Pb pz 20 -0.662673 1 Pb py 18 0.508758 1 Pb pz 17 0.495071 1 Pb py 105 -0.413987 2 Br dxz 104 -0.402850 2 Br dxy 81 0.266668 2 Br pz 80 0.259495 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805280D-02 MO Center= -6.9D-01, -2.5D-03, 1.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925863 1 Pb dyy 39 -0.925818 1 Pb dzz 106 0.236095 2 Br dyy 108 -0.236085 2 Br dzz 31 -0.201015 1 Pb dyy 33 0.201019 1 Pb dzz 25 -0.145015 1 Pb dyy 27 0.145018 1 Pb dzz 38 0.050586 1 Pb dyz 122 -0.035260 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572091D-02 MO Center= -3.8D-01, -1.5D-03, -8.4D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726854 1 Pb dyz 6 -1.283062 1 Pb s 5 0.831255 1 Pb s 66 -0.692279 2 Br s 39 0.603682 1 Pb dzz 82 0.576798 2 Br px 37 0.556464 1 Pb dyy 107 0.454404 2 Br dyz 32 -0.365960 1 Pb dyz 34 0.344866 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265508D-02 MO Center= 9.0D-01, -3.4D-03, 3.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800195 1 Pb py 21 0.778654 1 Pb pz 17 0.730413 1 Pb py 18 -0.710753 1 Pb pz 35 -0.653348 1 Pb dxy 36 0.635765 1 Pb dxz 83 0.566657 2 Br py 84 -0.551402 2 Br pz 104 0.504654 2 Br dxy 105 -0.491073 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603897D-03 MO Center= 4.0D-01, -2.4D-03, -1.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014982 1 Pb pz 20 0.987660 1 Pb py 18 -0.838760 1 Pb pz 17 -0.816179 1 Pb py 84 -0.595432 2 Br pz 83 -0.579405 2 Br py 36 0.515114 1 Pb dxz 35 0.501245 1 Pb dxy 105 -0.364972 2 Br dxz 104 -0.355145 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904412D-02 MO Center= 2.7D-01, -2.2D-03, 4.1D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364315 1 Pb s 65 -2.166013 2 Br s 37 -1.930685 1 Pb dyy 39 -1.922911 1 Pb dzz 5 -1.834211 1 Pb s 82 -0.799134 2 Br px 16 0.685385 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463061 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985210D-02 MO Center= 1.7D+00, -4.7D-03, 7.4D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792104 2 Br dyy 108 -0.792120 2 Br dzz 37 -0.419808 1 Pb dyy 39 0.419837 1 Pb dzz 94 0.099087 2 Br dyy 96 -0.099090 2 Br dzz 53 0.086430 1 Pb fxyy 55 -0.086431 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143033D-02 MO Center= 1.5D+00, -4.4D-03, -4.3D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532554 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549461 2 Br s 6 -0.435421 1 Pb s 66 0.321236 2 Br s 106 -0.231956 2 Br dyy 37 0.217157 1 Pb dyy 39 0.192808 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190055 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238654D-02 MO Center= 1.5D+00, -3.3D-03, -1.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173855 1 Pb s 66 2.088424 2 Br s 65 1.883686 2 Br s 103 -1.779150 2 Br dxx 34 -1.572036 1 Pb dxx 5 -1.334358 1 Pb s 16 1.247608 1 Pb px 19 -1.095871 1 Pb px 37 -0.969959 1 Pb dyy 39 -0.967656 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135701D-01 MO Center= 1.1D+00, -3.6D-03, -7.7D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687330 1 Pb s 66 5.584712 2 Br s 5 -3.648441 1 Pb s 65 3.293749 2 Br s 37 -2.915241 1 Pb dyy 39 -2.912809 1 Pb dzz 34 -2.700666 1 Pb dxx 106 -2.466789 2 Br dyy 108 -2.468400 2 Br dzz 103 -1.598278 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137573D-01 MO Center= 8.5D-01, -2.6D-03, 5.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405926 1 Pb dxz 35 1.368120 1 Pb dxy 105 1.350916 2 Br dxz 104 1.314582 2 Br dxy 84 -0.473850 2 Br pz 83 -0.461106 2 Br py 21 0.441048 1 Pb pz 20 0.429191 1 Pb py 30 -0.276701 1 Pb dxz 29 -0.269259 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200473D-01 MO Center= 7.6D-01, -2.5D-03, -4.9D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374959 1 Pb dxy 36 -1.337987 1 Pb dxz 104 1.295429 2 Br dxy 105 -1.260607 2 Br dxz 83 -0.506262 2 Br py 20 0.491859 1 Pb py 84 0.492652 2 Br pz 21 -0.478630 1 Pb pz 74 0.332822 2 Br py 75 -0.323875 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432831D-01 MO Center= 1.4D+00, -5.1D-03, 9.3D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142484 1 Pb s 34 -4.186141 1 Pb dxx 5 -3.801684 1 Pb s 37 -2.587689 1 Pb dyy 39 -2.585873 1 Pb dzz 65 -2.028175 2 Br s 103 1.889628 2 Br dxx 73 1.670257 2 Br px 66 -1.334007 2 Br s 82 -1.190321 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, -5.3D-03, 2.7D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.879980 2 Br py 81 -2.802487 2 Br pz 74 2.258211 2 Br py 75 -2.197446 2 Br pz 125 -1.576666 2 Br fyyy 127 -1.574617 2 Br fyzz 126 1.532075 2 Br fyyz 128 1.534299 2 Br fzzz 120 -1.514392 2 Br fxxy 121 1.473642 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, -5.5D-03, -3.1D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912198 2 Br pz 80 2.833829 2 Br py 75 2.304224 2 Br pz 74 2.242219 2 Br py 126 -1.602145 2 Br fyyz 128 -1.599809 2 Br fzzz 125 -1.556692 2 Br fyyy 127 -1.559228 2 Br fyzz 121 -1.538712 2 Br fxxz 120 -1.497306 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723842D-01 MO Center= 2.3D-01, -2.1D-03, 2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.195002 1 Pb s 79 -5.768388 2 Br px 34 -4.828830 1 Pb dxx 5 -4.159332 1 Pb s 37 -2.688470 1 Pb dyy 39 -2.687340 1 Pb dzz 73 -2.681227 2 Br px 103 2.405452 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277002 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174657D-01 MO Center= -1.1D+00, 9.5D-05, 3.8D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377584 1 Pb pz 17 3.286752 1 Pb py 52 -1.752379 1 Pb fxxz 51 -1.705262 1 Pb fxxy 59 -1.575811 1 Pb fzzz 56 -1.536908 1 Pb fyyy 57 -1.451658 1 Pb fyyz 58 -1.402155 1 Pb fyzz 21 -1.219751 1 Pb pz 20 -1.186938 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, -1.5D-03, -9.1D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177973 1 Pb px 79 3.413622 2 Br px 6 -3.253132 1 Pb s 65 -3.223358 2 Br s 34 2.886450 1 Pb dxx 50 -2.014237 1 Pb fxxx 5 1.939947 1 Pb s 53 -1.164820 1 Pb fxyy 55 -1.167697 1 Pb fxzz 122 -1.041802 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490286D-01 MO Center= -1.1D+00, 4.2D-06, -2.1D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269561 1 Pb py 18 -3.181593 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.643008 1 Pb fxxz 58 -1.564100 1 Pb fyzz 57 1.536254 1 Pb fyyz 56 -1.395088 1 Pb fyyy 59 1.352806 1 Pb fzzz 20 -1.109822 1 Pb py 21 1.079962 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, -3.1D-03, 2.8D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314655 2 Br fxxy 121 -1.279252 2 Br fxxz 51 1.082072 1 Pb fxxy 52 -1.052935 1 Pb fxxz 104 0.952909 2 Br dxy 105 -0.927250 2 Br dxz 74 -0.827287 2 Br py 75 0.805003 2 Br pz 98 -0.778436 2 Br dxy 99 0.757472 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, -3.6D-03, -3.2D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303308 2 Br fxxz 120 1.268193 2 Br fxxy 105 1.078589 2 Br dxz 104 1.049522 2 Br dxy 52 0.982866 1 Pb fxxz 99 -0.961875 2 Br dxz 51 0.956377 1 Pb fxxy 98 -0.935957 2 Br dxy 75 -0.822815 2 Br pz 74 -0.800651 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, -1.9D-03, 1.4D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853771 1 Pb px 54 2.541373 1 Pb fxyz 79 1.593383 2 Br px 103 -1.275087 2 Br dxx 53 -1.115652 1 Pb fxyy 65 -1.094015 2 Br s 55 -1.046264 1 Pb fxzz 34 0.950532 1 Pb dxx 101 -0.910482 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, -1.8D-03, -3.1D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426654 1 Pb fxyy 55 -1.426710 1 Pb fxzz 100 -0.603045 2 Br dyy 102 0.603052 2 Br dzz 122 -0.481655 2 Br fxyy 124 0.481649 2 Br fxzz 106 0.396003 2 Br dyy 108 -0.395987 2 Br dzz 43 0.217639 1 Pb fxyy 45 -0.217648 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, -2.9D-03, -1.3D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004619 1 Pb px 6 3.090747 1 Pb s 79 2.042426 2 Br px 103 -1.839629 2 Br dxx 55 -1.537337 1 Pb fxzz 53 -1.503126 1 Pb fxyy 65 -1.348770 2 Br s 5 -1.268900 1 Pb s 54 -1.254749 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730656D-01 MO Center= -8.1D-01, -4.0D-04, 1.0D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475581 1 Pb fyyz 58 -1.351146 1 Pb fyzz 59 -0.586215 1 Pb fzzz 56 0.547391 1 Pb fyyy 98 0.468392 2 Br dxy 99 -0.455590 2 Br dxz 104 -0.414872 2 Br dxy 105 0.403537 2 Br dxz 47 0.226983 1 Pb fyyz 48 -0.207312 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731588D-01 MO Center= -8.9D-01, -2.5D-04, 9.2D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630708 1 Pb fyzz 57 1.508094 1 Pb fyyz 56 -0.463057 1 Pb fyyy 59 -0.419914 1 Pb fzzz 99 0.378534 2 Br dxz 98 0.368092 2 Br dxy 105 -0.331543 2 Br dxz 104 -0.322395 2 Br dxy 48 0.260776 1 Pb fyzz 47 0.241648 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796837D-01 MO Center= 1.4D+00, -4.2D-03, -1.1D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984945 2 Br dyy 102 -0.984938 2 Br dzz 53 0.885588 1 Pb fxyy 55 -0.885781 1 Pb fxzz 106 -0.824714 2 Br dyy 108 0.824822 2 Br dzz 122 -0.493270 2 Br fxyy 124 0.493271 2 Br fxzz 43 0.137832 1 Pb fxyy 45 -0.137864 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802385D-01 MO Center= 1.4D+00, -4.1D-03, -8.3D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931856 2 Br dyz 54 1.793343 1 Pb fxyz 107 -1.621116 2 Br dyz 123 -0.998297 2 Br fxyz 6 -0.552501 1 Pb s 16 -0.461745 1 Pb px 65 0.300698 2 Br s 44 0.277872 1 Pb fxyz 89 -0.263974 2 Br dyz 97 -0.258353 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, -4.0D-03, 5.8D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446801 2 Br dxy 99 -1.407905 2 Br dxz 104 -1.191104 2 Br dxy 105 1.159087 2 Br dxz 56 -0.487973 1 Pb fyyy 59 0.488962 1 Pb fzzz 74 -0.456971 2 Br py 51 0.453055 1 Pb fxxy 75 0.444689 2 Br pz 52 -0.440888 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938487D-01 MO Center= 1.2D+00, -3.8D-03, -2.1D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365031 2 Br dxz 98 1.328319 2 Br dxy 105 -1.106095 2 Br dxz 104 -1.076342 2 Br dxy 58 -0.706571 1 Pb fyzz 57 -0.692423 1 Pb fyyz 121 0.608320 2 Br fxxz 120 0.591952 2 Br fxxy 52 0.571585 1 Pb fxxz 51 0.556209 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963943D-01 MO Center= 1.3D+00, -3.6D-03, -1.2D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458590 2 Br s 73 3.955719 2 Br px 6 2.798817 1 Pb s 97 -2.640615 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038077 2 Br s 66 2.021810 2 Br s 79 1.834955 2 Br px 106 -1.772814 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 0.000002 -0.000008 0.000001 2 Br 3.955174 -0.010000 0.000000 -0.000002 0.000008 -0.000001 atom: 2 xyz: 3(+) wall time: 611.5 date: Fri May 13 12:18:00 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633557367 One electron energy = -4163.593955793411 Coulomb energy = 1374.692763121602 Exchange-Corr. energy = -107.041834107317 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999782302 Total iterative time = 10.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, 1.0D-07, 5.3D-03, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680476 2 Br dyz 95 0.128942 2 Br dyz 90 0.026156 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, -2.1D-07, 1.0D-05, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408892 1 Pb dyy 27 -0.388364 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, -1.0D-06, 1.5D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130075 1 Pb dxy 24 -1.099653 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, 2.7D-05, -2.0D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120419 1 Pb dxz 23 1.090303 1 Pb dxy 30 0.197931 1 Pb dxz 29 0.192609 1 Pb dxy 27 0.025002 1 Pb dzz Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, -2.3D-05, 2.5D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782104 1 Pb dyy 27 -0.782075 1 Pb dzz 31 0.136667 1 Pb dyy 33 -0.136664 1 Pb dzz 26 0.042701 1 Pb dyz 24 0.035771 1 Pb dxz 23 0.033520 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, -9.2D-07, 3.0D-06, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242286 1 Pb dzz 32 0.240194 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, -6.7D-06, 5.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, 1.3D-05, 2.6D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027515 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337425 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158993 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, -4.5D-05, 4.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093897 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, 2.4D-05, 5.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304420 2 Br pz 74 0.296184 2 Br py 78 0.254099 2 Br pz 77 0.247224 2 Br py 81 0.160728 2 Br pz 80 0.156379 2 Br py 121 0.077478 2 Br fxxz 120 0.075381 2 Br fxxy 72 -0.069976 2 Br pz 71 -0.068082 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, -1.4D-05, 5.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307784 2 Br py 75 -0.299456 2 Br pz 77 0.253254 2 Br py 78 -0.246402 2 Br pz 80 0.165852 2 Br py 81 -0.161365 2 Br pz 120 0.078244 2 Br fxxy 121 -0.076128 2 Br fxxz 71 -0.068625 2 Br py 72 0.066769 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, 4.2D-06, 1.3D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420461 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327820 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070485 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908320D-01 MO Center= -1.0D+00, 1.3D-06, 1.2D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074360 2 Br py 75 0.072361 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, 2.7D-06, 1.9D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243080 2 Br px 6 0.214784 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156594D-01 MO Center= -2.1D-01, -3.3D-06, 1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665443 2 Br s 6 2.477148 1 Pb s 5 -1.604981 1 Pb s 19 -1.051942 1 Pb px 34 -0.916023 1 Pb dxx 106 -0.831478 2 Br dyy 108 -0.832205 2 Br dzz 82 -0.804801 2 Br px 65 0.789348 2 Br s 37 -0.741428 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970447D-02 MO Center= 2.1D+00, 1.1D-04, 3.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546245 1 Pb s 82 -1.141839 2 Br px 19 -1.012857 1 Pb px 5 -0.923015 1 Pb s 66 -0.850397 2 Br s 16 0.723928 1 Pb px 34 -0.659074 1 Pb dxx 37 -0.461409 1 Pb dyy 39 -0.462076 1 Pb dzz 103 0.428136 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224788D-02 MO Center= 1.6D+00, -9.7D-04, 5.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882049 2 Br py 84 -0.859189 2 Br pz 80 -0.638965 2 Br py 81 0.622423 2 Br pz 17 -0.533009 1 Pb py 18 0.519038 1 Pb pz 74 -0.516338 2 Br py 75 0.503029 2 Br pz 20 0.314862 1 Pb py 21 -0.306563 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731358D-02 MO Center= 2.0D+00, 1.1D-03, 6.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978718 2 Br pz 83 0.953212 2 Br py 81 -0.672172 2 Br pz 80 -0.654635 2 Br py 75 -0.578686 2 Br pz 74 -0.563536 2 Br py 18 -0.295607 1 Pb pz 17 -0.288049 1 Pb py 126 0.286929 2 Br fyyz 128 0.288116 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767857D-02 MO Center= -1.3D-01, 1.2D-04, 1.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505842 1 Pb px 16 -1.135907 1 Pb px 79 0.915283 2 Br px 82 -0.795427 2 Br px 65 0.732877 2 Br s 73 0.538562 2 Br px 103 -0.510773 2 Br dxx 6 -0.454350 1 Pb s 122 -0.398771 2 Br fxyy 124 -0.398843 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659260D-02 MO Center= -1.0D+00, -2.2D-04, 3.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239754 1 Pb py 21 -1.206705 1 Pb pz 17 -1.113964 1 Pb py 18 1.084281 1 Pb pz 83 -0.558882 2 Br py 84 0.544008 2 Br pz 35 -0.376784 1 Pb dxy 36 0.366705 1 Pb dxz 104 0.293136 2 Br dxy 105 -0.285305 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220607D-02 MO Center= -1.3D+00, -2.1D-04, -6.8D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164567 1 Pb pz 20 1.133468 1 Pb py 18 -1.060205 1 Pb pz 17 -1.031877 1 Pb py 36 -0.483867 1 Pb dxz 35 -0.470992 1 Pb dxy 105 0.351939 2 Br dxz 104 0.342572 2 Br dxy 84 -0.325529 2 Br pz 83 -0.316803 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239836D-02 MO Center= 1.0D+00, -1.1D-04, 3.7D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638449 1 Pb dxy 36 0.621975 1 Pb dxz 104 0.604215 2 Br dxy 17 0.598444 1 Pb py 105 -0.588589 2 Br dxz 18 -0.583099 1 Pb pz 20 -0.557424 1 Pb py 21 0.543192 1 Pb pz 83 0.421943 2 Br py 84 -0.411090 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134608D-02 MO Center= 8.9D-01, 2.0D-04, 3.7D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755450 1 Pb pz 18 0.738162 1 Pb pz 20 -0.735829 1 Pb py 17 0.719042 1 Pb py 36 -0.587214 1 Pb dxz 35 -0.572103 1 Pb dxy 105 0.543454 2 Br dxz 104 0.529505 2 Br dxy 84 0.460562 2 Br pz 83 0.448665 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598232D-05 MO Center= -6.0D-03, -9.3D-05, 1.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466057 1 Pb dyz 107 0.863345 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206446 1 Pb dxx 32 -0.173033 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149500 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390482D-04 MO Center= -5.1D-03, 4.0D-05, 1.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727632 1 Pb dyy 39 -0.727741 1 Pb dzz 106 0.432071 2 Br dyy 108 -0.432077 2 Br dzz 25 -0.179223 1 Pb dyy 27 0.179223 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075348 1 Pb dyy 33 0.075292 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880651D-02 MO Center= 5.8D-02, -6.0D-06, 1.9D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982964 1 Pb s 65 -2.193717 2 Br s 37 -1.789118 1 Pb dyy 39 -1.785737 1 Pb dzz 5 -1.436229 1 Pb s 106 0.797295 2 Br dyy 108 0.796664 2 Br dzz 100 0.574313 2 Br dyy 102 0.574388 2 Br dzz 82 -0.560556 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173833D-02 MO Center= 1.0D+00, 1.2D-05, 3.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379501 2 Br dyz 38 -1.204700 1 Pb dyz 26 0.260871 1 Pb dyz 66 0.209885 2 Br s 95 0.181514 2 Br dyz 54 0.154738 1 Pb fxyz 89 -0.151082 2 Br dyz 79 0.128430 2 Br px 32 0.127466 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182314D-02 MO Center= 9.9D-01, -1.2D-05, 3.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689672 2 Br dyy 108 -0.689585 2 Br dzz 37 -0.598678 1 Pb dyy 39 0.598913 1 Pb dzz 25 0.136591 1 Pb dyy 27 -0.136601 1 Pb dzz 94 0.090789 2 Br dyy 96 -0.090784 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953045D-02 MO Center= 6.1D-01, -1.3D-05, 2.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113244 1 Pb s 34 -2.087852 1 Pb dxx 5 -1.642332 1 Pb s 37 -1.257704 1 Pb dyy 39 -1.258006 1 Pb dzz 16 1.162753 1 Pb px 66 1.154954 2 Br s 19 -1.113911 1 Pb px 103 -1.033013 2 Br dxx 65 0.852953 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090738D-01 MO Center= 9.2D-01, -2.1D-06, 3.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284014 1 Pb s 66 5.525126 2 Br s 5 -4.118056 1 Pb s 37 -3.367459 1 Pb dyy 39 -3.365890 1 Pb dzz 65 3.168473 2 Br s 34 -3.059848 1 Pb dxx 106 -2.371143 2 Br dyy 108 -2.372152 2 Br dzz 103 -1.730051 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347201D-01 MO Center= 4.8D-01, -3.2D-06, 2.5D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.383982 1 Pb dxy 36 -1.354835 1 Pb dxz 104 1.107733 2 Br dxy 105 -1.084619 2 Br dxz 83 -0.503783 2 Br py 84 0.493509 2 Br pz 20 0.473364 1 Pb py 21 -0.463664 1 Pb pz 74 0.433465 2 Br py 75 -0.425065 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347993D-01 MO Center= 6.0D-01, -1.2D-04, 2.7D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.331352 1 Pb dxz 35 1.303960 1 Pb dxy 105 1.100763 2 Br dxz 104 1.077891 2 Br dxy 84 -0.538796 2 Br pz 75 0.531124 2 Br pz 83 -0.527359 2 Br py 74 0.519434 2 Br py 21 0.500338 1 Pb pz 20 0.489762 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579266D-01 MO Center= 2.2D+00, 6.6D-05, 5.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513645 1 Pb s 34 -3.023557 1 Pb dxx 65 -2.974531 2 Br s 5 -2.628895 1 Pb s 73 2.272080 2 Br px 79 1.897346 2 Br px 103 1.871387 2 Br dxx 37 -1.813517 1 Pb dyy 39 -1.813433 1 Pb dzz 66 -1.797922 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850196D-01 MO Center= 1.9D+00, -1.3D-04, 5.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878798 2 Br py 81 -2.802943 2 Br pz 74 2.303827 2 Br py 75 -2.243137 2 Br pz 125 -1.580731 2 Br fyyy 127 -1.576147 2 Br fyzz 120 -1.543398 2 Br fxxy 126 1.534241 2 Br fyyz 128 1.539211 2 Br fzzz 121 1.502739 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884421D-01 MO Center= 1.8D+00, 2.2D-04, 5.0D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.848971 2 Br pz 80 2.773956 2 Br py 75 2.262454 2 Br pz 74 2.202867 2 Br py 126 -1.559605 2 Br fyyz 128 -1.555408 2 Br fzzz 121 -1.523201 2 Br fxxz 125 -1.514332 2 Br fyyy 127 -1.518887 2 Br fyzz 120 -1.483086 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827457D-01 MO Center= -4.4D-02, -2.8D-05, 1.6D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689405 1 Pb s 79 -5.439660 2 Br px 34 -5.096510 1 Pb dxx 5 -4.218081 1 Pb s 37 -2.800832 1 Pb dyy 39 -2.800944 1 Pb dzz 103 2.465475 2 Br dxx 73 -2.044309 2 Br px 122 1.968496 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, 2.6D-05, 1.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465805 1 Pb px 65 -2.657104 2 Br s 79 2.131302 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595447 1 Pb dxx 6 -1.255803 1 Pb s 5 1.012676 1 Pb s 100 0.781092 2 Br dyy 102 0.780646 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, 4.5D-05, 6.1D-05, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109182 1 Pb pz 17 3.022944 1 Pb py 52 -1.588758 1 Pb fxxz 51 -1.544624 1 Pb fxxy 57 -1.259261 1 Pb fyyz 59 -1.238140 1 Pb fzzz 58 -1.226100 1 Pb fyzz 56 -1.203127 1 Pb fyyy 21 -1.012060 1 Pb pz 20 -0.984015 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, 9.0D-06, 7.6D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122957 1 Pb py 18 -3.036376 1 Pb pz 51 -1.653236 1 Pb fxxy 52 1.607471 1 Pb fxxz 58 -1.333371 1 Pb fyzz 57 1.300221 1 Pb fyyz 56 -1.288846 1 Pb fyyy 59 1.251924 1 Pb fzzz 20 -0.998251 1 Pb py 21 0.970550 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207365D-01 MO Center= 6.9D-01, -3.6D-05, 3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248094 2 Br fxxy 121 -1.214517 2 Br fxxz 51 1.038951 1 Pb fxxy 104 1.017096 2 Br dxy 52 -1.010990 1 Pb fxxz 105 -0.989732 2 Br dxz 98 -0.760432 2 Br dxy 99 0.739973 2 Br dxz 74 -0.689278 2 Br py 75 0.670745 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, 1.9D-04, 1.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071595 1 Pb fxyz 123 -0.959543 2 Br fxyz 101 -0.948352 2 Br dyz 107 0.582763 2 Br dyz 44 0.480254 1 Pb fxyz 113 0.201434 2 Br fxyz 6 -0.190094 1 Pb s 16 -0.161701 1 Pb px 89 0.153747 2 Br dyz 79 -0.142428 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298107D-01 MO Center= 7.8D-01, -1.8D-04, 3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207703 2 Br fxxz 120 1.175216 2 Br fxxy 105 1.063785 2 Br dxz 104 1.035201 2 Br dxy 52 1.007010 1 Pb fxxz 51 0.980001 1 Pb fxxy 99 -0.820453 2 Br dxz 98 -0.798418 2 Br dxy 75 -0.587965 2 Br pz 74 -0.572144 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, 2.8D-06, 1.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477736 1 Pb fxyy 55 -1.477816 1 Pb fxzz 100 -0.543184 2 Br dyy 102 0.543177 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473480 2 Br fxzz 106 0.349572 2 Br dyy 108 -0.349536 2 Br dzz 43 0.235087 1 Pb fxyy 45 -0.235100 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, 3.0D-05, 5.2D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625523 1 Pb fyyz 58 -1.499543 1 Pb fyzz 59 -0.518162 1 Pb fzzz 56 0.475551 1 Pb fyyy 47 0.267090 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084291 2 Br fyyz 49 -0.081929 1 Pb fzzz 127 -0.077432 2 Br fyzz 46 0.074924 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, 5.1D-06, 4.0D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699827 2 Br px 103 -2.543210 2 Br dxx 65 -2.326774 2 Br s 34 1.631221 1 Pb dxx 97 1.615429 2 Br dxx 53 -1.596851 1 Pb fxyy 55 -1.597251 1 Pb fxzz 50 -1.293821 1 Pb fxxx 6 1.223592 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, -1.1D-04, 2.1D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.511999 1 Pb fyzz 57 1.387635 1 Pb fyyz 56 -0.572482 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375294 2 Br dxz 98 0.365158 2 Br dxy 105 -0.363070 2 Br dxz 104 -0.353259 2 Br dxy 48 0.249759 1 Pb fyzz 47 0.228810 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713191D-01 MO Center= 1.7D+00, 7.5D-05, 4.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090366 2 Br dyz 107 -1.752784 2 Br dyz 54 1.435447 1 Pb fxyz 123 -0.781108 2 Br fxyz 6 -0.526387 1 Pb s 65 -0.466434 2 Br s 89 -0.291255 2 Br dyz 16 0.231001 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226458 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, 9.3D-06, 4.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012734 2 Br dyy 102 -1.012670 2 Br dzz 106 -0.856313 2 Br dyy 108 0.856331 2 Br dzz 53 0.811910 1 Pb fxyy 55 -0.811881 1 Pb fxzz 122 -0.435003 2 Br fxyy 124 0.435043 2 Br fxzz 88 -0.140461 2 Br dyy 90 0.140457 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767567D-01 MO Center= 1.5D+00, 8.8D-05, 4.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494250 2 Br dxy 99 -1.454103 2 Br dxz 104 -1.332247 2 Br dxy 105 1.296457 2 Br dxz 74 -0.558372 2 Br py 75 0.543369 2 Br pz 51 0.469029 1 Pb fxxy 52 -0.456441 1 Pb fxxz 120 0.436459 2 Br fxxy 121 -0.424741 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, -9.7D-05, 3.9D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411868 2 Br dxz 98 1.373978 2 Br dxy 105 -1.250893 2 Br dxz 104 -1.217320 2 Br dxy 75 -0.643279 2 Br pz 74 -0.626015 2 Br py 58 -0.599583 1 Pb fyzz 57 -0.584619 1 Pb fyyz 52 0.569133 1 Pb fxxz 51 0.553846 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, 1.6D-05, 3.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406320 2 Br s 6 6.724187 1 Pb s 73 3.542123 2 Br px 97 -2.638954 2 Br dxx 5 -2.586225 1 Pb s 16 2.529314 1 Pb px 79 2.505684 2 Br px 64 -2.348156 2 Br s 66 2.274949 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, 1.1D-07, 5.3D-03, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681236 2 Br dyz 95 0.126646 2 Br dyz 90 0.029502 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, -1.1D-06, 7.6D-06, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406390 1 Pb dyy 27 -0.384930 1 Pb dzz 28 0.127951 1 Pb dxx 32 0.122797 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058948 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216231D+00 MO Center= -1.1D+00, -8.7D-07, 2.5D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134098 1 Pb dxy 24 -1.103568 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, -1.9D-06, 1.8D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794470 1 Pb dyy 27 -0.794471 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043363 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, 3.1D-06, 2.4D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138890 1 Pb dxz 23 1.108231 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, -1.2D-06, 3.0D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244338 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046014 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, -6.5D-06, 5.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395639D-01 MO Center= -9.8D-01, -6.5D-06, 1.6D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407750 1 Pb s 3 -0.716665 1 Pb s 5 0.490679 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, -2.0D-05, 5.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285133 2 Br py 75 -0.277467 2 Br pz 77 0.251368 2 Br py 78 -0.244610 2 Br pz 80 0.177665 2 Br py 81 -0.172888 2 Br pz 71 -0.077054 2 Br py 72 0.074982 2 Br pz 120 0.075345 2 Br fxxy 121 -0.073319 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, 1.9D-05, 5.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295708 2 Br pz 74 0.287757 2 Br py 78 0.249176 2 Br pz 77 0.242477 2 Br py 81 0.178837 2 Br pz 80 0.174029 2 Br py 72 -0.071731 2 Br pz 121 0.070184 2 Br fxxz 71 -0.069802 2 Br py 120 0.068297 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781602D-01 MO Center= 1.3D+00, -7.8D-06, 3.9D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315736 1 Pb px 76 -0.291412 2 Br px 6 -0.275464 1 Pb s 79 -0.216001 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148055 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912998D-01 MO Center= -1.0D+00, -1.3D-05, 8.4D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485422 1 Pb py 18 -0.472353 1 Pb pz 11 -0.287031 1 Pb py 12 0.279303 1 Pb pz 20 0.182699 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, 7.4D-05, 1.0D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629719 1 Pb py 12 -0.268171 1 Pb pz 11 -0.260953 1 Pb py 21 0.199581 1 Pb pz 20 0.194210 1 Pb py 15 0.184633 1 Pb pz 14 0.179664 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, -1.2D-04, 6.4D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929346 1 Pb s 16 0.677511 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303238 2 Br px 65 -0.261986 2 Br s 34 -0.246839 1 Pb dxx 37 -0.206926 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199715 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, 3.5D-04, 2.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882243 1 Pb s 66 -3.046596 2 Br s 5 -1.123645 1 Pb s 39 -1.099423 1 Pb dzz 37 -1.090554 1 Pb dyy 82 0.806824 2 Br px 34 -0.796617 1 Pb dxx 106 0.734262 2 Br dyy 108 0.733605 2 Br dzz 103 0.594922 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770482D-02 MO Center= 3.1D+00, -6.6D-04, 8.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759573 1 Pb s 66 1.462676 2 Br s 82 0.923784 2 Br px 5 -0.707411 1 Pb s 73 -0.671460 2 Br px 79 -0.638714 2 Br px 39 -0.631197 1 Pb dzz 37 -0.622740 1 Pb dyy 119 0.329529 2 Br fxxx 38 -0.310146 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303931D-02 MO Center= 1.7D+00, 9.2D-04, 4.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920749 2 Br py 84 -0.894805 2 Br pz 80 -0.639855 2 Br py 81 0.621894 2 Br pz 74 -0.501351 2 Br py 75 0.487374 2 Br pz 17 -0.328800 1 Pb py 18 0.319735 1 Pb pz 125 0.255968 2 Br fyyy 127 0.256378 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288604D-02 MO Center= 1.6D+00, -6.4D-04, 3.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919200 2 Br pz 83 0.893299 2 Br py 81 -0.582671 2 Br pz 80 -0.566184 2 Br py 36 0.455248 1 Pb dxz 35 0.442684 1 Pb dxy 75 -0.378182 2 Br pz 74 -0.367375 2 Br py 126 0.200827 2 Br fyyz 128 0.201672 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504794D-02 MO Center= -1.7D+00, 6.1D-04, -1.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674330 1 Pb px 16 -0.892723 1 Pb px 103 -0.675654 2 Br dxx 79 0.606850 2 Br px 6 0.595845 1 Pb s 10 0.252893 1 Pb px 73 0.253167 2 Br px 66 0.239625 2 Br s 122 -0.237919 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683962D-02 MO Center= -1.3D+00, -4.2D-04, -5.2D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018621 1 Pb py 21 -0.991198 1 Pb pz 17 -0.821107 1 Pb py 18 0.799003 1 Pb pz 35 -0.621893 1 Pb dxy 36 0.605148 1 Pb dxz 104 0.344052 2 Br dxy 105 -0.334790 2 Br dxz 83 -0.267971 2 Br py 84 0.260752 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910108D-02 MO Center= -7.4D-01, 1.5D-03, -1.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793349 1 Pb dxz 35 0.772006 1 Pb dxy 21 -0.680991 1 Pb pz 20 -0.662675 1 Pb py 18 0.508755 1 Pb pz 17 0.495072 1 Pb py 105 -0.413990 2 Br dxz 104 -0.402847 2 Br dxy 81 0.266672 2 Br pz 80 0.259491 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805279D-02 MO Center= -6.9D-01, -1.4D-03, 2.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925901 1 Pb dyy 39 -0.925780 1 Pb dzz 106 0.236098 2 Br dyy 108 -0.236082 2 Br dzz 31 -0.201019 1 Pb dyy 33 0.201015 1 Pb dzz 25 -0.145016 1 Pb dyy 27 0.145017 1 Pb dzz 38 0.050672 1 Pb dyz 122 -0.035257 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572081D-02 MO Center= -3.8D-01, 1.5D-04, 1.6D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726848 1 Pb dyz 6 -1.283046 1 Pb s 5 0.831247 1 Pb s 66 -0.692269 2 Br s 39 0.603682 1 Pb dzz 82 0.576800 2 Br px 37 0.556447 1 Pb dyy 107 0.454404 2 Br dyz 32 -0.365958 1 Pb dyz 34 0.344868 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265525D-02 MO Center= 9.0D-01, -4.0D-04, 3.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800187 1 Pb py 21 0.778651 1 Pb pz 17 0.730410 1 Pb py 18 -0.710752 1 Pb pz 35 -0.653357 1 Pb dxy 36 0.635766 1 Pb dxz 83 0.566656 2 Br py 84 -0.551401 2 Br pz 104 0.504658 2 Br dxy 105 -0.491072 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603949D-03 MO Center= 4.0D-01, 1.8D-04, 2.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014981 1 Pb pz 20 0.987661 1 Pb py 18 -0.838759 1 Pb pz 17 -0.816182 1 Pb py 84 -0.595431 2 Br pz 83 -0.579406 2 Br py 36 0.515111 1 Pb dxz 35 0.501249 1 Pb dxy 105 -0.364970 2 Br dxz 104 -0.355147 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904438D-02 MO Center= 2.7D-01, -5.6D-05, 2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364323 1 Pb s 65 -2.166019 2 Br s 37 -1.930692 1 Pb dyy 39 -1.922908 1 Pb dzz 5 -1.834215 1 Pb s 82 -0.799138 2 Br px 16 0.685382 1 Pb px 100 0.484057 2 Br dyy 102 0.484041 2 Br dzz 64 0.463064 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985207D-02 MO Center= 1.7D+00, 2.6D-06, 4.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792098 2 Br dyy 108 -0.792125 2 Br dzz 37 -0.419813 1 Pb dyy 39 0.419833 1 Pb dzz 94 0.099086 2 Br dyy 96 -0.099090 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086430 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143030D-02 MO Center= 1.5D+00, 1.5D-05, 4.4D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532553 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549463 2 Br s 6 -0.435431 1 Pb s 66 0.321232 2 Br s 106 -0.231960 2 Br dyy 37 0.217164 1 Pb dyy 39 0.192809 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190051 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238644D-02 MO Center= 1.5D+00, -1.3D-04, 3.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173844 1 Pb s 66 2.088423 2 Br s 65 1.883705 2 Br s 103 -1.779153 2 Br dxx 34 -1.572033 1 Pb dxx 5 -1.334353 1 Pb s 16 1.247610 1 Pb px 19 -1.095871 1 Pb px 37 -0.969955 1 Pb dyy 39 -0.967649 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135700D-01 MO Center= 1.1D+00, -4.2D-04, 3.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687266 1 Pb s 66 5.584685 2 Br s 5 -3.648415 1 Pb s 65 3.293723 2 Br s 37 -2.915221 1 Pb dyy 39 -2.912782 1 Pb dzz 34 -2.700651 1 Pb dxx 106 -2.466782 2 Br dyy 108 -2.468378 2 Br dzz 103 -1.598276 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137572D-01 MO Center= 8.5D-01, -1.8D-04, 2.9D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405949 1 Pb dxz 35 1.368083 1 Pb dxy 105 1.350922 2 Br dxz 104 1.314553 2 Br dxy 84 -0.473850 2 Br pz 83 -0.461095 2 Br py 21 0.441063 1 Pb pz 20 0.429176 1 Pb py 30 -0.276705 1 Pb dxz 29 -0.269253 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200472D-01 MO Center= 7.6D-01, 4.8D-04, 2.5D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374992 1 Pb dxy 36 -1.337952 1 Pb dxz 104 1.295472 2 Br dxy 105 -1.260563 2 Br dxz 83 -0.506277 2 Br py 20 0.491867 1 Pb py 84 0.492637 2 Br pz 21 -0.478622 1 Pb pz 74 0.332832 2 Br py 75 -0.323864 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432830D-01 MO Center= 1.4D+00, 2.0D-05, 5.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142453 1 Pb s 34 -4.186137 1 Pb dxx 5 -3.801673 1 Pb s 37 -2.587683 1 Pb dyy 39 -2.585861 1 Pb dzz 65 -2.028223 2 Br s 103 1.889646 2 Br dxx 73 1.670258 2 Br px 66 -1.334035 2 Br s 82 -1.190318 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, -2.6D-04, 5.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880105 2 Br py 81 -2.802359 2 Br pz 74 2.258309 2 Br py 75 -2.197346 2 Br pz 125 -1.576734 2 Br fyyy 127 -1.574685 2 Br fyzz 126 1.532005 2 Br fyyz 128 1.534229 2 Br fzzz 120 -1.514457 2 Br fxxy 121 1.473576 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, 3.9D-04, 5.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912311 2 Br pz 80 2.833712 2 Br py 75 2.304314 2 Br pz 74 2.242126 2 Br py 126 -1.602207 2 Br fyyz 128 -1.599871 2 Br fzzz 125 -1.556628 2 Br fyyy 127 -1.559164 2 Br fyzz 121 -1.538773 2 Br fxxz 120 -1.497244 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723842D-01 MO Center= 2.3D-01, -4.7D-05, 2.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194966 1 Pb s 79 -5.768378 2 Br px 34 -4.828810 1 Pb dxx 5 -4.159317 1 Pb s 37 -2.688453 1 Pb dyy 39 -2.687335 1 Pb dzz 73 -2.681231 2 Br px 103 2.405440 2 Br dxx 119 2.345047 2 Br fxxx 122 2.277001 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174656D-01 MO Center= -1.1D+00, -4.3D-05, -1.0D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377610 1 Pb pz 17 3.286702 1 Pb py 52 -1.752403 1 Pb fxxz 51 -1.705228 1 Pb fxxy 59 -1.575811 1 Pb fzzz 56 -1.536895 1 Pb fyyy 57 -1.451657 1 Pb fyyz 58 -1.402144 1 Pb fyzz 21 -1.219748 1 Pb pz 20 -1.186929 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, 1.0D-04, 1.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177953 1 Pb px 79 3.413615 2 Br px 6 -3.253135 1 Pb s 65 -3.223347 2 Br s 34 2.886444 1 Pb dxx 50 -2.014229 1 Pb fxxx 5 1.939945 1 Pb s 53 -1.164809 1 Pb fxyy 55 -1.167699 1 Pb fxzz 122 -1.041808 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490283D-01 MO Center= -1.1D+00, -4.9D-07, -2.3D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269553 1 Pb py 18 -3.181600 1 Pb pz 51 -1.688433 1 Pb fxxy 52 1.643010 1 Pb fxxz 58 -1.564098 1 Pb fyzz 57 1.536258 1 Pb fyyz 56 -1.395084 1 Pb fyyy 59 1.352811 1 Pb fzzz 20 -1.109818 1 Pb py 21 1.079964 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, -2.7D-04, 3.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314640 2 Br fxxy 121 -1.279267 2 Br fxxz 51 1.082063 1 Pb fxxy 52 -1.052944 1 Pb fxxz 104 0.952902 2 Br dxy 105 -0.927259 2 Br dxz 74 -0.827273 2 Br py 75 0.805016 2 Br pz 98 -0.778427 2 Br dxy 99 0.757483 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, 4.4D-04, 3.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303276 2 Br fxxz 120 1.268226 2 Br fxxy 105 1.078553 2 Br dxz 104 1.049554 2 Br dxy 52 0.982834 1 Pb fxxz 99 -0.961848 2 Br dxz 51 0.956408 1 Pb fxxy 98 -0.935981 2 Br dxy 75 -0.822798 2 Br pz 74 -0.800668 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, -5.9D-05, 1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853770 1 Pb px 54 2.541370 1 Pb fxyz 79 1.593386 2 Br px 103 -1.275087 2 Br dxx 53 -1.115662 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046254 1 Pb fxzz 34 0.950536 1 Pb dxx 101 -0.910483 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, 2.6D-05, 1.8D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426665 1 Pb fxyy 55 -1.426698 1 Pb fxzz 100 -0.603048 2 Br dyy 102 0.603051 2 Br dzz 122 -0.481660 2 Br fxyy 124 0.481643 2 Br fxzz 106 0.396002 2 Br dyy 108 -0.395988 2 Br dzz 43 0.217641 1 Pb fxyy 45 -0.217646 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, -4.0D-05, 2.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004615 1 Pb px 6 3.090741 1 Pb s 79 2.042429 2 Br px 103 -1.839629 2 Br dxx 55 -1.537348 1 Pb fxzz 53 -1.503111 1 Pb fxyy 65 -1.348769 2 Br s 5 -1.268898 1 Pb s 54 -1.254751 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730657D-01 MO Center= -8.1D-01, -1.1D-04, 3.9D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475745 1 Pb fyyz 58 -1.350968 1 Pb fyzz 59 -0.586258 1 Pb fzzz 56 0.547340 1 Pb fyyy 98 0.468439 2 Br dxy 99 -0.455546 2 Br dxz 104 -0.414915 2 Br dxy 105 0.403496 2 Br dxz 47 0.227010 1 Pb fyyz 48 -0.207284 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731588D-01 MO Center= -8.9D-01, -9.6D-05, 2.4D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630850 1 Pb fyzz 57 1.507935 1 Pb fyyz 56 -0.463121 1 Pb fyyy 59 -0.419845 1 Pb fzzz 99 0.378574 2 Br dxz 98 0.368050 2 Br dxy 105 -0.331579 2 Br dxz 104 -0.322358 2 Br dxy 48 0.260798 1 Pb fyzz 47 0.241624 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796836D-01 MO Center= 1.4D+00, 1.2D-04, 4.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984952 2 Br dyy 102 -0.984930 2 Br dzz 53 0.885616 1 Pb fxyy 55 -0.885750 1 Pb fxzz 106 -0.824716 2 Br dyy 108 0.824819 2 Br dzz 122 -0.493263 2 Br fxyy 124 0.493280 2 Br fxzz 43 0.137836 1 Pb fxyy 45 -0.137859 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802384D-01 MO Center= 1.4D+00, 8.7D-05, 4.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931856 2 Br dyz 54 1.793341 1 Pb fxyz 107 -1.621116 2 Br dyz 123 -0.998299 2 Br fxyz 6 -0.552492 1 Pb s 16 -0.461736 1 Pb px 65 0.300696 2 Br s 44 0.277871 1 Pb fxyz 89 -0.263974 2 Br dyz 97 -0.258350 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, -6.1D-05, 4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446854 2 Br dxy 99 -1.407847 2 Br dxz 104 -1.191153 2 Br dxy 105 1.159035 2 Br dxz 56 -0.487989 1 Pb fyyy 59 0.488944 1 Pb fzzz 74 -0.456991 2 Br py 51 0.453086 1 Pb fxxy 75 0.444669 2 Br pz 52 -0.440857 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938488D-01 MO Center= 1.2D+00, 2.4D-05, 3.8D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365066 2 Br dxz 98 1.328279 2 Br dxy 105 -1.106116 2 Br dxz 104 -1.076315 2 Br dxy 58 -0.706563 1 Pb fyzz 57 -0.692425 1 Pb fyyz 121 0.608328 2 Br fxxz 120 0.591943 2 Br fxxy 52 0.571596 1 Pb fxxz 51 0.556196 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963944D-01 MO Center= 1.3D+00, -4.0D-05, 3.5D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458586 2 Br s 73 3.955720 2 Br px 6 2.798803 1 Pb s 97 -2.640614 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076058 2 Br px 64 -2.038076 2 Br s 66 2.021810 2 Br s 79 1.834956 2 Br px 106 -1.772815 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 0.000002 0.000001 0.000010 2 Br 3.955174 0.000000 0.010000 -0.000002 -0.000001 -0.000010 atom: 2 xyz: 3(-) wall time: 632.4 date: Fri May 13 12:18:21 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Caching 1-el integrals ga_iter_lsolve: convergence stagnant ... aborting solve Total DFT energy = -2766.675633533627 One electron energy = -4163.593955829600 Coulomb energy = 1374.692763182230 Exchange-Corr. energy = -107.041834108018 Nuclear repulsion energy = 129.267393221759 Numeric. integr. density = 55.999999781581 Total iterative time = 10.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 18 Occ=1.000000D+00 E=-3.090768D+00 MO Center= 2.1D+00, -4.5D-08, -5.3D-03, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680476 2 Br dyz 95 0.128942 2 Br dyz 90 0.026161 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.217884D+00 MO Center= -1.1D+00, 2.2D-07, -1.0D-05, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.799052 1 Pb dxx 26 0.752079 1 Pb dyz 25 -0.408892 1 Pb dyy 27 -0.388364 1 Pb dzz 28 0.130558 1 Pb dxx 32 0.122196 1 Pb dyz 31 -0.069397 1 Pb dyy 33 -0.066062 1 Pb dzz 6 0.028103 1 Pb s 63 0.028008 2 Br s Vector 20 Occ=1.000000D+00 E=-1.217243D+00 MO Center= -1.1D+00, 9.9D-07, -1.4D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.130074 1 Pb dxy 24 -1.099654 1 Pb dxz 29 0.185117 1 Pb dxy 30 -0.180134 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.209366D+00 MO Center= -1.1D+00, -2.7D-05, 2.1D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.120403 1 Pb dxz 23 1.090288 1 Pb dxy 30 0.197928 1 Pb dxz 29 0.192607 1 Pb dxy 27 -0.025363 1 Pb dzz Vector 22 Occ=1.000000D+00 E=-1.209318D+00 MO Center= -1.1D+00, 2.3D-05, -2.5D-05, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.782093 1 Pb dyy 27 -0.782063 1 Pb dzz 31 0.136665 1 Pb dyy 33 -0.136662 1 Pb dzz 26 0.042702 1 Pb dyz 24 -0.036287 1 Pb dxz 23 -0.034005 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.206194D+00 MO Center= -1.1D+00, 9.2D-07, -2.9D-06, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.375378 1 Pb dyz 22 -0.420676 1 Pb dxx 27 0.242286 1 Pb dzz 32 0.240195 1 Pb dyz 25 0.204754 1 Pb dyy 6 -0.081157 1 Pb s 28 -0.068201 1 Pb dxx 33 0.050019 1 Pb dzz 5 0.045564 1 Pb s 31 0.043464 1 Pb dyy Vector 24 Occ=1.000000D+00 E=-1.068784D+00 MO Center= 2.0D+00, 4.0D-06, -5.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.583758 2 Br s 64 0.357575 2 Br s 6 0.137538 1 Pb s 97 0.103117 2 Br dxx 100 0.073435 2 Br dyy 102 0.073412 2 Br dzz 22 -0.052993 1 Pb dxx 91 0.048425 2 Br dxx 62 -0.047550 2 Br s 103 0.038564 2 Br dxx Vector 25 Occ=1.000000D+00 E=-8.015146D-01 MO Center= -9.3D-01, -1.0D-05, -2.5D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027515 1 Pb s 3 -0.686377 1 Pb s 5 0.611761 1 Pb s 2 0.442994 1 Pb s 4 -0.337424 1 Pb s 37 -0.163550 1 Pb dyy 39 -0.162975 1 Pb dzz 34 -0.158993 1 Pb dxx 1 -0.122207 1 Pb s 63 -0.057455 2 Br s Vector 26 Occ=1.000000D+00 E=-6.170682D-01 MO Center= 1.7D+00, 3.9D-05, -4.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.436409 2 Br px 76 0.340367 2 Br px 5 0.236773 1 Pb s 79 0.185459 2 Br px 3 -0.159893 1 Pb s 2 0.103067 1 Pb s 10 0.093896 1 Pb px 6 0.089211 1 Pb s 119 0.087166 2 Br fxxx 4 -0.082311 1 Pb s Vector 27 Occ=1.000000D+00 E=-5.662976D-01 MO Center= 2.0D+00, -1.9D-05, -5.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.304416 2 Br pz 74 0.296189 2 Br py 78 0.254096 2 Br pz 77 0.247228 2 Br py 81 0.160726 2 Br pz 80 0.156381 2 Br py 121 0.077477 2 Br fxxz 120 0.075382 2 Br fxxy 72 -0.069975 2 Br pz 71 -0.068083 2 Br py Vector 28 Occ=1.000000D+00 E=-5.659090D-01 MO Center= 2.0D+00, 1.2D-05, -5.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.307780 2 Br py 75 -0.299461 2 Br pz 77 0.253250 2 Br py 78 -0.246405 2 Br pz 80 0.165850 2 Br py 81 -0.161368 2 Br pz 120 0.078243 2 Br fxxy 121 -0.076129 2 Br fxxz 71 -0.068624 2 Br py 72 0.066770 2 Br pz Vector 29 Occ=1.000000D+00 E=-4.378225D-01 MO Center= -9.9D-01, -1.5D-06, -1.3D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.432084 1 Pb pz 17 0.420461 1 Pb py 12 -0.336888 1 Pb pz 11 -0.327820 1 Pb py 15 0.236339 1 Pb pz 14 0.229976 1 Pb py 21 0.092730 1 Pb pz 20 0.090231 1 Pb py 9 0.071504 1 Pb pz 75 -0.070485 2 Br pz Vector 30 Occ=0.000000D+00 E=-2.908321D-01 MO Center= -1.0D+00, 2.9D-06, -1.2D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369739 1 Pb py 18 -0.359773 1 Pb pz 11 -0.302179 1 Pb py 12 0.294045 1 Pb pz 20 0.184547 1 Pb py 21 -0.179586 1 Pb pz 14 0.173091 1 Pb py 15 -0.168431 1 Pb pz 74 -0.074360 2 Br py 75 0.072362 2 Br pz Vector 31 Occ=0.000000D+00 E=-2.670970D-01 MO Center= -9.8D-01, 6.0D-06, -1.8D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543901 1 Pb px 10 -0.425069 1 Pb px 19 0.321554 1 Pb px 13 0.248638 1 Pb px 73 0.243080 2 Br px 6 0.214785 1 Pb s 79 0.139678 2 Br px 64 -0.112729 2 Br s 76 0.100899 2 Br px 53 0.097980 1 Pb fxyy Vector 32 Occ=0.000000D+00 E=-1.156594D-01 MO Center= -2.1D-01, -4.4D-06, -1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.665443 2 Br s 6 2.477148 1 Pb s 5 -1.604981 1 Pb s 19 -1.051942 1 Pb px 34 -0.916023 1 Pb dxx 106 -0.831477 2 Br dyy 108 -0.832205 2 Br dzz 82 -0.804801 2 Br px 65 0.789349 2 Br s 37 -0.741428 1 Pb dyy Vector 33 Occ=0.000000D+00 E=-7.970445D-02 MO Center= 2.1D+00, -3.3D-04, -3.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546244 1 Pb s 82 -1.141838 2 Br px 19 -1.012858 1 Pb px 5 -0.923014 1 Pb s 66 -0.850398 2 Br s 16 0.723928 1 Pb px 34 -0.659073 1 Pb dxx 37 -0.461409 1 Pb dyy 39 -0.462076 1 Pb dzz 103 0.428137 2 Br dxx Vector 34 Occ=0.000000D+00 E=-7.224786D-02 MO Center= 1.6D+00, 9.8D-04, -5.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.882049 2 Br py 84 -0.859188 2 Br pz 80 -0.638965 2 Br py 81 0.622423 2 Br pz 17 -0.533009 1 Pb py 18 0.519038 1 Pb pz 74 -0.516339 2 Br py 75 0.503030 2 Br pz 20 0.314862 1 Pb py 21 -0.306564 1 Pb pz Vector 35 Occ=0.000000D+00 E=-6.731355D-02 MO Center= 2.0D+00, -8.4D-04, -6.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.978718 2 Br pz 83 0.953212 2 Br py 81 -0.672172 2 Br pz 80 -0.654635 2 Br py 75 -0.578686 2 Br pz 74 -0.563536 2 Br py 18 -0.295607 1 Pb pz 17 -0.288049 1 Pb py 126 0.286929 2 Br fyyz 128 0.288116 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.767857D-02 MO Center= -1.3D-01, -1.7D-04, -1.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.505840 1 Pb px 16 -1.135906 1 Pb px 79 0.915284 2 Br px 82 -0.795428 2 Br px 65 0.732878 2 Br s 73 0.538563 2 Br px 103 -0.510773 2 Br dxx 6 -0.454346 1 Pb s 122 -0.398771 2 Br fxyy 124 -0.398843 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.659263D-02 MO Center= -1.0D+00, 2.3D-04, -3.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239753 1 Pb py 21 -1.206704 1 Pb pz 17 -1.113963 1 Pb py 18 1.084280 1 Pb pz 83 -0.558882 2 Br py 84 0.544009 2 Br pz 35 -0.376785 1 Pb dxy 36 0.366705 1 Pb dxz 104 0.293136 2 Br dxy 105 -0.285305 2 Br dxz Vector 38 Occ=0.000000D+00 E=-3.220610D-02 MO Center= -1.3D+00, 2.1D-04, 6.8D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.164567 1 Pb pz 20 1.133468 1 Pb py 18 -1.060205 1 Pb pz 17 -1.031877 1 Pb py 36 -0.483866 1 Pb dxz 35 -0.470992 1 Pb dxy 105 0.351939 2 Br dxz 104 0.342571 2 Br dxy 84 -0.325529 2 Br pz 83 -0.316803 2 Br py Vector 39 Occ=0.000000D+00 E=-1.239835D-02 MO Center= 1.0D+00, 1.3D-04, -3.7D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.638452 1 Pb dxy 36 0.621973 1 Pb dxz 104 0.604217 2 Br dxy 17 0.598448 1 Pb py 105 -0.588586 2 Br dxz 18 -0.583097 1 Pb pz 20 -0.557428 1 Pb py 21 0.543190 1 Pb pz 83 0.421945 2 Br py 84 -0.411088 2 Br pz Vector 40 Occ=0.000000D+00 E=-1.134606D-02 MO Center= 8.9D-01, -1.3D-04, -3.7D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.755452 1 Pb pz 18 0.738165 1 Pb pz 20 -0.735826 1 Pb py 17 0.719039 1 Pb py 36 -0.587217 1 Pb dxz 35 -0.572101 1 Pb dxy 105 0.543456 2 Br dxz 104 0.529502 2 Br dxy 84 0.460564 2 Br pz 83 0.448663 2 Br py Vector 41 Occ=0.000000D+00 E=-3.598043D-05 MO Center= -6.0D-03, 5.3D-05, -1.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.466058 1 Pb dyz 107 0.863344 2 Br dyz 6 0.697584 1 Pb s 26 -0.344363 1 Pb dyz 5 -0.284449 1 Pb s 34 -0.206446 1 Pb dxx 32 -0.173033 1 Pb dyz 123 -0.151249 2 Br fxyz 37 -0.149500 1 Pb dyy 95 0.115522 2 Br dyz Vector 42 Occ=0.000000D+00 E= 6.390465D-04 MO Center= -5.1D-03, -5.8D-05, -1.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.727632 1 Pb dyy 39 -0.727742 1 Pb dzz 106 0.432071 2 Br dyy 108 -0.432076 2 Br dzz 25 -0.179223 1 Pb dyy 27 0.179224 1 Pb dzz 122 -0.076505 2 Br fxyy 124 0.076502 2 Br fxzz 31 -0.075348 1 Pb dyy 33 0.075292 1 Pb dzz Vector 43 Occ=0.000000D+00 E= 4.880650D-02 MO Center= 5.8D-02, 7.1D-06, -1.9D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.982959 1 Pb s 65 -2.193716 2 Br s 37 -1.789117 1 Pb dyy 39 -1.785736 1 Pb dzz 5 -1.436227 1 Pb s 106 0.797294 2 Br dyy 108 0.796664 2 Br dzz 100 0.574312 2 Br dyy 102 0.574388 2 Br dzz 82 -0.560556 2 Br px Vector 44 Occ=0.000000D+00 E= 6.173834D-02 MO Center= 1.0D+00, -5.2D-06, -3.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.379501 2 Br dyz 38 -1.204699 1 Pb dyz 26 0.260871 1 Pb dyz 66 0.209884 2 Br s 95 0.181514 2 Br dyz 54 0.154738 1 Pb fxyz 89 -0.151082 2 Br dyz 79 0.128430 2 Br px 32 0.127466 1 Pb dyz 103 -0.120403 2 Br dxx Vector 45 Occ=0.000000D+00 E= 6.182316D-02 MO Center= 9.9D-01, 1.7D-05, -3.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.689672 2 Br dyy 108 -0.689585 2 Br dzz 37 -0.598677 1 Pb dyy 39 0.598913 1 Pb dzz 25 0.136591 1 Pb dyy 27 -0.136601 1 Pb dzz 94 0.090789 2 Br dyy 96 -0.090784 2 Br dzz 53 0.079336 1 Pb fxyy 55 -0.079337 1 Pb fxzz Vector 46 Occ=0.000000D+00 E= 8.953042D-02 MO Center= 6.1D-01, 1.8D-06, -2.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.113252 1 Pb s 34 -2.087855 1 Pb dxx 5 -1.642336 1 Pb s 37 -1.257707 1 Pb dyy 39 -1.258009 1 Pb dzz 16 1.162752 1 Pb px 66 1.154956 2 Br s 19 -1.113912 1 Pb px 103 -1.033013 2 Br dxx 65 0.852953 2 Br s Vector 47 Occ=0.000000D+00 E= 1.090738D-01 MO Center= 9.2D-01, 1.7D-05, -3.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.284013 1 Pb s 66 5.525125 2 Br s 5 -4.118055 1 Pb s 37 -3.367459 1 Pb dyy 39 -3.365889 1 Pb dzz 65 3.168472 2 Br s 34 -3.059848 1 Pb dxx 106 -2.371142 2 Br dyy 108 -2.372152 2 Br dzz 103 -1.730051 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.347201D-01 MO Center= 4.8D-01, 1.4D-06, -2.5D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.384044 1 Pb dxy 36 -1.354772 1 Pb dxz 104 1.107784 2 Br dxy 105 -1.084567 2 Br dxz 83 -0.503808 2 Br py 84 0.493484 2 Br pz 20 0.473387 1 Pb py 21 -0.463641 1 Pb pz 74 0.433489 2 Br py 75 -0.425039 2 Br pz Vector 49 Occ=0.000000D+00 E= 1.347993D-01 MO Center= 6.0D-01, 9.9D-05, -2.7D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.331416 1 Pb dxz 35 1.303894 1 Pb dxy 105 1.100815 2 Br dxz 104 1.077839 2 Br dxy 84 -0.538819 2 Br pz 75 0.531144 2 Br pz 83 -0.527335 2 Br py 74 0.519414 2 Br py 21 0.500360 1 Pb pz 20 0.489740 1 Pb py Vector 50 Occ=0.000000D+00 E= 1.579265D-01 MO Center= 2.2D+00, -9.7D-05, -5.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.513644 1 Pb s 34 -3.023557 1 Pb dxx 65 -2.974533 2 Br s 5 -2.628895 1 Pb s 73 2.272081 2 Br px 79 1.897345 2 Br px 103 1.871388 2 Br dxx 37 -1.813517 1 Pb dyy 39 -1.813433 1 Pb dzz 66 -1.797924 2 Br s Vector 51 Occ=0.000000D+00 E= 1.850196D-01 MO Center= 1.9D+00, 1.3D-04, -5.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.878798 2 Br py 81 -2.802942 2 Br pz 74 2.303828 2 Br py 75 -2.243137 2 Br pz 125 -1.580732 2 Br fyyy 127 -1.576148 2 Br fyzz 120 -1.543398 2 Br fxxy 126 1.534241 2 Br fyyz 128 1.539211 2 Br fzzz 121 1.502738 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.884421D-01 MO Center= 1.8D+00, -1.8D-04, -4.9D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.848971 2 Br pz 80 2.773956 2 Br py 75 2.262454 2 Br pz 74 2.202866 2 Br py 126 -1.559605 2 Br fyyz 128 -1.555408 2 Br fzzz 121 -1.523202 2 Br fxxz 125 -1.514332 2 Br fyyy 127 -1.518887 2 Br fyzz 120 -1.483086 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.827457D-01 MO Center= -4.4D-02, 1.6D-05, -1.6D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.689404 1 Pb s 79 -5.439660 2 Br px 34 -5.096509 1 Pb dxx 5 -4.218081 1 Pb s 37 -2.800832 1 Pb dyy 39 -2.800943 1 Pb dzz 103 2.465474 2 Br dxx 73 -2.044310 2 Br px 122 1.968496 2 Br fxyy 124 1.968939 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 3.401974D-01 MO Center= 2.5D-02, -3.1D-05, -1.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.465805 1 Pb px 65 -2.657104 2 Br s 79 2.131302 2 Br px 50 -1.698598 1 Pb fxxx 34 1.595446 1 Pb dxx 6 -1.255803 1 Pb s 5 1.012675 1 Pb s 100 0.781091 2 Br dyy 102 0.780646 2 Br dzz 122 -0.773196 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 3.716501D-01 MO Center= -1.1D+00, -4.3D-05, -5.9D-05, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.109181 1 Pb pz 17 3.022944 1 Pb py 52 -1.588758 1 Pb fxxz 51 -1.544625 1 Pb fxxy 57 -1.259261 1 Pb fyyz 59 -1.238139 1 Pb fzzz 58 -1.226100 1 Pb fyzz 56 -1.203127 1 Pb fyyy 21 -1.012060 1 Pb pz 20 -0.984015 1 Pb py Vector 56 Occ=0.000000D+00 E= 3.772721D-01 MO Center= -1.1D+00, -9.5D-06, -6.6D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.122956 1 Pb py 18 -3.036377 1 Pb pz 51 -1.653235 1 Pb fxxy 52 1.607471 1 Pb fxxz 58 -1.333371 1 Pb fyzz 57 1.300221 1 Pb fyyz 56 -1.288846 1 Pb fyyy 59 1.251924 1 Pb fzzz 20 -0.998251 1 Pb py 21 0.970550 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.207364D-01 MO Center= 6.9D-01, 4.0D-05, -3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.248094 2 Br fxxy 121 -1.214517 2 Br fxxz 51 1.038951 1 Pb fxxy 104 1.017095 2 Br dxy 52 -1.010990 1 Pb fxxz 105 -0.989731 2 Br dxz 98 -0.760432 2 Br dxy 99 0.739972 2 Br dxz 74 -0.689278 2 Br py 75 0.670745 2 Br pz Vector 58 Occ=0.000000D+00 E= 4.278643D-01 MO Center= -3.1D-01, -1.8D-04, -1.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.071612 1 Pb fxyz 123 -0.959552 2 Br fxyz 101 -0.948357 2 Br dyz 107 0.582766 2 Br dyz 44 0.480257 1 Pb fxyz 113 0.201435 2 Br fxyz 6 -0.190093 1 Pb s 16 -0.161703 1 Pb px 89 0.153748 2 Br dyz 79 -0.142431 2 Br px Vector 59 Occ=0.000000D+00 E= 4.298106D-01 MO Center= 7.8D-01, 1.7D-04, -3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.207712 2 Br fxxz 120 1.175226 2 Br fxxy 105 1.063790 2 Br dxz 104 1.035205 2 Br dxy 52 1.007017 1 Pb fxxz 51 0.980004 1 Pb fxxy 99 -0.820457 2 Br dxz 98 -0.798419 2 Br dxy 75 -0.587970 2 Br pz 74 -0.572149 2 Br py Vector 60 Occ=0.000000D+00 E= 4.329850D-01 MO Center= -1.5D-01, -8.1D-06, -1.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.477737 1 Pb fxyy 55 -1.477817 1 Pb fxzz 100 -0.543183 2 Br dyy 102 0.543177 2 Br dzz 122 -0.473492 2 Br fxyy 124 0.473480 2 Br fxzz 106 0.349571 2 Br dyy 108 -0.349535 2 Br dzz 43 0.235087 1 Pb fxyy 45 -0.235100 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.473282D-01 MO Center= -1.0D+00, -2.7D-05, -4.8D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.625523 1 Pb fyyz 58 -1.499545 1 Pb fyzz 59 -0.518162 1 Pb fzzz 56 0.475551 1 Pb fyyy 47 0.267090 1 Pb fyyz 48 -0.246646 1 Pb fyzz 126 0.084290 2 Br fyyz 49 -0.081929 1 Pb fzzz 127 -0.077432 2 Br fyzz 46 0.074924 1 Pb fyyy Vector 62 Occ=0.000000D+00 E= 4.559010D-01 MO Center= 1.2D+00, 1.5D-05, -4.0D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.338188 1 Pb px 79 2.699828 2 Br px 103 -2.543211 2 Br dxx 65 -2.326773 2 Br s 34 1.631222 1 Pb dxx 97 1.615428 2 Br dxx 53 -1.596851 1 Pb fxyy 55 -1.597251 1 Pb fxzz 50 -1.293821 1 Pb fxxx 6 1.223591 1 Pb s Vector 63 Occ=0.000000D+00 E= 4.629703D-01 MO Center= -8.9D-01, 9.8D-05, -2.2D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.511999 1 Pb fyzz 57 1.387637 1 Pb fyyz 56 -0.572482 1 Pb fyyy 59 -0.532910 1 Pb fzzz 99 0.375293 2 Br dxz 98 0.365157 2 Br dxy 105 -0.363069 2 Br dxz 104 -0.353258 2 Br dxy 48 0.249759 1 Pb fyzz 47 0.228810 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.713191D-01 MO Center= 1.7D+00, -7.3D-05, -4.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.090368 2 Br dyz 107 -1.752786 2 Br dyz 54 1.435446 1 Pb fxyz 123 -0.781106 2 Br fxyz 6 -0.526385 1 Pb s 65 -0.466434 2 Br s 89 -0.291255 2 Br dyz 16 0.231000 1 Pb px 44 0.228832 1 Pb fxyz 5 0.226457 1 Pb s Vector 65 Occ=0.000000D+00 E= 4.730785D-01 MO Center= 1.5D+00, -2.1D-05, -4.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.012739 2 Br dyy 102 -1.012678 2 Br dzz 106 -0.856317 2 Br dyy 108 0.856337 2 Br dzz 53 0.811911 1 Pb fxyy 55 -0.811884 1 Pb fxzz 122 -0.435003 2 Br fxyy 124 0.435044 2 Br fxzz 88 -0.140462 2 Br dyy 90 0.140458 2 Br dzz Vector 66 Occ=0.000000D+00 E= 4.767566D-01 MO Center= 1.5D+00, -8.4D-05, -4.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.494257 2 Br dxy 99 -1.454112 2 Br dxz 104 -1.332254 2 Br dxy 105 1.296465 2 Br dxz 74 -0.558375 2 Br py 75 0.543371 2 Br pz 51 0.469031 1 Pb fxxy 52 -0.456445 1 Pb fxxz 120 0.436461 2 Br fxxy 121 -0.424741 2 Br fxxz Vector 67 Occ=0.000000D+00 E= 4.816796D-01 MO Center= 1.3D+00, 7.9D-05, -3.9D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.411870 2 Br dxz 98 1.373978 2 Br dxy 105 -1.250894 2 Br dxz 104 -1.217320 2 Br dxy 75 -0.643279 2 Br pz 74 -0.626014 2 Br py 58 -0.599583 1 Pb fyzz 57 -0.584619 1 Pb fyyz 52 0.569133 1 Pb fxxz 51 0.553845 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.873128D-01 MO Center= 9.4D-01, -1.5D-05, -3.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.406317 2 Br s 6 6.724188 1 Pb s 73 3.542125 2 Br px 97 -2.638953 2 Br dxx 5 -2.586226 1 Pb s 16 2.529314 1 Pb px 79 2.505684 2 Br px 64 -2.348155 2 Br s 66 2.274948 2 Br s 119 -2.237893 2 Br fxxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 18 Occ=1.000000D+00 E=-3.090185D+00 MO Center= 2.1D+00, -4.3D-08, -5.3D-03, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681236 2 Br dyz 95 0.126646 2 Br dyz 90 0.029505 2 Br dzz Vector 19 Occ=1.000000D+00 E=-1.216689D+00 MO Center= -1.1D+00, 1.1D-06, -7.6D-06, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.791485 1 Pb dxx 26 0.786297 1 Pb dyz 25 -0.406390 1 Pb dyy 27 -0.384930 1 Pb dzz 28 0.127952 1 Pb dxx 32 0.122796 1 Pb dyz 31 -0.062300 1 Pb dyy 33 -0.058948 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.216232D+00 MO Center= -1.1D+00, 9.5D-07, -2.4D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.134098 1 Pb dxy 24 -1.103568 1 Pb dxz 29 0.177574 1 Pb dxy 30 -0.172794 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.199461D+00 MO Center= -1.1D+00, 2.0D-06, -1.6D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794470 1 Pb dyy 27 -0.794471 1 Pb dzz 31 0.118052 1 Pb dyy 33 -0.118052 1 Pb dzz 26 0.043362 1 Pb dyz Vector 22 Occ=1.000000D+00 E=-1.199098D+00 MO Center= -1.1D+00, -2.7D-06, -2.0D-06, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.138890 1 Pb dxz 23 1.108231 1 Pb dxy 30 0.170105 1 Pb dxz 29 0.165526 1 Pb dxy Vector 23 Occ=1.000000D+00 E=-1.194331D+00 MO Center= -1.1D+00, 1.3D-06, -3.0D-06, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.378572 1 Pb dyz 22 -0.456978 1 Pb dxx 27 0.244337 1 Pb dzz 25 0.206715 1 Pb dyy 32 0.203340 1 Pb dyz 6 -0.093623 1 Pb s 28 -0.058702 1 Pb dxx 33 0.046013 1 Pb dzz 31 0.040464 1 Pb dyy 3 0.026936 1 Pb s Vector 24 Occ=1.000000D+00 E=-1.004052D+00 MO Center= 2.0D+00, 5.5D-06, -5.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.600809 2 Br s 65 0.305383 2 Br s 64 0.265417 2 Br s 5 0.043258 1 Pb s 22 -0.042777 1 Pb dxx 3 -0.040656 1 Pb s 62 -0.035625 2 Br s 73 -0.029839 2 Br px Vector 25 Occ=1.000000D+00 E=-7.395640D-01 MO Center= -9.8D-01, 1.2D-05, -1.5D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.407750 1 Pb s 3 -0.716665 1 Pb s 5 0.490679 1 Pb s 2 0.446544 1 Pb s 4 -0.320073 1 Pb s 37 -0.241589 1 Pb dyy 39 -0.241555 1 Pb dzz 34 -0.229154 1 Pb dxx 1 -0.122497 1 Pb s 33 -0.095291 1 Pb dzz Vector 26 Occ=1.000000D+00 E=-5.482808D-01 MO Center= 2.0D+00, 1.9D-05, -5.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.285134 2 Br py 75 -0.277466 2 Br pz 77 0.251369 2 Br py 78 -0.244609 2 Br pz 80 0.177665 2 Br py 81 -0.172888 2 Br pz 71 -0.077054 2 Br py 72 0.074982 2 Br pz 120 0.075345 2 Br fxxy 121 -0.073319 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-5.466330D-01 MO Center= 2.0D+00, -1.6D-05, -5.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295708 2 Br pz 74 0.287757 2 Br py 78 0.249177 2 Br pz 77 0.242476 2 Br py 81 0.178837 2 Br pz 80 0.174028 2 Br py 72 -0.071731 2 Br pz 121 0.070184 2 Br fxxz 71 -0.069802 2 Br py 120 0.068297 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-3.781603D-01 MO Center= 1.3D+00, 9.6D-06, -3.9D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.315737 1 Pb px 76 -0.291412 2 Br px 6 -0.275463 1 Pb s 79 -0.216000 2 Br px 10 -0.201068 1 Pb px 73 -0.198335 2 Br px 70 0.148056 2 Br px 119 -0.117028 2 Br fxxx 13 0.114208 1 Pb px 3 0.103594 1 Pb s Vector 29 Occ=0.000000D+00 E=-2.912999D-01 MO Center= -1.0D+00, 1.6D-05, -7.9D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.485422 1 Pb py 18 -0.472353 1 Pb pz 11 -0.287031 1 Pb py 12 0.279303 1 Pb pz 20 0.182699 1 Pb py 21 -0.177780 1 Pb pz 14 0.164998 1 Pb py 15 -0.160556 1 Pb pz 8 0.060609 1 Pb py 74 -0.059493 2 Br py Vector 30 Occ=0.000000D+00 E=-2.726279D-01 MO Center= -1.1D+00, -5.7D-05, -8.2D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647138 1 Pb pz 17 0.629720 1 Pb py 12 -0.268171 1 Pb pz 11 -0.260953 1 Pb py 21 0.199582 1 Pb pz 20 0.194210 1 Pb py 15 0.184633 1 Pb pz 14 0.179664 1 Pb py 57 -0.165084 1 Pb fyyz 58 -0.163455 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-2.464498D-01 MO Center= -5.2D-01, 9.9D-05, -6.6D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929350 1 Pb s 16 0.677509 1 Pb px 10 -0.357696 1 Pb px 19 0.340928 1 Pb px 79 0.303237 2 Br px 65 -0.261988 2 Br s 34 -0.246840 1 Pb dxx 37 -0.206926 1 Pb dyy 39 -0.207509 1 Pb dzz 13 0.199714 1 Pb px Vector 32 Occ=0.000000D+00 E=-1.357578D-01 MO Center= -1.2D-01, -2.7D-04, -2.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882249 1 Pb s 66 -3.046596 2 Br s 5 -1.123648 1 Pb s 39 -1.099425 1 Pb dzz 37 -1.090556 1 Pb dyy 82 0.806824 2 Br px 34 -0.796620 1 Pb dxx 106 0.734263 2 Br dyy 108 0.733606 2 Br dzz 103 0.594924 2 Br dxx Vector 33 Occ=0.000000D+00 E=-7.770560D-02 MO Center= 3.1D+00, 1.0D-03, -7.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.759551 1 Pb s 66 1.462676 2 Br s 82 0.923793 2 Br px 5 -0.707403 1 Pb s 73 -0.671462 2 Br px 79 -0.638734 2 Br px 39 -0.631187 1 Pb dzz 37 -0.622729 1 Pb dyy 119 0.329533 2 Br fxxx 38 -0.310138 1 Pb dyz Vector 34 Occ=0.000000D+00 E=-7.303931D-02 MO Center= 1.7D+00, -9.3D-04, -3.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.920747 2 Br py 84 -0.894807 2 Br pz 80 -0.639854 2 Br py 81 0.621895 2 Br pz 74 -0.501350 2 Br py 75 0.487375 2 Br pz 17 -0.328800 1 Pb py 18 0.319736 1 Pb pz 125 0.255968 2 Br fyyy 127 0.256378 2 Br fyzz Vector 35 Occ=0.000000D+00 E=-7.288604D-02 MO Center= 1.6D+00, 2.9D-04, -4.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.919200 2 Br pz 83 0.893300 2 Br py 81 -0.582671 2 Br pz 80 -0.566186 2 Br py 36 0.455248 1 Pb dxz 35 0.442685 1 Pb dxy 75 -0.378182 2 Br pz 74 -0.367376 2 Br py 126 0.200827 2 Br fyyz 128 0.201672 2 Br fzzz Vector 36 Occ=0.000000D+00 E=-5.504802D-02 MO Center= -1.7D+00, -6.8D-04, 1.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.674330 1 Pb px 16 -0.892723 1 Pb px 103 -0.675655 2 Br dxx 79 0.606850 2 Br px 6 0.595861 1 Pb s 10 0.252894 1 Pb px 73 0.253163 2 Br px 66 0.239635 2 Br s 122 -0.237918 2 Br fxyy 124 -0.238074 2 Br fxzz Vector 37 Occ=0.000000D+00 E=-4.683961D-02 MO Center= -1.3D+00, 3.6D-04, 4.7D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018622 1 Pb py 21 -0.991200 1 Pb pz 17 -0.821108 1 Pb py 18 0.799004 1 Pb pz 35 -0.621892 1 Pb dxy 36 0.605148 1 Pb dxz 104 0.344052 2 Br dxy 105 -0.334790 2 Br dxz 83 -0.267972 2 Br py 84 0.260754 2 Br pz Vector 38 Occ=0.000000D+00 E=-3.910105D-02 MO Center= -7.4D-01, -1.5D-03, 1.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.793350 1 Pb dxz 35 0.772009 1 Pb dxy 21 -0.680995 1 Pb pz 20 -0.662677 1 Pb py 18 0.508758 1 Pb pz 17 0.495074 1 Pb py 105 -0.413990 2 Br dxz 104 -0.402846 2 Br dxy 81 0.266671 2 Br pz 80 0.259491 2 Br py Vector 39 Occ=0.000000D+00 E=-3.805281D-02 MO Center= -6.9D-01, 1.5D-03, -2.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.925898 1 Pb dyy 39 -0.925783 1 Pb dzz 106 0.236097 2 Br dyy 108 -0.236082 2 Br dzz 31 -0.201019 1 Pb dyy 33 0.201015 1 Pb dzz 25 -0.145016 1 Pb dyy 27 0.145017 1 Pb dzz 38 0.050663 1 Pb dyz 122 -0.035257 2 Br fxyy Vector 40 Occ=0.000000D+00 E=-3.572092D-02 MO Center= -3.8D-01, -8.3D-05, -1.6D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.726853 1 Pb dyz 6 -1.283068 1 Pb s 5 0.831257 1 Pb s 66 -0.692280 2 Br s 39 0.603691 1 Pb dzz 82 0.576798 2 Br px 37 0.556458 1 Pb dyy 107 0.454404 2 Br dyz 32 -0.365960 1 Pb dyz 34 0.344868 1 Pb dxx Vector 41 Occ=0.000000D+00 E=-1.265525D-02 MO Center= 9.0D-01, 3.7D-04, -3.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.800188 1 Pb py 21 0.778650 1 Pb pz 17 0.730410 1 Pb py 18 -0.710751 1 Pb pz 35 -0.653358 1 Pb dxy 36 0.635765 1 Pb dxz 83 0.566657 2 Br py 84 -0.551401 2 Br pz 104 0.504658 2 Br dxy 105 -0.491072 2 Br dxz Vector 42 Occ=0.000000D+00 E=-5.603953D-03 MO Center= 4.0D-01, -1.3D-04, -2.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.014981 1 Pb pz 20 0.987660 1 Pb py 18 -0.838759 1 Pb pz 17 -0.816181 1 Pb py 84 -0.595431 2 Br pz 83 -0.579406 2 Br py 36 0.515112 1 Pb dxz 35 0.501250 1 Pb dxy 105 -0.364971 2 Br dxz 104 -0.355147 2 Br dxy Vector 43 Occ=0.000000D+00 E= 1.904411D-02 MO Center= 2.7D-01, 4.1D-05, -2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364322 1 Pb s 65 -2.166012 2 Br s 37 -1.930692 1 Pb dyy 39 -1.922908 1 Pb dzz 5 -1.834214 1 Pb s 82 -0.799134 2 Br px 16 0.685385 1 Pb px 100 0.484055 2 Br dyy 102 0.484039 2 Br dzz 64 0.463061 2 Br s Vector 44 Occ=0.000000D+00 E= 4.985210D-02 MO Center= 1.7D+00, 7.4D-06, -4.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.792099 2 Br dyy 108 -0.792125 2 Br dzz 37 -0.419812 1 Pb dyy 39 0.419833 1 Pb dzz 94 0.099087 2 Br dyy 96 -0.099090 2 Br dzz 53 0.086431 1 Pb fxyy 55 -0.086430 1 Pb fxzz 88 -0.081644 2 Br dyy 90 0.081644 2 Br dzz Vector 45 Occ=0.000000D+00 E= 5.143033D-02 MO Center= 1.5D+00, -4.4D-06, -4.4D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.532554 2 Br dyz 38 -0.890776 1 Pb dyz 65 0.549461 2 Br s 6 -0.435421 1 Pb s 66 0.321236 2 Br s 106 -0.231960 2 Br dyy 37 0.217160 1 Pb dyy 39 0.192805 1 Pb dzz 95 0.191586 2 Br dyz 108 -0.190052 2 Br dzz Vector 46 Occ=0.000000D+00 E= 8.238649D-02 MO Center= 1.5D+00, -1.6D-05, -3.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173873 1 Pb s 66 2.088429 2 Br s 65 1.883688 2 Br s 103 -1.779150 2 Br dxx 34 -1.572044 1 Pb dxx 5 -1.334366 1 Pb s 16 1.247607 1 Pb px 19 -1.095872 1 Pb px 37 -0.969966 1 Pb dyy 39 -0.967660 1 Pb dzz Vector 47 Occ=0.000000D+00 E= 1.135700D-01 MO Center= 1.1D+00, -6.2D-05, -3.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.687337 1 Pb s 66 5.584708 2 Br s 5 -3.648445 1 Pb s 65 3.293745 2 Br s 37 -2.915244 1 Pb dyy 39 -2.912811 1 Pb dzz 34 -2.700671 1 Pb dxx 106 -2.466790 2 Br dyy 108 -2.468395 2 Br dzz 103 -1.598274 2 Br dxx Vector 48 Occ=0.000000D+00 E= 1.137573D-01 MO Center= 8.5D-01, 5.4D-04, -2.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.405954 1 Pb dxz 35 1.368092 1 Pb dxy 105 1.350935 2 Br dxz 104 1.314562 2 Br dxy 84 -0.473858 2 Br pz 83 -0.461098 2 Br py 21 0.441060 1 Pb pz 20 0.429178 1 Pb py 30 -0.276705 1 Pb dxz 29 -0.269255 1 Pb dxy Vector 49 Occ=0.000000D+00 E= 1.200473D-01 MO Center= 7.6D-01, -4.9D-04, -2.5D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.374987 1 Pb dxy 36 -1.337958 1 Pb dxz 104 1.295467 2 Br dxy 105 -1.260568 2 Br dxz 83 -0.506275 2 Br py 20 0.491865 1 Pb py 84 0.492638 2 Br pz 21 -0.478623 1 Pb pz 74 0.332832 2 Br py 75 -0.323866 2 Br pz Vector 50 Occ=0.000000D+00 E= 1.432830D-01 MO Center= 1.4D+00, 9.3D-05, -5.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.142471 1 Pb s 34 -4.186138 1 Pb dxx 5 -3.801680 1 Pb s 37 -2.587687 1 Pb dyy 39 -2.585867 1 Pb dzz 65 -2.028180 2 Br s 103 1.889633 2 Br dxx 73 1.670256 2 Br px 66 -1.334016 2 Br s 82 -1.190319 2 Br px Vector 51 Occ=0.000000D+00 E= 1.815008D-01 MO Center= 1.9D+00, 2.7D-04, -5.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.880129 2 Br py 81 -2.802335 2 Br pz 74 2.258328 2 Br py 75 -2.197327 2 Br pz 125 -1.576747 2 Br fyyy 127 -1.574698 2 Br fyzz 126 1.531992 2 Br fyyz 128 1.534215 2 Br fzzz 120 -1.514470 2 Br fxxy 121 1.473563 2 Br fxxz Vector 52 Occ=0.000000D+00 E= 1.823734D-01 MO Center= 2.0D+00, -3.1D-04, -5.5D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.912335 2 Br pz 80 2.833688 2 Br py 75 2.304333 2 Br pz 74 2.242107 2 Br py 126 -1.602220 2 Br fyyz 128 -1.599884 2 Br fzzz 125 -1.556615 2 Br fyyy 127 -1.559151 2 Br fyzz 121 -1.538785 2 Br fxxz 120 -1.497231 2 Br fxxy Vector 53 Occ=0.000000D+00 E= 2.723841D-01 MO Center= 2.3D-01, 2.5D-05, -2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.194988 1 Pb s 79 -5.768385 2 Br px 34 -4.828823 1 Pb dxx 5 -4.159326 1 Pb s 37 -2.688460 1 Pb dyy 39 -2.687342 1 Pb dzz 73 -2.681228 2 Br px 103 2.405451 2 Br dxx 119 2.345046 2 Br fxxx 122 2.277002 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 3.174656D-01 MO Center= -1.1D+00, 3.8D-05, 9.8D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.377616 1 Pb pz 17 3.286717 1 Pb py 52 -1.752405 1 Pb fxxz 51 -1.705236 1 Pb fxxy 59 -1.575816 1 Pb fzzz 56 -1.536902 1 Pb fyyy 57 -1.451660 1 Pb fyyz 58 -1.402151 1 Pb fyzz 21 -1.219752 1 Pb pz 20 -1.186935 1 Pb py Vector 55 Occ=0.000000D+00 E= 3.227247D-01 MO Center= -2.5D-01, -9.1D-05, -1.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.177972 1 Pb px 79 3.413625 2 Br px 6 -3.253141 1 Pb s 65 -3.223357 2 Br s 34 2.886453 1 Pb dxx 50 -2.014236 1 Pb fxxx 5 1.939951 1 Pb s 53 -1.164814 1 Pb fxyy 55 -1.167704 1 Pb fxzz 122 -1.041809 2 Br fxyy Vector 56 Occ=0.000000D+00 E= 3.490282D-01 MO Center= -1.1D+00, 4.3D-07, 1.6D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.269552 1 Pb py 18 -3.181601 1 Pb pz 51 -1.688432 1 Pb fxxy 52 1.643011 1 Pb fxxz 58 -1.564098 1 Pb fyzz 57 1.536258 1 Pb fyyz 56 -1.395084 1 Pb fyyy 59 1.352812 1 Pb fzzz 20 -1.109817 1 Pb py 21 1.079965 1 Pb pz Vector 57 Occ=0.000000D+00 E= 4.208933D-01 MO Center= 6.2D-01, 2.8D-04, -3.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.314643 2 Br fxxy 121 -1.279264 2 Br fxxz 51 1.082065 1 Pb fxxy 52 -1.052942 1 Pb fxxz 104 0.952903 2 Br dxy 105 -0.927257 2 Br dxz 74 -0.827276 2 Br py 75 0.805015 2 Br pz 98 -0.778428 2 Br dxy 99 0.757481 2 Br dxz Vector 58 Occ=0.000000D+00 E= 4.292622D-01 MO Center= 8.8D-01, -3.3D-04, -3.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.303278 2 Br fxxz 120 1.268223 2 Br fxxy 105 1.078559 2 Br dxz 104 1.049553 2 Br dxy 52 0.982836 1 Pb fxxz 99 -0.961852 2 Br dxz 51 0.956407 1 Pb fxxy 98 -0.935980 2 Br dxy 75 -0.822800 2 Br pz 74 -0.800666 2 Br py Vector 59 Occ=0.000000D+00 E= 4.386708D-01 MO Center= 1.3D-01, 1.5D-05, -1.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.853772 1 Pb px 54 2.541372 1 Pb fxyz 79 1.593384 2 Br px 103 -1.275088 2 Br dxx 53 -1.115662 1 Pb fxyy 65 -1.094016 2 Br s 55 -1.046257 1 Pb fxzz 34 0.950533 1 Pb dxx 101 -0.910482 2 Br dyz 123 -0.835299 2 Br fxyz Vector 60 Occ=0.000000D+00 E= 4.437100D-01 MO Center= 1.2D-02, -3.1D-05, -1.8D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.426665 1 Pb fxyy 55 -1.426699 1 Pb fxzz 100 -0.603047 2 Br dyy 102 0.603050 2 Br dzz 122 -0.481660 2 Br fxyy 124 0.481644 2 Br fxzz 106 0.396002 2 Br dyy 108 -0.395987 2 Br dzz 43 0.217641 1 Pb fxyy 45 -0.217646 1 Pb fxzz Vector 61 Occ=0.000000D+00 E= 4.546793D-01 MO Center= 8.7D-01, -8.0D-07, -2.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.004617 1 Pb px 6 3.090745 1 Pb s 79 2.042426 2 Br px 103 -1.839629 2 Br dxx 55 -1.537347 1 Pb fxzz 53 -1.503115 1 Pb fxyy 65 -1.348769 2 Br s 5 -1.268899 1 Pb s 54 -1.254750 1 Pb fxyz 97 1.256912 2 Br dxx Vector 62 Occ=0.000000D+00 E= 4.730656D-01 MO Center= -8.1D-01, 1.0D-04, -3.9D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.475727 1 Pb fyyz 58 -1.350988 1 Pb fyzz 59 -0.586254 1 Pb fzzz 56 0.547347 1 Pb fyyy 98 0.468432 2 Br dxy 99 -0.455549 2 Br dxz 104 -0.414910 2 Br dxy 105 0.403499 2 Br dxz 47 0.227007 1 Pb fyyz 48 -0.207287 1 Pb fyzz Vector 63 Occ=0.000000D+00 E= 4.731587D-01 MO Center= -8.9D-01, 9.2D-05, -2.5D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.630835 1 Pb fyzz 57 1.507954 1 Pb fyyz 56 -0.463114 1 Pb fyyy 59 -0.419852 1 Pb fzzz 99 0.378570 2 Br dxz 98 0.368055 2 Br dxy 105 -0.331575 2 Br dxz 104 -0.322362 2 Br dxy 48 0.260796 1 Pb fyzz 47 0.241627 1 Pb fyyz Vector 64 Occ=0.000000D+00 E= 4.796837D-01 MO Center= 1.4D+00, -1.1D-04, -4.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.984953 2 Br dyy 102 -0.984932 2 Br dzz 53 0.885616 1 Pb fxyy 55 -0.885754 1 Pb fxzz 106 -0.824718 2 Br dyy 108 0.824820 2 Br dzz 122 -0.493264 2 Br fxyy 124 0.493278 2 Br fxzz 43 0.137836 1 Pb fxyy 45 -0.137859 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 4.802385D-01 MO Center= 1.4D+00, -8.3D-05, -4.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.931858 2 Br dyz 54 1.793343 1 Pb fxyz 107 -1.621117 2 Br dyz 123 -0.998298 2 Br fxyz 6 -0.552498 1 Pb s 16 -0.461744 1 Pb px 65 0.300697 2 Br s 44 0.277872 1 Pb fxyz 89 -0.263974 2 Br dyz 97 -0.258352 2 Br dxx Vector 66 Occ=0.000000D+00 E= 4.880079D-01 MO Center= 1.3D+00, 5.9D-05, -4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.446850 2 Br dxy 99 -1.407855 2 Br dxz 104 -1.191150 2 Br dxy 105 1.159041 2 Br dxz 56 -0.487988 1 Pb fyyy 59 0.488945 1 Pb fzzz 74 -0.456988 2 Br py 51 0.453084 1 Pb fxxy 75 0.444672 2 Br pz 52 -0.440860 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 4.938487D-01 MO Center= 1.2D+00, -2.1D-05, -3.8D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.365062 2 Br dxz 98 1.328286 2 Br dxy 105 -1.106114 2 Br dxz 104 -1.076321 2 Br dxy 58 -0.706565 1 Pb fyzz 57 -0.692427 1 Pb fyyz 121 0.608327 2 Br fxxz 120 0.591945 2 Br fxxy 52 0.571595 1 Pb fxxz 51 0.556199 1 Pb fxxy Vector 68 Occ=0.000000D+00 E= 5.963943D-01 MO Center= 1.3D+00, -1.1D-05, -3.6D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.458590 2 Br s 73 3.955718 2 Br px 6 2.798816 1 Pb s 97 -2.640615 2 Br dxx 119 -2.358659 2 Br fxxx 70 2.076057 2 Br px 64 -2.038077 2 Br s 66 2.021810 2 Br s 79 1.834955 2 Br px 106 -1.772816 2 Br dyy DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pb -2.001463 0.000000 0.000000 0.000002 0.000001 -0.000008 2 Br 3.955174 0.000000 -0.010000 -0.000002 -0.000001 0.000008 finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 1 0.0105 0.0000 0.0000 -0.0105 -0.0000 -0.0000 2 0.0000 -0.0009 0.0000 0.0000 0.0009 -0.0000 3 0.0000 0.0000 -0.0009 0.0000 -0.0000 0.0009 4 -0.0105 0.0000 0.0000 0.0105 0.0000 0.0000 5 -0.0000 0.0009 -0.0000 0.0000 -0.0009 0.0000 6 -0.0000 -0.0000 0.0009 0.0000 0.0000 -0.0009 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] triangle hessian written to /people/bylaska/Work/SNWC/tifany-157284-perm/dft-m06-2x-157284.hess derivative dipole written to /people/bylaska/Work/SNWC/tifany-157284-perm/dft-m06-2x-157284.fd_ddipole Deleting state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-157284-perm/dft-m06-2x-157284.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- Pb 1 -2.0014629D+00 0.0000000D+00 0.0000000D+00 2.0797660D+02 Br 2 3.9551739D+00 0.0000000D+00 0.0000000D+00 7.9916500D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 5.07227D-02 2 4.85213D-06 -4.26474D-03 3 4.93487D-06 1.63605D-04 -4.26476D-03 4 -8.18258D-02 3.52113D-06 3.62563D-06 1.32002D-01 5 -1.91804D-05 6.87989D-03 -2.64407D-04 1.26308D-05 -1.10987D-02 6 -1.95506D-05 -2.63448D-04 6.87992D-03 1.28451D-05 4.25769D-04 -1.10987D-02 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -20.53 -19.76 -0.01 0.00 0.05 69.49 1 -0.00000 -0.00007 0.00070 0.00034 0.05893 -0.03653 2 -0.02583 0.02584 0.04577 0.03713 -0.00073 0.00000 3 0.02584 0.02583 0.03713 -0.04577 -0.00015 0.00000 4 -0.00000 -0.00005 0.00069 0.00034 0.05893 0.09508 5 0.06723 -0.06723 0.04576 0.03713 -0.00083 0.00001 6 -0.06723 -0.06723 0.03713 -0.04577 -0.00025 0.00001 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -20.532 || 0.000 0.000 0.000 2 -19.759 || 0.000 0.000 0.000 3 -0.006 || 0.000 0.000 0.000 4 0.001 || 0.000 0.000 0.000 5 0.052 || 0.000 0.000 0.000 6 69.487 || 0.000 0.000 0.000 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -20.532 || 0.000000 0.000 0.000 NaN 2 -19.759 || 0.000000 0.000 0.000 NaN 3 -0.006 || 0.000000 0.000 0.000 NaN 4 0.001 || 0.000000 0.000 0.000 NaN 5 0.052 || 0.000000 0.000 0.000 NaN 6 69.487 || 0.000000 0.000 0.000 NaN ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 1 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:1.8374D-40 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 5.07226D-02 2 0.00000D+00 0.00000D+00 3 -5.09091D-22 0.00000D+00 0.00000D+00 4 -8.18258D-02 8.21268D-22 4.10634D-22 1.32002D-01 5 8.21268D-22 0.00000D+00 -5.25611D-20 -3.97462D-21 0.00000D+00 6 1.64254D-21 -5.25611D-20 0.00000D+00 -3.97462D-21 0.00000D+00 0.00000D+00 center of mass -------------- x = -0.34795484 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2048.433726354719 0.000000000000 0.000000000000 0.000000000000 2048.433726354719 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.029388 cm-1 ( 0.042282 K) C= 0.029388 cm-1 ( 0.042282 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Linear Molecule Zero-Point correction to Energy = 0.099 kcal/mol ( 0.000158 au) Thermal correction to Energy = 2.078 kcal/mol ( 0.003312 au) Thermal correction to Enthalpy = 2.671 kcal/mol ( 0.004256 au) Total Entropy = 66.604 cal/mol-K - Translational = 42.851 cal/mol-K (mol. weight = 287.8931) - Rotational = 19.587 cal/mol-K (symmetry # = 1) - Vibrational = 4.166 cal/mol-K Cv (constant volume heat capacity) = 6.934 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 1.986 cal/mol-K - Vibrational = 1.968 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 0.00 0.00 0.00 69.49 1 0.00000 0.00000 0.05894 0.00000 0.00000 -0.03653 2 0.00000 0.04903 0.00000 0.04903 0.00000 0.00000 3 0.04903 0.00000 0.00000 0.00000 0.04903 0.00000 4 0.00000 0.00000 0.05894 0.00000 0.00000 0.09508 5 0.07910 0.00000 0.00000 0.00000 -0.07910 0.00000 6 0.00000 0.07910 0.00000 -0.07910 0.00000 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.000 0.000 0.000 2 -0.000 || 0.000 0.000 0.000 3 0.000 || 0.000 0.000 0.000 4 0.000 || 0.000 0.000 0.000 5 0.000 || 0.000 0.000 0.000 6 69.487 || 0.000 0.000 0.000 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000000 0.000 0.000 NaN 2 -0.000 || 0.000000 0.000 0.000 NaN 3 0.000 || 0.000000 0.000 0.000 NaN 4 0.000 || 0.000000 0.000 0.000 NaN 5 0.000 || 0.000000 0.000 0.000 NaN 6 69.487 || 0.000000 0.000 0.000 NaN ---------------------------------------------------------------------------- vib:animation F Task times cpu: 244.0s wall: 266.7s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Br aug-cc-pVTZ 19 69 7s6p4d2f Pb Def2-TZVP 16 59 6s5p3d2f solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 22.000 2.223 2 35.000 2.160 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.00146292 0.00000000 0.00000000 2.223 2 3.95517390 0.00000000 0.00000000 2.160 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 112, 0 ) 0 2 ( 112, 0 ) 0 number of -cosmo- surface points = 224 molecular surface = 105.530 angstrom**2 molecular volume = 77.122 angstrom**3 G(cav/disp) = 1.388 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 56 Alpha electrons : 29 Beta electrons : 27 Charge : 1 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 128 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Pb 1.80 123 13.0 590 Br 1.15 112 13.0 590 Grid pruning is: on Number of quadrature shells: 235 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 22.000 2.223 2 35.000 2.160 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.00146292 0.00000000 0.00000000 2.223 2 3.95517390 0.00000000 0.00000000 2.160 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 112, 0 ) 0 2 ( 112, 0 ) 0 number of -cosmo- surface points = 224 molecular surface = 105.530 angstrom**2 molecular volume = 77.122 angstrom**3 G(cav/disp) = 1.388 kcal/mol ...... end of -cosmo- initialization ...... Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=Br1Pb1 charge=1 mult=3 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-08 ---------------------------------------------- COSMO gas phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.6756334694 1.96D-04 8.88D-05 604.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -2766.7885327581 8.61D-02 2.88D-02 607.4 2 -2766.7916308131 2.32D-02 7.70D-03 613.4 3 -2766.7917997495 6.03D-03 1.99D-03 622.5 4 -2766.7918032739 1.64D-03 5.08D-04 633.7 5 -2766.7918026210 4.55D-04 1.35D-04 642.7 Total DFT energy = -2766.791802620980 One electron energy = -4153.436982012076 Coulomb energy = 1374.613309991683 Exchange-Corr. energy = -107.036718038133 Nuclear repulsion energy = 129.267575383197 COSMO energy = -10.198987945652 Numeric. integr. density = 55.999999782746 Total iterative time = 40.0s COSMO solvation results ----------------------- gas phase energy = -2766.675633469395 sol phase energy = -2766.791802620980 (electrostatic) solvation energy = 0.116169151585 ( 72.90 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-4.854781D+02 MO Center= 2.1D+00, -4.3D-12, -4.4D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001034 2 Br s 62 0.025636 2 Br s Vector 2 Occ=1.000000D+00 E=-6.343313D+01 MO Center= 2.1D+00, -5.2D-09, -5.4D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949730 2 Br s 62 -0.097368 2 Br s 65 -0.050633 2 Br s 85 0.049180 2 Br dxx 88 0.049065 2 Br dyy 90 0.049065 2 Br dzz 63 -0.047558 2 Br s 64 -0.031444 2 Br s 91 0.025934 2 Br dxx 94 0.025968 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.726130D+01 MO Center= 2.1D+00, 4.3D-10, 4.4D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000511 2 Br px Vector 4 Occ=1.000000D+00 E=-5.725408D+01 MO Center= 2.1D+00, 4.3D-09, 4.5D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717495 2 Br pz 68 0.697142 2 Br py Vector 5 Occ=1.000000D+00 E=-5.725407D+01 MO Center= 2.1D+00, -1.5D-10, -1.6D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717495 2 Br py 69 -0.697142 2 Br pz Vector 6 Occ=1.000000D+00 E=-9.089612D+00 MO Center= 2.1D+00, -8.9D-08, -9.1D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.941075 2 Br s 64 0.063800 2 Br s Vector 7 Occ=1.000000D+00 E=-6.922175D+00 MO Center= 2.1D+00, -2.3D-08, -2.4D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.025354 2 Br px 73 0.095969 2 Br px 112 -0.036216 2 Br fxyy 114 -0.036217 2 Br fxzz 109 -0.033755 2 Br fxxx 119 -0.026933 2 Br fxxx 76 0.026071 2 Br px Vector 8 Occ=1.000000D+00 E=-6.900597D+00 MO Center= 2.1D+00, -2.9D-08, -3.0D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727556 2 Br py 72 -0.706985 2 Br pz 74 0.053132 2 Br py 75 -0.051630 2 Br pz Vector 9 Occ=1.000000D+00 E=-6.900542D+00 MO Center= 2.1D+00, 4.4D-08, 4.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727652 2 Br pz 71 0.707078 2 Br py 75 0.053300 2 Br pz 74 0.051793 2 Br py Vector 10 Occ=1.000000D+00 E=-5.762209D+00 MO Center= -1.1D+00, -1.9D-08, -2.0D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.003814 1 Pb s 2 0.962137 1 Pb s 4 -0.409717 1 Pb s 1 -0.295730 1 Pb s 6 -0.180596 1 Pb s 5 -0.048223 1 Pb s 37 0.043719 1 Pb dyy 39 0.043732 1 Pb dzz 34 0.042584 1 Pb dxx 28 0.040758 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.562926D+00 MO Center= -1.1D+00, -1.5D-08, -1.5D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.118410 1 Pb px 7 -0.280813 1 Pb px 13 0.033293 1 Pb px Vector 12 Occ=1.000000D+00 E=-3.562207D+00 MO Center= -1.1D+00, -2.2D-08, -2.2D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.802362 1 Pb py 12 -0.779748 1 Pb pz 8 -0.201402 1 Pb py 9 0.195725 1 Pb pz Vector 13 Occ=1.000000D+00 E=-3.551407D+00 MO Center= -1.1D+00, -2.0D-08, -2.1D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.803115 1 Pb pz 11 0.780479 1 Pb py 9 -0.201792 1 Pb pz 8 -0.196105 1 Pb py 15 0.030371 1 Pb pz 14 0.029516 1 Pb py Vector 14 Occ=1.000000D+00 E=-2.951383D+00 MO Center= 2.1D+00, 1.2D-09, 1.2D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.969115 2 Br dxx 88 -0.484618 2 Br dyy 90 -0.484486 2 Br dzz 91 0.077988 2 Br dxx 94 -0.039923 2 Br dyy 96 -0.039914 2 Br dzz Vector 15 Occ=1.000000D+00 E=-2.945933D+00 MO Center= 2.1D+00, -6.2D-09, -6.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.204473 2 Br dxy 87 -1.170227 2 Br dxz 92 0.096071 2 Br dxy 93 -0.093339 2 Br dxz Vector 16 Occ=1.000000D+00 E=-2.945841D+00 MO Center= 2.1D+00, 1.8D-08, 1.8D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.204467 2 Br dxz 86 1.170221 2 Br dxy 93 0.096095 2 Br dxz 92 0.093362 2 Br dxy Vector 17 Occ=1.000000D+00 E=-2.929597D+00 MO Center= 2.1D+00, 2.1D-08, 2.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840465 2 Br dyy 90 -0.840517 2 Br dzz 94 0.064580 2 Br dyy 96 -0.064585 2 Br dzz Vector 18 Occ=1.000000D+00 E=-2.929596D+00 MO Center= 2.1D+00, 2.0D-08, 2.1D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.680976 2 Br dyz 95 0.129163 2 Br dyz Vector 19 Occ=1.000000D+00 E=-1.009381D+00 MO Center= -1.0D+00, 3.4D-08, 3.5D-08, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.825814 1 Pb dxx 26 0.655025 1 Pb dyz 25 -0.422422 1 Pb dyy 27 -0.404054 1 Pb dzz 28 0.133727 1 Pb dxx 32 0.103624 1 Pb dyz 31 -0.071973 1 Pb dyy 33 -0.069075 1 Pb dzz 6 0.042167 1 Pb s 63 0.039501 2 Br s Vector 20 Occ=1.000000D+00 E=-1.008445D+00 MO Center= -1.1D+00, 1.1D-09, 1.1D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.131908 1 Pb dxy 24 -1.100366 1 Pb dxz 29 0.183594 1 Pb dxy 30 -0.178483 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-1.002107D+00 MO Center= -1.1D+00, 9.3D-08, 9.5D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.122483 1 Pb dxz 23 1.091211 1 Pb dxy 30 0.196633 1 Pb dxz 29 0.191150 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-1.000885D+00 MO Center= -1.1D+00, -1.2D-08, -1.2D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.783746 1 Pb dyy 27 -0.783346 1 Pb dzz 31 0.135109 1 Pb dyy 33 -0.135035 1 Pb dzz 26 0.045401 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-9.992282D-01 MO Center= -1.1D+00, -4.4D-08, -4.5D-08, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.424715 1 Pb dyz 22 -0.362545 1 Pb dxx 32 0.247594 1 Pb dyz 27 0.215791 1 Pb dzz 25 0.174231 1 Pb dyy 6 -0.078616 1 Pb s 28 -0.059267 1 Pb dxx 5 0.047924 1 Pb s 33 0.045548 1 Pb dzz 4 -0.042415 1 Pb s Vector 24 Occ=1.000000D+00 E=-9.084080D-01 MO Center= 2.0D+00, -5.9D-07, -6.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.587902 2 Br s 64 0.357826 2 Br s 6 0.120703 1 Pb s 97 0.101101 2 Br dxx 100 0.074917 2 Br dyy 102 0.074909 2 Br dzz 22 -0.071726 1 Pb dxx 91 0.047207 2 Br dxx 62 -0.044445 2 Br s 25 0.037742 1 Pb dyy Vector 25 Occ=1.000000D+00 E=-5.918807D-01 MO Center= -8.3D-01, 3.1D-07, 3.2D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.860711 1 Pb s 3 -0.680681 1 Pb s 5 0.663688 1 Pb s 2 0.436687 1 Pb s 4 -0.322778 1 Pb s 34 -0.127653 1 Pb dxx 37 -0.124543 1 Pb dyy 39 -0.123530 1 Pb dzz 1 -0.120376 1 Pb s 76 -0.079805 2 Br px Vector 26 Occ=1.000000D+00 E=-4.508005D-01 MO Center= 1.7D+00, -5.8D-06, -6.0D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.457884 2 Br px 76 0.338318 2 Br px 5 0.290186 1 Pb s 3 -0.201729 1 Pb s 79 0.193123 2 Br px 2 0.129402 1 Pb s 6 0.107376 1 Pb s 4 -0.099719 1 Pb s 119 0.077034 2 Br fxxx 10 0.073097 1 Pb px Vector 27 Occ=1.000000D+00 E=-4.084382D-01 MO Center= 2.1D+00, 6.0D-06, 6.2D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.309623 2 Br pz 74 0.300773 2 Br py 78 0.252096 2 Br pz 77 0.244897 2 Br py 81 0.168678 2 Br pz 80 0.163859 2 Br py 72 -0.067357 2 Br pz 71 -0.065436 2 Br py 121 0.065165 2 Br fxxz 120 0.063307 2 Br fxxy Vector 28 Occ=1.000000D+00 E=-4.075321D-01 MO Center= 2.1D+00, -1.7D-07, -1.8D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.314046 2 Br py 75 -0.305081 2 Br pz 77 0.251095 2 Br py 78 -0.243921 2 Br pz 80 0.171254 2 Br py 81 -0.166362 2 Br pz 71 -0.065279 2 Br py 120 0.065450 2 Br fxxy 72 0.063411 2 Br pz 121 -0.063577 2 Br fxxz Vector 29 Occ=1.000000D+00 E=-2.336877D-01 MO Center= -1.0D+00, 1.8D-07, 1.9D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.394564 1 Pb pz 17 0.383297 1 Pb py 12 -0.329995 1 Pb pz 11 -0.320596 1 Pb py 15 0.233080 1 Pb pz 14 0.226462 1 Pb py 21 0.142761 1 Pb pz 20 0.138667 1 Pb py 75 -0.074679 2 Br pz 74 -0.072549 2 Br py Vector 30 Occ=0.000000D+00 E=-7.749710D-02 MO Center= -9.9D-01, -2.9D-07, -3.0D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.290544 1 Pb py 12 -0.282244 1 Pb pz 20 -0.283521 1 Pb py 21 0.275437 1 Pb pz 17 -0.236850 1 Pb py 18 0.230144 1 Pb pz 14 -0.169615 1 Pb py 15 0.164754 1 Pb pz 51 -0.102788 1 Pb fxxy 52 0.099816 1 Pb fxxz Vector 31 Occ=0.000000D+00 E=-6.215308D-02 MO Center= -9.8D-01, 4.1D-06, 4.2D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.477460 1 Pb px 10 -0.410780 1 Pb px 16 0.398779 1 Pb px 73 0.244847 2 Br px 13 0.240680 1 Pb px 79 0.151718 2 Br px 64 -0.146224 2 Br s 5 0.129693 1 Pb s 55 0.128944 1 Pb fxzz 53 0.127960 1 Pb fxyy Vector 32 Occ=0.000000D+00 E= 2.393505D-02 MO Center= 2.8D+00, -2.8D-05, -2.8D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.727845 2 Br s 6 1.650193 1 Pb s 65 1.025474 2 Br s 103 -0.966084 2 Br dxx 106 -0.946244 2 Br dyy 108 -0.946490 2 Br dzz 5 -0.896166 1 Pb s 64 -0.737311 2 Br s 97 -0.601954 2 Br dxx 100 -0.566834 2 Br dyy Vector 33 Occ=0.000000D+00 E= 4.706144D-02 MO Center= 2.5D+00, 9.1D-08, 5.7D-07, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.138273 2 Br py 84 -1.107703 2 Br pz 80 -0.888305 2 Br py 81 0.864467 2 Br pz 74 -0.777907 2 Br py 75 0.757087 2 Br pz 125 0.414568 2 Br fyyy 127 0.414767 2 Br fyzz 120 0.411640 2 Br fxxy 126 -0.403675 2 Br fyyz Vector 34 Occ=0.000000D+00 E= 4.726260D-02 MO Center= 9.5D-01, 3.7D-05, 3.7D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.350231 1 Pb s 5 -2.370930 1 Pb s 66 2.035549 2 Br s 82 -1.764587 2 Br px 34 -1.540572 1 Pb dxx 37 -1.376368 1 Pb dyy 39 -1.375011 1 Pb dzz 19 -1.026350 1 Pb px 73 0.716711 2 Br px 79 0.708440 2 Br px Vector 35 Occ=0.000000D+00 E= 4.884134D-02 MO Center= 2.5D+00, -1.8D-05, -1.9D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.153970 2 Br pz 83 1.122946 2 Br py 81 -0.906798 2 Br pz 80 -0.882400 2 Br py 75 -0.830956 2 Br pz 74 -0.808547 2 Br py 121 0.432997 2 Br fxxz 126 0.434343 2 Br fyyz 128 0.434333 2 Br fzzz 120 0.421332 2 Br fxxy Vector 36 Occ=0.000000D+00 E= 9.753085D-02 MO Center= -1.5D+00, -2.3D-07, -4.1D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.922017 1 Pb px 6 1.894295 1 Pb s 16 1.489053 1 Pb px 79 -0.960048 2 Br px 5 -0.895116 1 Pb s 34 -0.749176 1 Pb dxx 103 0.659224 2 Br dxx 65 -0.582976 2 Br s 73 -0.501838 2 Br px 37 -0.494959 1 Pb dyy Vector 37 Occ=0.000000D+00 E= 1.141762D-01 MO Center= -1.4D+00, -1.4D-07, 1.5D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.537445 1 Pb py 18 -1.494198 1 Pb pz 20 -1.439138 1 Pb py 21 1.398750 1 Pb pz 56 -0.408760 1 Pb fyyy 58 -0.407694 1 Pb fyzz 57 0.396138 1 Pb fyyz 59 0.397258 1 Pb fzzz 83 0.395740 2 Br py 51 -0.390324 1 Pb fxxy Vector 38 Occ=0.000000D+00 E= 1.294050D-01 MO Center= -1.5D+00, -2.1D-06, -2.2D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.417771 1 Pb pz 21 -1.416581 1 Pb pz 17 1.378206 1 Pb py 20 -1.376924 1 Pb py 57 -0.402591 1 Pb fyyz 59 -0.399189 1 Pb fzzz 58 -0.391678 1 Pb fyzz 56 -0.387973 1 Pb fyyy 52 -0.381880 1 Pb fxxz 51 -0.371245 1 Pb fxxy Vector 39 Occ=0.000000D+00 E= 1.603817D-01 MO Center= 9.9D-01, 2.6D-05, 2.7D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.810110 2 Br dxz 104 0.786191 2 Br dxy 36 -0.562631 1 Pb dxz 35 -0.545971 1 Pb dxy 18 0.276829 1 Pb pz 17 0.268585 1 Pb py 24 0.205463 1 Pb dxz 23 0.199400 1 Pb dxy 21 -0.131950 1 Pb pz 20 -0.128017 1 Pb py Vector 40 Occ=0.000000D+00 E= 1.675412D-01 MO Center= 1.1D+00, 2.0D-05, 2.1D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.859130 2 Br dxy 105 -0.833725 2 Br dxz 35 -0.488543 1 Pb dxy 36 0.474130 1 Pb dxz 17 0.321389 1 Pb py 18 -0.312002 1 Pb pz 23 0.188120 1 Pb dxy 24 -0.182552 1 Pb dxz 92 0.125806 2 Br dxy 93 -0.122087 2 Br dxz Vector 41 Occ=0.000000D+00 E= 1.711763D-01 MO Center= 1.4D+00, -1.3D-05, -1.3D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.413416 2 Br dyz 38 0.777122 1 Pb dyz 6 -0.513906 1 Pb s 65 0.274652 2 Br s 39 0.255327 1 Pb dzz 37 0.233631 1 Pb dyy 5 0.206410 1 Pb s 26 -0.187812 1 Pb dyz 95 0.183271 2 Br dyz 89 -0.144498 2 Br dyz Vector 42 Occ=0.000000D+00 E= 1.726230D-01 MO Center= 1.5D+00, -2.0D-05, -2.0D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.721963 2 Br dyy 108 -0.721764 2 Br dzz 37 0.362624 1 Pb dyy 39 -0.363823 1 Pb dzz 25 -0.093105 1 Pb dyy 27 0.093137 1 Pb dzz 94 0.093480 2 Br dyy 96 -0.093449 2 Br dzz 88 -0.074068 2 Br dyy 90 0.074062 2 Br dzz Vector 43 Occ=0.000000D+00 E= 2.171631D-01 MO Center= 7.5D-01, 1.0D-05, 1.1D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.641278 2 Br s 66 2.450612 2 Br s 6 -2.153856 1 Pb s 108 -1.705883 2 Br dzz 106 -1.693399 2 Br dyy 64 -1.156536 2 Br s 100 -1.128287 2 Br dyy 102 -1.128670 2 Br dzz 97 -1.110894 2 Br dxx 39 0.971894 1 Pb dzz Vector 44 Occ=0.000000D+00 E= 2.388096D-01 MO Center= 7.7D-02, 2.2D-06, 2.4D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.545762 2 Br s 65 2.187397 2 Br s 6 2.091899 1 Pb s 38 -1.552823 1 Pb dyz 106 -1.292975 2 Br dyy 108 -1.287448 2 Br dzz 5 -0.920230 1 Pb s 64 -0.816426 2 Br s 103 -0.805824 2 Br dxx 100 -0.788320 2 Br dyy Vector 45 Occ=0.000000D+00 E= 2.402182D-01 MO Center= -4.2D-01, 1.2D-06, 1.1D-06, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.896014 1 Pb dzz 37 0.861155 1 Pb dyy 106 -0.442063 2 Br dyy 108 0.387743 2 Br dzz 27 0.196781 1 Pb dzz 25 -0.195710 1 Pb dyy 31 -0.101808 1 Pb dyy 33 0.095504 1 Pb dzz 94 -0.056041 2 Br dyy 66 0.054254 2 Br s Vector 46 Occ=0.000000D+00 E= 2.525788D-01 MO Center= 2.2D+00, 1.4D-05, 1.4D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.700002 1 Pb s 65 2.972177 2 Br s 66 2.233689 2 Br s 103 -1.939810 2 Br dxx 73 -1.647377 2 Br px 79 -1.440806 2 Br px 34 -1.185725 1 Pb dxx 16 1.161317 1 Pb px 5 -1.125669 1 Pb s 97 -1.061558 2 Br dxx Vector 47 Occ=0.000000D+00 E= 2.706915D-01 MO Center= -9.4D-02, 9.8D-06, 1.0D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.702954 1 Pb s 5 -4.247261 1 Pb s 66 3.983261 2 Br s 37 -3.680065 1 Pb dyy 39 -3.660582 1 Pb dzz 34 -2.655797 1 Pb dxx 65 1.775635 2 Br s 106 -1.589257 2 Br dyy 108 -1.594964 2 Br dzz 103 -1.281070 2 Br dxx Vector 48 Occ=0.000000D+00 E= 2.957241D-01 MO Center= 1.6D+00, -5.3D-06, -5.5D-06, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.903781 2 Br pz 80 1.846880 2 Br py 75 1.705302 2 Br pz 74 1.654278 2 Br py 121 -1.131046 2 Br fxxz 126 -1.109372 2 Br fyyz 128 -1.109797 2 Br fzzz 120 -1.097218 2 Br fxxy 125 -1.076630 2 Br fyyy 127 -1.076148 2 Br fyzz Vector 49 Occ=0.000000D+00 E= 3.012693D-01 MO Center= 1.8D+00, 3.8D-06, 3.9D-06, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.137493 2 Br py 81 -2.073494 2 Br pz 74 1.890782 2 Br py 75 -1.834231 2 Br pz 120 -1.248060 2 Br fxxy 125 -1.238762 2 Br fyyy 127 -1.239919 2 Br fyzz 121 1.210714 2 Br fxxz 126 1.202901 2 Br fyyz 128 1.201659 2 Br fzzz Vector 50 Occ=0.000000D+00 E= 3.197582D-01 MO Center= 5.9D-01, -2.6D-05, -2.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.737897 1 Pb s 34 -3.505591 1 Pb dxx 5 -3.282672 1 Pb s 37 -2.308171 1 Pb dyy 39 -2.307924 1 Pb dzz 79 2.294465 2 Br px 73 2.258193 2 Br px 65 -1.813742 2 Br s 119 -1.627275 2 Br fxxx 122 -1.427140 2 Br fxyy Vector 51 Occ=0.000000D+00 E= 3.398560D-01 MO Center= 4.5D-01, -8.4D-06, -8.6D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.226717 2 Br pz 80 2.154207 2 Br py 75 1.762664 2 Br pz 74 1.705136 2 Br py 36 -1.227443 1 Pb dxz 121 -1.215013 2 Br fxxz 126 -1.212079 2 Br fyyz 128 -1.211638 2 Br fzzz 35 -1.186842 1 Pb dxy 120 -1.175401 2 Br fxxy Vector 52 Occ=0.000000D+00 E= 3.429749D-01 MO Center= 1.7D-01, -6.3D-06, -6.5D-06, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.030793 2 Br py 81 -1.963781 2 Br pz 74 1.632187 2 Br py 75 -1.578459 2 Br pz 35 -1.351648 1 Pb dxy 36 1.307696 1 Pb dxz 120 -1.122167 2 Br fxxy 125 -1.109187 2 Br fyyy 127 -1.108334 2 Br fyzz 121 1.085187 2 Br fxxz Vector 53 Occ=0.000000D+00 E= 4.595912D-01 MO Center= -1.7D-01, -5.0D-06, -5.2D-06, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.671860 1 Pb s 34 -5.886237 1 Pb dxx 79 -5.441790 2 Br px 5 -5.015181 1 Pb s 37 -3.338439 1 Pb dyy 39 -3.338324 1 Pb dzz 103 2.864519 2 Br dxx 73 -1.898340 2 Br px 122 1.874277 2 Br fxyy 124 1.873914 2 Br fxzz Vector 54 Occ=0.000000D+00 E= 5.309456D-01 MO Center= 2.0D-01, -1.6D-06, -1.7D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.958410 1 Pb px 65 -2.582421 2 Br s 6 -2.223721 1 Pb s 79 1.925795 2 Br px 34 1.854570 1 Pb dxx 50 -1.540824 1 Pb fxxx 5 1.377728 1 Pb s 100 0.819974 2 Br dyy 102 0.818329 2 Br dzz 122 -0.749127 2 Br fxyy Vector 55 Occ=0.000000D+00 E= 5.620316D-01 MO Center= -9.9D-01, 3.7D-06, 3.8D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.108142 1 Pb pz 17 3.013167 1 Pb py 52 -1.516790 1 Pb fxxz 51 -1.470342 1 Pb fxxy 59 -1.307296 1 Pb fzzz 57 -1.293009 1 Pb fyyz 56 -1.267605 1 Pb fyyy 58 -1.252211 1 Pb fyzz 21 -0.953883 1 Pb pz 20 -0.924794 1 Pb py Vector 56 Occ=0.000000D+00 E= 5.767485D-01 MO Center= -8.7D-01, 1.7D-06, 1.7D-06, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.058945 1 Pb py 18 -2.965519 1 Pb pz 51 -1.495851 1 Pb fxxy 52 1.450254 1 Pb fxxz 58 -1.411660 1 Pb fyzz 57 1.376688 1 Pb fyyz 56 -1.329137 1 Pb fyyy 59 1.286004 1 Pb fzzz 20 -0.879791 1 Pb py 21 0.852859 1 Pb pz Vector 57 Occ=0.000000D+00 E= 5.978746D-01 MO Center= 1.2D+00, 3.9D-06, 4.0D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.254097 2 Br dxy 105 -1.219734 2 Br dxz 98 -1.175904 2 Br dxy 99 1.143634 2 Br dxz 51 1.121670 1 Pb fxxy 52 -1.090494 1 Pb fxxz 120 1.074081 2 Br fxxy 121 -1.044561 2 Br fxxz 74 -0.500559 2 Br py 75 0.486719 2 Br pz Vector 58 Occ=0.000000D+00 E= 6.020719D-01 MO Center= 1.4D+00, 3.6D-06, 3.7D-06, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -1.355204 2 Br dxz 104 -1.317856 2 Br dxy 99 1.271115 2 Br dxz 98 1.236126 2 Br dxy 121 -0.985935 2 Br fxxz 120 -0.958859 2 Br fxxy 52 -0.919954 1 Pb fxxz 51 -0.895028 1 Pb fxxy 75 0.327566 2 Br pz 74 0.318659 2 Br py Vector 59 Occ=0.000000D+00 E= 6.077446D-01 MO Center= 1.7D+00, -5.2D-06, -5.4D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.127909 2 Br dyz 107 -1.613718 2 Br dyz 54 -1.207449 1 Pb fxyz 16 -0.390623 1 Pb px 123 0.311739 2 Br fxyz 89 -0.309822 2 Br dyz 103 0.246397 2 Br dxx 6 -0.243859 1 Pb s 44 -0.190711 1 Pb fxyz 38 0.172989 1 Pb dyz Vector 60 Occ=0.000000D+00 E= 6.088042D-01 MO Center= 1.7D+00, -3.1D-06, -3.1D-06, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.087898 2 Br dyy 102 -1.087759 2 Br dzz 106 -0.829314 2 Br dyy 108 0.829498 2 Br dzz 53 -0.536112 1 Pb fxyy 55 0.536015 1 Pb fxzz 88 -0.158040 2 Br dyy 90 0.158045 2 Br dzz 122 0.132272 2 Br fxyy 124 -0.132189 2 Br fxzz Vector 61 Occ=0.000000D+00 E= 6.261272D-01 MO Center= 9.0D-01, 8.8D-06, 9.1D-06, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.426340 1 Pb px 65 -3.074341 2 Br s 79 2.373127 2 Br px 103 -2.193627 2 Br dxx 97 1.724604 2 Br dxx 34 1.637386 1 Pb dxx 53 -1.608284 1 Pb fxyy 55 -1.607138 1 Pb fxzz 50 -1.514868 1 Pb fxxx 73 -1.290374 2 Br px Vector 62 Occ=0.000000D+00 E= 6.468892D-01 MO Center= -1.5D-01, -1.6D-06, -1.7D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.027067 1 Pb fxyz 123 -1.584784 2 Br fxyz 101 0.864459 2 Br dyz 107 -0.814183 2 Br dyz 6 -0.481739 1 Pb s 44 0.474272 1 Pb fxyz 16 -0.451073 1 Pb px 79 -0.294382 2 Br px 113 0.283364 2 Br fxyz 103 0.190128 2 Br dxx Vector 63 Occ=0.000000D+00 E= 6.520710D-01 MO Center= 7.9D-01, -2.0D-06, -2.1D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.152961 2 Br dxy 99 -1.123213 2 Br dxz 104 -0.986192 2 Br dxy 105 0.960727 2 Br dxz 120 0.915756 2 Br fxxy 121 -0.892342 2 Br fxxz 74 -0.782912 2 Br py 75 0.762867 2 Br pz 51 0.683133 1 Pb fxxy 52 -0.665978 1 Pb fxxz Vector 64 Occ=0.000000D+00 E= 6.527858D-01 MO Center= -1.8D-01, -3.0D-06, -3.1D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.521723 1 Pb fxyy 55 -1.522423 1 Pb fxzz 122 -0.843094 2 Br fxyy 124 0.842702 2 Br fxzz 100 0.387047 2 Br dyy 102 -0.387016 2 Br dzz 106 -0.372923 2 Br dyy 108 0.372960 2 Br dzz 43 0.241671 1 Pb fxyy 45 -0.241757 1 Pb fxzz Vector 65 Occ=0.000000D+00 E= 6.548238D-01 MO Center= 7.5D-01, -8.9D-06, -9.2D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.094065 2 Br dxz 98 1.065891 2 Br dxy 121 1.017332 2 Br fxxz 120 0.990919 2 Br fxxy 105 -0.927414 2 Br dxz 104 -0.903564 2 Br dxy 75 -0.851082 2 Br pz 74 -0.829022 2 Br py 52 0.821547 1 Pb fxxz 51 0.800079 1 Pb fxxy Vector 66 Occ=0.000000D+00 E= 6.597594D-01 MO Center= -9.6D-01, 1.4D-06, 1.4D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.624273 1 Pb fyyz 58 -1.496306 1 Pb fyzz 59 -0.467142 1 Pb fzzz 56 0.422226 1 Pb fyyy 47 0.270680 1 Pb fyyz 48 -0.249643 1 Pb fyzz 120 0.247937 2 Br fxxy 51 0.239741 1 Pb fxxy 121 -0.240042 2 Br fxxz 52 -0.231982 1 Pb fxxz Vector 67 Occ=0.000000D+00 E= 6.757997D-01 MO Center= -1.0D+00, -6.2D-07, -6.4D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.631043 1 Pb fyzz 57 1.500506 1 Pb fyyz 56 -0.488594 1 Pb fyyy 59 -0.443803 1 Pb fzzz 48 0.277207 1 Pb fyzz 47 0.255088 1 Pb fyyz 121 -0.185579 2 Br fxxz 120 -0.179486 2 Br fxxy 75 0.139063 2 Br pz 74 0.134471 2 Br py Vector 68 Occ=0.000000D+00 E= 7.607360D-01 MO Center= 7.9D-01, 3.3D-06, 3.4D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 8.935512 2 Br s 6 8.136911 1 Pb s 73 3.235140 2 Br px 5 -3.179876 1 Pb s 97 -2.905488 2 Br dxx 64 -2.814250 2 Br s 16 2.771805 1 Pb px 66 2.513156 2 Br s 79 2.422924 2 Br px 106 -2.194276 2 Br dyy Vector 69 Occ=0.000000D+00 E= 7.853334D-01 MO Center= 2.1D+00, 3.3D-06, 3.4D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.902635 2 Br fyyz 127 -1.779714 2 Br fyzz 128 -0.646976 2 Br fzzz 125 0.606047 2 Br fyyy 116 -0.271806 2 Br fyyz 117 0.254724 2 Br fyzz 57 -0.112441 1 Pb fyyz 58 0.105770 1 Pb fyzz 118 0.082584 2 Br fzzz 115 -0.076892 2 Br fyyy Vector 70 Occ=0.000000D+00 E= 7.854550D-01 MO Center= 2.1D+00, 3.7D-06, 3.8D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.916805 2 Br fyzz 126 1.794191 2 Br fyyz 125 -0.630669 2 Br fyyy 128 -0.589647 2 Br fzzz 117 -0.260193 2 Br fyzz 116 -0.243034 2 Br fyyz 58 -0.126503 1 Pb fyzz 57 -0.118003 1 Pb fyyz 115 0.093712 2 Br fyyy 118 0.088138 2 Br fzzz Vector 71 Occ=0.000000D+00 E= 8.008621D-01 MO Center= 1.6D+00, -1.3D-08, -1.0D-08, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.917357 2 Br fxyz 54 1.454128 1 Pb fxyz 6 0.487512 1 Pb s 113 -0.462275 2 Br fxyz 44 0.340238 1 Pb fxyz 65 0.338858 2 Br s 32 0.239278 1 Pb dyz 107 -0.212979 2 Br dyz 5 -0.206146 1 Pb s 101 0.178128 2 Br dyz Vector 72 Occ=0.000000D+00 E= 8.023430D-01 MO Center= 1.6D+00, -2.1D-08, -2.5D-08, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.939984 2 Br fxyy 124 -1.939925 2 Br fxzz 53 0.761224 1 Pb fxyy 55 -0.761294 1 Pb fxzz 112 -0.227328 2 Br fxyy 114 0.227369 2 Br fxzz 43 0.178552 1 Pb fxyy 45 -0.178564 1 Pb fxzz 31 0.122693 1 Pb dyy 33 -0.122686 1 Pb dzz Vector 73 Occ=0.000000D+00 E= 8.642858D-01 MO Center= 2.9D+00, -5.1D-05, -5.2D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 24.104349 2 Br s 6 9.768748 1 Pb s 64 -7.376661 2 Br s 100 -6.109703 2 Br dyy 102 -6.109594 2 Br dzz 97 -5.995621 2 Br dxx 73 -5.650131 2 Br px 66 5.033773 2 Br s 103 -4.782726 2 Br dxx 106 -4.483504 2 Br dyy Vector 74 Occ=0.000000D+00 E= 9.385862D-01 MO Center= 1.5D+00, 3.5D-05, 3.7D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.625107 2 Br pz 74 5.331947 2 Br py 121 -3.900696 2 Br fxxz 120 -3.700137 2 Br fxxy 72 2.956209 2 Br pz 71 2.802095 2 Br py 126 -2.434459 2 Br fyyz 128 -2.439074 2 Br fzzz 125 -2.311480 2 Br fyyy 127 -2.306338 2 Br fyzz Vector 75 Occ=0.000000D+00 E= 9.387895D-01 MO Center= 1.5D+00, -4.3D-07, -1.4D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.929549 2 Br py 75 -5.634067 2 Br pz 120 -3.982714 2 Br fxxy 121 3.781562 2 Br fxxz 71 3.118336 2 Br py 72 -2.962989 2 Br pz 125 -2.601759 2 Br fyyy 127 -2.604913 2 Br fyzz 126 2.476154 2 Br fyyz 128 2.472641 2 Br fzzz Vector 76 Occ=0.000000D+00 E= 9.543017D-01 MO Center= 1.7D+00, -5.8D-07, -5.9D-07, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.528227 2 Br py 75 -5.379145 2 Br pz 125 -3.137009 2 Br fyyy 127 -3.139308 2 Br fyzz 126 3.054716 2 Br fyyz 128 3.052247 2 Br fzzz 71 2.936315 2 Br py 72 -2.857124 2 Br pz 80 2.547966 2 Br py 81 -2.479179 2 Br pz Vector 77 Occ=0.000000D+00 E= 9.567886D-01 MO Center= 1.7D+00, 3.4D-05, 3.4D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.774828 2 Br pz 74 5.617700 2 Br py 126 -3.245960 2 Br fyyz 128 -3.244923 2 Br fzzz 125 -3.156685 2 Br fyyy 127 -3.157774 2 Br fyzz 72 3.064735 2 Br pz 71 2.981351 2 Br py 81 2.644991 2 Br pz 80 2.573079 2 Br py Vector 78 Occ=0.000000D+00 E= 9.734469D-01 MO Center= -7.9D-01, -1.6D-05, -1.6D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 45.359497 1 Pb s 5 -20.330445 1 Pb s 34 -13.572262 1 Pb dxx 37 -11.401515 1 Pb dyy 39 -11.387299 1 Pb dzz 73 3.904787 2 Br px 65 3.766906 2 Br s 33 -2.834534 1 Pb dzz 16 -2.811847 1 Pb px 31 -2.810694 1 Pb dyy Vector 79 Occ=0.000000D+00 E= 9.950217D-01 MO Center= -1.0D+00, -1.5D-06, -1.5D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.013312 1 Pb s 5 -5.340108 1 Pb s 65 -3.283028 2 Br s 37 -3.081033 1 Pb dyy 39 -3.041165 1 Pb dzz 32 -2.462605 1 Pb dyz 73 -2.107763 2 Br px 34 -1.596082 1 Pb dxx 38 1.487906 1 Pb dyz 28 -1.171897 1 Pb dxx Vector 80 Occ=0.000000D+00 E= 1.004548D+00 MO Center= -1.1D+00, -5.3D-08, -5.2D-08, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.499572 1 Pb dyy 33 -1.500359 1 Pb dzz 37 -0.920833 1 Pb dyy 39 0.913137 1 Pb dzz 25 -0.705959 1 Pb dyy 27 0.705753 1 Pb dzz 124 0.260625 2 Br fxzz 122 -0.257968 2 Br fxyy 106 0.117962 2 Br dyy 108 -0.117024 2 Br dzz Vector 81 Occ=0.000000D+00 E= 1.013389D+00 MO Center= -1.1D+00, -2.4D-06, -2.5D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 42.965787 1 Pb s 5 -19.886685 1 Pb s 37 -11.254719 1 Pb dyy 39 -11.280079 1 Pb dzz 34 -9.837589 1 Pb dxx 28 -3.064880 1 Pb dxx 65 -2.879590 2 Br s 31 -1.801651 1 Pb dyy 33 -1.760163 1 Pb dzz 32 1.478372 1 Pb dyz Vector 82 Occ=0.000000D+00 E= 1.040842D+00 MO Center= -1.2D+00, 1.3D-05, 1.4D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.268945 1 Pb dxz 29 2.145346 1 Pb dxy 36 -1.767283 1 Pb dxz 35 -1.672111 1 Pb dxy 24 -1.012057 1 Pb dxz 23 -0.956955 1 Pb dxy 75 0.767748 2 Br pz 74 0.728058 2 Br py 81 0.609859 2 Br pz 80 0.577968 2 Br py Vector 83 Occ=0.000000D+00 E= 1.041418D+00 MO Center= -1.2D+00, -5.9D-08, -4.4D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.277193 1 Pb dxy 30 -2.153568 1 Pb dxz 35 -1.732969 1 Pb dxy 36 1.637801 1 Pb dxz 23 -1.014474 1 Pb dxy 24 0.959370 1 Pb dxz 74 0.682275 2 Br py 75 -0.643126 2 Br pz 80 0.558828 2 Br py 81 -0.527176 2 Br pz Vector 84 Occ=0.000000D+00 E= 1.047514D+00 MO Center= 1.3D+00, -1.1D-05, -1.2D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.016123 1 Pb s 79 -7.720937 2 Br px 73 -6.685270 2 Br px 122 5.906692 2 Br fxyy 124 5.905976 2 Br fxzz 34 -5.684918 1 Pb dxx 5 -5.116597 1 Pb s 103 4.319093 2 Br dxx 65 -4.274725 2 Br s 16 -4.063621 1 Pb px Vector 85 Occ=0.000000D+00 E= 1.219738D+00 MO Center= 3.8D-01, -2.1D-06, -2.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.347108 1 Pb s 5 -9.156450 1 Pb s 37 -4.927583 1 Pb dyy 39 -4.928562 1 Pb dzz 34 -4.657827 1 Pb dxx 16 2.903724 1 Pb px 65 2.334752 2 Br s 73 -1.998671 2 Br px 31 -1.790614 1 Pb dyy 33 -1.789222 1 Pb dzz Vector 86 Occ=0.000000D+00 E= 1.574504D+00 MO Center= -1.1D+00, -6.2D-08, -4.8D-08, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.983598 1 Pb py 15 -3.881644 1 Pb pz 58 -3.384501 1 Pb fyzz 51 -3.367140 1 Pb fxxy 56 -3.374457 1 Pb fyyy 57 3.298771 1 Pb fyyz 52 3.280985 1 Pb fxxz 59 3.287836 1 Pb fzzz 17 2.874119 1 Pb py 18 -2.800621 1 Pb pz Vector 87 Occ=0.000000D+00 E= 1.576542D+00 MO Center= 1.9D+00, 1.0D-06, 1.0D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 59.766604 2 Br s 64 -17.900519 2 Br s 97 -17.582171 2 Br dxx 100 -17.358014 2 Br dyy 102 -17.358135 2 Br dzz 6 15.590692 1 Pb s 103 -7.937011 2 Br dxx 106 -7.778696 2 Br dyy 108 -7.778753 2 Br dzz 66 6.269503 2 Br s Vector 88 Occ=0.000000D+00 E= 1.583342D+00 MO Center= -1.1D+00, -1.1D-06, -1.1D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.018611 1 Pb pz 14 3.915509 1 Pb py 52 -3.410749 1 Pb fxxz 57 -3.420217 1 Pb fyyz 59 -3.423361 1 Pb fzzz 51 -3.323223 1 Pb fxxy 56 -3.335586 1 Pb fyyy 58 -3.332194 1 Pb fyzz 18 2.927693 1 Pb pz 17 2.852524 1 Pb py Vector 89 Occ=0.000000D+00 E= 1.620108D+00 MO Center= -3.6D-01, -4.9D-07, -5.1D-07, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 10.552139 2 Br s 6 8.499882 1 Pb s 13 5.032437 1 Pb px 50 -4.629063 1 Pb fxxx 53 -4.515005 1 Pb fxyy 55 -4.514538 1 Pb fxzz 16 4.411856 1 Pb px 97 -3.365954 2 Br dxx 64 -3.263611 2 Br s 73 2.934247 2 Br px Vector 90 Occ=0.000000D+00 E= 1.930312D+00 MO Center= 1.6D+00, 7.0D-06, 7.2D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.644918 2 Br dxy 98 -1.619581 2 Br dxy 93 -1.598361 2 Br dxz 99 1.573740 2 Br dxz 110 -1.236353 2 Br fxxy 111 1.201351 2 Br fxxz 104 0.765567 2 Br dxy 105 -0.743900 2 Br dxz 41 -0.673150 1 Pb fxxy 42 0.654103 1 Pb fxxz Vector 91 Occ=0.000000D+00 E= 1.933020D+00 MO Center= 1.7D+00, 1.5D-05, 1.6D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.685338 2 Br dxz 99 -1.661361 2 Br dxz 92 1.637645 2 Br dxy 98 -1.614346 2 Br dxy 111 -1.223939 2 Br fxxz 110 -1.189313 2 Br fxxy 105 0.780194 2 Br dxz 104 0.758115 2 Br dxy 42 -0.605268 1 Pb fxxz 75 0.599245 2 Br pz Vector 92 Occ=0.000000D+00 E= 1.964117D+00 MO Center= 1.9D+00, 6.5D-06, 6.6D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.477475 2 Br dyz 101 -2.378524 2 Br dyz 113 -2.293466 2 Br fxyz 123 1.466544 2 Br fxyz 6 0.981329 1 Pb s 107 0.958792 2 Br dyz 89 -0.723014 2 Br dyz 65 -0.673097 2 Br s 44 0.500793 1 Pb fxyz 5 -0.352324 1 Pb s Vector 93 Occ=0.000000D+00 E= 1.964227D+00 MO Center= 1.9D+00, 1.2D-05, 1.2D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.243372 2 Br dyy 96 -1.243133 2 Br dzz 100 -1.191191 2 Br dyy 102 1.196226 2 Br dzz 112 -1.135998 2 Br fxyy 114 1.134122 2 Br fxzz 122 0.724908 2 Br fxyy 124 -0.726943 2 Br fxzz 106 0.482187 2 Br dyy 108 -0.480280 2 Br dzz Vector 94 Occ=0.000000D+00 E= 1.973641D+00 MO Center= 1.7D+00, -2.1D-05, -2.2D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.518118 1 Pb s 113 -4.502015 2 Br fxyz 123 2.935916 2 Br fxyz 65 -2.194364 2 Br s 5 -1.646898 1 Pb s 44 1.614116 1 Pb fxyz 73 1.248229 2 Br px 34 -1.214136 1 Pb dxx 95 -1.160217 2 Br dyz 37 -1.122836 1 Pb dyy Vector 95 Occ=0.000000D+00 E= 1.974156D+00 MO Center= 1.8D+00, -2.7D-05, -2.8D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.313287 2 Br fxyy 114 -2.313259 2 Br fxzz 122 -1.510004 2 Br fxyy 124 1.510043 2 Br fxzz 43 -0.799543 1 Pb fxyy 45 0.799552 1 Pb fxzz 94 0.573576 2 Br dyy 96 -0.573561 2 Br dzz 100 -0.549753 2 Br dyy 102 0.549718 2 Br dzz Vector 96 Occ=0.000000D+00 E= 1.993147D+00 MO Center= 1.2D+00, -2.2D-05, -2.2D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.929360 1 Pb s 65 -12.948757 2 Br s 5 -9.231697 1 Pb s 73 7.768476 2 Br px 34 -6.666673 1 Pb dxx 37 -6.193394 1 Pb dyy 39 -6.194401 1 Pb dzz 70 4.449258 2 Br px 100 4.441171 2 Br dyy 102 4.437723 2 Br dzz Vector 97 Occ=0.000000D+00 E= 2.005942D+00 MO Center= 2.1D+00, 1.1D-05, 1.1D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.582540 2 Br fyzz 116 2.211220 2 Br fyyz 127 -1.699262 2 Br fyzz 126 -1.457763 2 Br fyyz 115 -0.879856 2 Br fyyy 118 -0.759419 2 Br fzzz 125 0.568125 2 Br fyyy 128 0.487590 2 Br fzzz 48 0.197105 1 Pb fyzz 47 0.167774 1 Pb fyyz Vector 98 Occ=0.000000D+00 E= 2.005964D+00 MO Center= 2.1D+00, 1.1D-05, 1.2D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.625082 2 Br fyyz 117 -2.258102 2 Br fyzz 126 -1.700911 2 Br fyyz 127 1.459601 2 Br fyzz 118 -0.836725 2 Br fzzz 115 0.711961 2 Br fyyy 128 0.566170 2 Br fzzz 125 -0.485446 2 Br fyyy 47 0.206350 1 Pb fyyz 48 -0.178903 1 Pb fyzz Vector 99 Occ=0.000000D+00 E= 2.014974D+00 MO Center= 1.7D+00, -3.7D-06, -3.8D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.762770 2 Br fxxy 111 -1.713565 2 Br fxxz 120 -1.391551 2 Br fxxy 121 1.352685 2 Br fxxz 98 -1.180152 2 Br dxy 99 1.147177 2 Br dxz 92 1.105702 2 Br dxy 93 -1.074806 2 Br dxz 41 0.818947 1 Pb fxxy 42 -0.796065 1 Pb fxxz Vector 100 Occ=0.000000D+00 E= 2.018151D+00 MO Center= 1.7D+00, 1.3D-05, 1.3D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.853363 2 Br fxxz 110 1.801568 2 Br fxxy 121 -1.478420 2 Br fxxz 120 -1.437120 2 Br fxxy 99 -1.122972 2 Br dxz 98 -1.091620 2 Br dxy 93 1.043952 2 Br dxz 92 1.014806 2 Br dxy 42 0.777295 1 Pb fxxz 41 0.755592 1 Pb fxxy Vector 101 Occ=0.000000D+00 E= 2.077767D+00 MO Center= -1.0D+00, 3.1D-08, 3.2D-08, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.890573 1 Pb fyzz 47 1.728875 1 Pb fyyz 58 -1.133901 1 Pb fyzz 57 -1.043322 1 Pb fyyz 46 -0.669522 1 Pb fyyy 49 -0.616845 1 Pb fzzz 56 0.328204 1 Pb fyyy 59 0.296359 1 Pb fzzz 117 -0.253030 2 Br fyzz 116 -0.230269 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 2.080665D+00 MO Center= -1.0D+00, -1.0D-08, -1.1D-08, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.959454 1 Pb fyyz 48 -1.799921 1 Pb fyzz 57 -1.024970 1 Pb fyyz 58 0.931755 1 Pb fyzz 49 -0.599689 1 Pb fzzz 46 0.544901 1 Pb fyyy 59 0.428098 1 Pb fzzz 56 -0.399615 1 Pb fyyy 116 -0.268233 2 Br fyyz 117 0.247452 2 Br fyzz Vector 103 Occ=0.000000D+00 E= 2.098774D+00 MO Center= -5.3D-01, 6.4D-07, 6.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.925032 1 Pb fxyz 54 -2.368765 1 Pb fxyz 113 2.299139 2 Br fxyz 123 -1.778259 2 Br fxyz 65 0.658179 2 Br s 73 -0.648697 2 Br px 6 0.374151 1 Pb s 70 -0.374646 2 Br px 13 0.260121 1 Pb px 102 -0.255307 2 Br dzz Vector 104 Occ=0.000000D+00 E= 2.100107D+00 MO Center= -5.5D-01, 1.3D-06, 1.4D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.970069 1 Pb fxyy 45 -1.969666 1 Pb fxzz 53 -1.192800 1 Pb fxyy 55 1.193677 1 Pb fxzz 112 1.153376 2 Br fxyy 114 -1.154485 2 Br fxzz 122 -0.893987 2 Br fxyy 124 0.893167 2 Br fxzz 102 0.114802 2 Br dzz 100 -0.113595 2 Br dyy Vector 105 Occ=0.000000D+00 E= 2.159021D+00 MO Center= 1.4D+00, -2.0D-06, -2.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 54.485825 1 Pb s 5 -17.984304 1 Pb s 37 -13.030338 1 Pb dyy 39 -13.030403 1 Pb dzz 34 -12.202325 1 Pb dxx 65 -5.597126 2 Br s 31 -5.451427 1 Pb dyy 33 -5.451428 1 Pb dzz 4 -5.190570 1 Pb s 28 -5.170625 1 Pb dxx Vector 106 Occ=0.000000D+00 E= 2.196827D+00 MO Center= -6.3D-02, -6.2D-07, -6.4D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.893485 2 Br py 75 -2.811974 2 Br pz 110 -2.387117 2 Br fxxy 111 2.319969 2 Br fxxz 41 1.654960 1 Pb fxxy 71 1.654814 2 Br py 42 -1.608457 1 Pb fxxz 72 -1.608197 2 Br pz 125 -1.363605 2 Br fyyy 127 -1.358530 2 Br fyzz Vector 107 Occ=0.000000D+00 E= 2.209427D+00 MO Center= -1.7D-01, 2.9D-06, 3.0D-06, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 99.203589 1 Pb s 5 -32.875326 1 Pb s 34 -24.282432 1 Pb dxx 37 -24.221205 1 Pb dyy 39 -24.221497 1 Pb dzz 65 -13.070233 2 Br s 28 -10.343062 1 Pb dxx 4 -10.286060 1 Pb s 31 -10.037848 1 Pb dyy 33 -10.037731 1 Pb dzz Vector 108 Occ=0.000000D+00 E= 2.212260D+00 MO Center= -1.7D-01, -7.3D-06, -7.6D-06, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.208888 2 Br pz 74 3.118950 2 Br py 111 -2.375609 2 Br fxxz 110 -2.308923 2 Br fxxy 72 1.835645 2 Br pz 71 1.784196 2 Br py 42 1.706555 1 Pb fxxz 41 1.658590 1 Pb fxxy 126 -1.448494 2 Br fyyz 128 -1.443910 2 Br fzzz Vector 109 Occ=0.000000D+00 E= 2.283660D+00 MO Center= 2.1D+00, 4.0D-07, 4.8D-07, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 18.925905 2 Br py 75 -18.771750 2 Br pz 71 10.835305 2 Br py 72 -10.747040 2 Br pz 77 -6.300740 2 Br py 78 6.249405 2 Br pz 120 -6.145825 2 Br fxxy 121 6.095979 2 Br fxxz 125 -5.928110 2 Br fyyy 127 -5.931103 2 Br fyzz Vector 110 Occ=0.000000D+00 E= 2.283701D+00 MO Center= 2.0D+00, 4.1D-06, 4.1D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 18.887287 2 Br pz 74 18.734917 2 Br py 72 10.812738 2 Br pz 71 10.725517 2 Br py 78 -6.287136 2 Br pz 77 -6.236430 2 Br py 121 -6.144994 2 Br fxxz 120 -6.095204 2 Br fxxy 126 -5.914743 2 Br fyyz 128 -5.916802 2 Br fzzz Vector 111 Occ=0.000000D+00 E= 2.360768D+00 MO Center= 6.6D-01, -1.1D-06, -1.1D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 19.402601 2 Br px 6 13.600783 1 Pb s 70 11.126512 2 Br px 122 -7.527333 2 Br fxyy 124 -7.527787 2 Br fxzz 76 -6.676485 2 Br px 119 -6.082877 2 Br fxxx 109 -5.891626 2 Br fxxx 79 5.728400 2 Br px 112 -5.015318 2 Br fxyy Vector 112 Occ=0.000000D+00 E= 2.424971D+00 MO Center= 1.1D+00, 4.3D-08, 4.4D-08, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 19.207906 1 Pb s 73 -19.290623 2 Br px 65 -12.886652 2 Br s 70 -10.995514 2 Br px 5 -7.359039 1 Pb s 119 7.254224 2 Br fxxx 76 6.294458 2 Br px 112 6.080384 2 Br fxyy 114 6.081085 2 Br fxzz 122 5.102154 2 Br fxyy Vector 113 Occ=0.000000D+00 E= 4.103081D+00 MO Center= -1.1D+00, 1.6D-09, 4.0D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.054248 1 Pb py 15 -5.885344 1 Pb pz 56 -3.264211 1 Pb fyyy 58 -3.273912 1 Pb fyzz 51 -3.247771 1 Pb fxxy 57 3.183435 1 Pb fyyz 52 3.157164 1 Pb fxxz 59 3.172850 1 Pb fzzz 41 -2.501287 1 Pb fxxy 46 -2.499988 1 Pb fyyy Vector 114 Occ=0.000000D+00 E= 4.126871D+00 MO Center= -1.1D+00, -6.4D-07, -6.6D-07, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.024682 1 Pb pz 14 5.856664 1 Pb py 52 -3.234044 1 Pb fxxz 57 -3.237394 1 Pb fyyz 59 -3.247480 1 Pb fzzz 51 -3.143851 1 Pb fxxy 56 -3.157214 1 Pb fyyy 58 -3.146227 1 Pb fyzz 47 -2.505381 1 Pb fyyz 42 -2.488558 1 Pb fxxz Vector 115 Occ=0.000000D+00 E= 4.160716D+00 MO Center= -1.0D+00, 4.0D-07, 4.1D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.760059 1 Pb px 50 -4.968663 1 Pb fxxx 53 -4.979968 1 Pb fxyy 55 -4.979650 1 Pb fxzz 6 -4.091135 1 Pb s 40 -3.574092 1 Pb fxxx 43 -3.590064 1 Pb fxyy 45 -3.590807 1 Pb fxzz 16 3.322440 1 Pb px 73 -2.306486 2 Br px Vector 116 Occ=0.000000D+00 E= 4.420583D+00 MO Center= 1.7D+00, 7.5D-05, 7.7D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 26.383051 2 Br px 70 14.109083 2 Br px 109 -9.534792 2 Br fxxx 112 -9.530726 2 Br fxyy 114 -9.530729 2 Br fxzz 122 -6.644596 2 Br fxyy 124 -6.644604 2 Br fxzz 65 6.574376 2 Br s 119 -6.551555 2 Br fxxx 64 -6.276236 2 Br s Vector 117 Occ=0.000000D+00 E= 4.451685D+00 MO Center= 2.1D+00, -1.1D-04, -1.1D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.402891 2 Br pz 74 26.623593 2 Br py 72 14.638096 2 Br pz 71 14.221810 2 Br py 111 -9.928385 2 Br fxxz 116 -9.929265 2 Br fyyz 118 -9.929020 2 Br fzzz 110 -9.646036 2 Br fxxy 115 -9.646644 2 Br fyyy 117 -9.646919 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.453018D+00 MO Center= 2.1D+00, -8.9D-08, 6.6D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.399035 2 Br py 75 -26.619848 2 Br pz 71 14.635913 2 Br py 72 -14.219690 2 Br pz 110 -9.926753 2 Br fxxy 115 -9.928213 2 Br fyyy 117 -9.927747 2 Br fyzz 111 9.644451 2 Br fxxz 116 9.645381 2 Br fyyz 118 9.645882 2 Br fzzz Vector 119 Occ=0.000000D+00 E= 4.512556D+00 MO Center= 2.4D+00, 3.4D-05, 3.5D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.518707 2 Br px 70 16.922833 2 Br px 109 -11.188890 2 Br fxxx 112 -11.206546 2 Br fxyy 114 -11.206597 2 Br fxzz 119 -8.327593 2 Br fxxx 122 -8.263097 2 Br fxyy 124 -8.263054 2 Br fxzz 76 -7.541215 2 Br px 62 -4.663410 2 Br s Vector 120 Occ=0.000000D+00 E= 5.131179D+00 MO Center= -9.6D-01, 4.0D-08, 4.1D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 81.727526 1 Pb s 4 -29.258466 1 Pb s 37 -19.611718 1 Pb dyy 39 -19.611675 1 Pb dzz 34 -19.118625 1 Pb dxx 5 -16.891741 1 Pb s 3 13.281331 1 Pb s 28 -11.293659 1 Pb dxx 31 -11.185541 1 Pb dyy 33 -11.185685 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.183800D+00 MO Center= 2.1D+00, -1.1D-07, -1.1D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.289055 2 Br s 65 41.251970 2 Br s 62 35.903582 2 Br s 64 -20.629298 2 Br s 97 -18.460258 2 Br dxx 100 -18.331196 2 Br dyy 102 -18.331195 2 Br dzz 94 -13.290271 2 Br dyy 96 -13.290273 2 Br dzz 91 -13.219537 2 Br dxx Vector 122 Occ=0.000000D+00 E= 1.534813D+01 MO Center= -1.0D+00, 1.3D-08, 1.3D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.398398 1 Pb s 6 -37.121761 1 Pb s 5 29.342296 1 Pb s 3 -19.042438 1 Pb s 22 -16.193987 1 Pb dxx 25 -16.179683 1 Pb dyy 27 -16.179672 1 Pb dzz 37 8.879513 1 Pb dyy 39 8.879503 1 Pb dzz 34 8.648658 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.922149D+01 MO Center= -1.1D+00, 1.6D-10, -1.4D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.177744 1 Pb py 15 -1.144335 1 Pb pz 8 -1.031738 1 Pb py 9 1.002472 1 Pb pz 41 -0.705767 1 Pb fxxy 46 -0.704973 1 Pb fyyy 48 -0.704746 1 Pb fyzz 42 0.685747 1 Pb fxxz 47 0.684735 1 Pb fyyz 49 0.684982 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.922845D+01 MO Center= -1.1D+00, 7.7D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178731 1 Pb pz 14 1.145295 1 Pb py 9 -1.031832 1 Pb pz 8 -1.002563 1 Pb py 42 -0.706271 1 Pb fxxz 47 -0.705636 1 Pb fyyz 49 -0.705459 1 Pb fzzz 41 -0.686237 1 Pb fxxy 46 -0.685443 1 Pb fyyy 48 -0.685636 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.924769D+01 MO Center= -1.1D+00, 3.3D-09, 3.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.720216 1 Pb px 7 -1.439701 1 Pb px 6 -1.385040 1 Pb s 40 -1.011751 1 Pb fxxx 43 -1.011958 1 Pb fxyy 45 -1.011968 1 Pb fxzz 10 0.927115 1 Pb px 50 -0.925888 1 Pb fxxx 53 -0.927273 1 Pb fxyy 55 -0.927267 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.697856D+01 MO Center= -1.1D+00, -4.7D-09, -4.7D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.900364 1 Pb s 5 25.645825 1 Pb s 22 -14.748193 1 Pb dxx 25 -14.743236 1 Pb dyy 27 -14.743234 1 Pb dzz 6 -14.591270 1 Pb s 2 -14.151988 1 Pb s 3 -10.631335 1 Pb s 1 6.410193 1 Pb s 37 3.486377 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.866018D+01 MO Center= 2.1D+00, 7.8D-11, 8.0D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.587798 2 Br s 85 -15.974341 2 Br dxx 88 -15.973402 2 Br dyy 90 -15.973402 2 Br dzz 61 15.314068 2 Br s 64 13.081389 2 Br s 63 5.271360 2 Br s 91 -4.103556 2 Br dxx 94 -4.109240 2 Br dyy 96 -4.109240 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.325991D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.204413 1 Pb s 5 11.030826 1 Pb s 2 -7.499615 1 Pb s 22 -6.373081 1 Pb dxx 25 -6.371423 1 Pb dyy 27 -6.371423 1 Pb dzz 6 -5.120636 1 Pb s 1 4.916615 1 Pb s 3 -4.035766 1 Pb s 37 1.222874 1 Pb dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-4.854745D+02 MO Center= 2.1D+00, -4.2D-12, -4.3D-12, r^2= 7.2D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.001030 2 Br s 62 0.025554 2 Br s Vector 2 Occ=1.000000D+00 E=-6.343113D+01 MO Center= 2.1D+00, -4.3D-09, -4.5D-09, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.949819 2 Br s 62 -0.097168 2 Br s 65 -0.050574 2 Br s 85 0.049078 2 Br dxx 88 0.049006 2 Br dyy 90 0.049006 2 Br dzz 63 -0.047400 2 Br s 64 -0.031400 2 Br s 91 0.025912 2 Br dxx 94 0.025900 2 Br dyy Vector 3 Occ=1.000000D+00 E=-5.725370D+01 MO Center= 2.1D+00, -3.2D-10, -3.3D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.000519 2 Br px Vector 4 Occ=1.000000D+00 E=-5.725302D+01 MO Center= 2.1D+00, -1.4D-10, -1.5D-10, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.717544 2 Br py 69 -0.697093 2 Br pz Vector 5 Occ=1.000000D+00 E=-5.725291D+01 MO Center= 2.1D+00, 4.2D-09, 4.3D-09, r^2= 9.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.717544 2 Br pz 68 0.697093 2 Br py Vector 6 Occ=1.000000D+00 E=-9.085264D+00 MO Center= 2.1D+00, -7.1D-08, -7.3D-08, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.943959 2 Br s 64 0.059252 2 Br s 65 0.034936 2 Br s Vector 7 Occ=1.000000D+00 E=-6.907722D+00 MO Center= 2.1D+00, -3.4D-08, -3.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.023731 2 Br px 73 0.093221 2 Br px 112 -0.034826 2 Br fxyy 114 -0.034827 2 Br fxzz 109 -0.033863 2 Br fxxx 76 0.027212 2 Br px 119 -0.025282 2 Br fxxx Vector 8 Occ=1.000000D+00 E=-6.899332D+00 MO Center= 2.1D+00, -2.5D-08, -2.5D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.727045 2 Br py 72 -0.706354 2 Br pz 74 0.051607 2 Br py 75 -0.050138 2 Br pz Vector 9 Occ=1.000000D+00 E=-6.899052D+00 MO Center= 2.1D+00, 4.5D-08, 4.6D-08, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.727008 2 Br pz 71 0.706318 2 Br py 75 0.051522 2 Br pz 74 0.050056 2 Br py Vector 10 Occ=1.000000D+00 E=-5.761248D+00 MO Center= -1.1D+00, -1.6D-08, -1.6D-08, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.999845 1 Pb s 2 0.962045 1 Pb s 4 -0.416429 1 Pb s 1 -0.295803 1 Pb s 6 -0.189023 1 Pb s 37 0.045745 1 Pb dyy 39 0.045751 1 Pb dzz 34 0.044584 1 Pb dxx 5 -0.042510 1 Pb s 28 0.040693 1 Pb dxx Vector 11 Occ=1.000000D+00 E=-3.563346D+00 MO Center= -1.1D+00, -9.6D-09, -9.9D-09, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.119635 1 Pb px 7 -0.280868 1 Pb px 13 0.025131 1 Pb px Vector 12 Occ=1.000000D+00 E=-3.562936D+00 MO Center= -1.1D+00, -1.7D-08, -1.7D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.803200 1 Pb py 12 -0.780466 1 Pb pz 8 -0.201450 1 Pb py 9 0.195748 1 Pb pz Vector 13 Occ=1.000000D+00 E=-3.547565D+00 MO Center= -1.1D+00, -1.1D-08, -1.2D-08, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.804476 1 Pb pz 11 0.781707 1 Pb py 9 -0.201735 1 Pb pz 8 -0.196025 1 Pb py Vector 14 Occ=1.000000D+00 E=-2.945349D+00 MO Center= 2.1D+00, 7.8D-09, 8.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.971412 2 Br dxx 88 -0.485877 2 Br dyy 90 -0.485536 2 Br dzz 91 0.064360 2 Br dxx 94 -0.045312 2 Br dyy 96 -0.045285 2 Br dzz 65 0.039535 2 Br s Vector 15 Occ=1.000000D+00 E=-2.940274D+00 MO Center= 2.1D+00, 1.3D-09, 1.4D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.207056 2 Br dxy 87 -1.172681 2 Br dxz 92 0.089155 2 Br dxy 93 -0.086616 2 Br dxz Vector 16 Occ=1.000000D+00 E=-2.940073D+00 MO Center= 2.1D+00, 1.5D-08, 1.5D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.207073 2 Br dxz 86 1.172697 2 Br dxy 93 0.089109 2 Br dxz 92 0.086572 2 Br dxy Vector 17 Occ=1.000000D+00 E=-2.929018D+00 MO Center= 2.1D+00, 2.1D-08, 2.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.840792 2 Br dyy 90 -0.840863 2 Br dzz 94 0.063411 2 Br dyy 96 -0.063418 2 Br dzz 89 0.031185 2 Br dyz Vector 18 Occ=1.000000D+00 E=-2.929017D+00 MO Center= 2.1D+00, 2.2D-08, 2.2D-08, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.681614 2 Br dyz 95 0.126826 2 Br dyz Vector 19 Occ=1.000000D+00 E=-1.008165D+00 MO Center= -1.1D+00, -1.5D-08, -1.6D-08, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.809680 1 Pb dxx 26 0.730066 1 Pb dyz 25 -0.414602 1 Pb dyy 27 -0.393769 1 Pb dzz 28 0.130035 1 Pb dxx 32 0.113097 1 Pb dyz 31 -0.064107 1 Pb dyy 33 -0.060882 1 Pb dzz Vector 20 Occ=1.000000D+00 E=-1.007469D+00 MO Center= -1.1D+00, 1.5D-08, 1.5D-08, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.135564 1 Pb dxy 24 -1.103500 1 Pb dxz 29 0.176918 1 Pb dxy 30 -0.171923 1 Pb dxz Vector 21 Occ=1.000000D+00 E=-9.923131D-01 MO Center= -1.1D+00, 2.3D-07, 2.4D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.139511 1 Pb dxz 23 1.107337 1 Pb dxy 30 0.170426 1 Pb dxz 29 0.165612 1 Pb dxy Vector 22 Occ=1.000000D+00 E=-9.915048D-01 MO Center= -1.1D+00, 5.2D-08, 5.3D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.794844 1 Pb dyy 27 -0.794679 1 Pb dzz 31 0.117598 1 Pb dyy 33 -0.117563 1 Pb dzz 26 0.045913 1 Pb dyz Vector 23 Occ=1.000000D+00 E=-9.873199D-01 MO Center= -1.1D+00, 5.9D-09, 6.1D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.410237 1 Pb dyz 22 -0.423044 1 Pb dxx 27 0.229691 1 Pb dzz 32 0.207663 1 Pb dyz 25 0.188819 1 Pb dyy 6 -0.068762 1 Pb s 28 -0.056551 1 Pb dxx 33 0.041429 1 Pb dzz 31 0.035411 1 Pb dyy 3 0.025394 1 Pb s Vector 24 Occ=1.000000D+00 E=-8.429346D-01 MO Center= 2.1D+00, -5.2D-07, -5.3D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.599171 2 Br s 65 0.307117 2 Br s 64 0.265217 2 Br s 22 -0.049613 1 Pb dxx 62 -0.037072 2 Br s 5 0.035120 1 Pb s 3 -0.032590 1 Pb s Vector 25 Occ=1.000000D+00 E=-5.309927D-01 MO Center= -9.5D-01, 2.2D-06, 2.3D-06, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.172657 1 Pb s 3 -0.718555 1 Pb s 5 0.579703 1 Pb s 2 0.445230 1 Pb s 4 -0.306364 1 Pb s 37 -0.184931 1 Pb dyy 39 -0.184435 1 Pb dzz 34 -0.179937 1 Pb dxx 1 -0.122060 1 Pb s 65 -0.080308 2 Br s Vector 26 Occ=1.000000D+00 E=-3.898780D-01 MO Center= 2.1D+00, -2.3D-07, -2.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.290369 2 Br py 75 -0.282097 2 Br pz 77 0.249101 2 Br py 78 -0.242004 2 Br pz 80 0.184175 2 Br py 81 -0.178926 2 Br pz 71 -0.074126 2 Br py 72 0.072014 2 Br pz 120 0.062944 2 Br fxxy 121 -0.061149 2 Br fxxz Vector 27 Occ=1.000000D+00 E=-3.894058D-01 MO Center= 2.1D+00, 4.9D-06, 5.0D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.303079 2 Br pz 74 0.294443 2 Br py 78 0.244805 2 Br pz 77 0.237831 2 Br py 81 0.188655 2 Br pz 80 0.183282 2 Br py 72 -0.066878 2 Br pz 71 -0.064973 2 Br py 121 0.056066 2 Br fxxz 120 0.054471 2 Br fxxy Vector 28 Occ=0.000000D+00 E=-2.055571D-01 MO Center= 1.6D+00, -6.8D-06, -7.0D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.308686 2 Br px 6 0.291696 1 Pb s 79 0.244826 2 Br px 73 0.223330 2 Br px 16 -0.198819 1 Pb px 10 0.151452 1 Pb px 70 -0.151460 2 Br px 3 -0.126813 1 Pb s 119 0.118883 2 Br fxxx 5 0.101847 1 Pb s Vector 29 Occ=0.000000D+00 E=-8.027321D-02 MO Center= -1.0D+00, 2.9D-07, 3.2D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.365021 1 Pb py 18 -0.361421 1 Pb pz 11 -0.274655 1 Pb py 20 0.273222 1 Pb py 12 0.269885 1 Pb pz 21 -0.268944 1 Pb pz 14 0.171598 1 Pb py 15 -0.169065 1 Pb pz 74 -0.076943 2 Br py 75 0.075356 2 Br pz Vector 30 Occ=0.000000D+00 E=-7.793881D-02 MO Center= -1.0D+00, -2.5D-08, -4.1D-08, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.547820 1 Pb pz 17 0.536575 1 Pb py 21 0.290900 1 Pb pz 20 0.285999 1 Pb py 12 -0.249223 1 Pb pz 11 -0.245484 1 Pb py 15 0.192638 1 Pb pz 14 0.189251 1 Pb py 57 -0.152812 1 Pb fyyz 58 -0.149706 1 Pb fyzz Vector 31 Occ=0.000000D+00 E=-5.122950D-02 MO Center= -6.1D-01, -2.1D-05, -2.2D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.733278 1 Pb s 16 0.563163 1 Pb px 19 0.459305 1 Pb px 10 -0.360768 1 Pb px 66 0.304850 2 Br s 79 0.271039 2 Br px 65 -0.258304 2 Br s 13 0.214677 1 Pb px 37 -0.170213 1 Pb dyy 39 -0.170761 1 Pb dzz Vector 32 Occ=0.000000D+00 E= 1.739160D-02 MO Center= 8.5D-01, 7.2D-05, 7.4D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 3.903531 2 Br s 6 -2.185031 1 Pb s 106 -0.971324 2 Br dyy 108 -0.970088 2 Br dzz 103 -0.875369 2 Br dxx 65 0.690936 2 Br s 64 -0.650628 2 Br s 97 -0.569954 2 Br dxx 82 -0.541885 2 Br px 39 0.509191 1 Pb dzz Vector 33 Occ=0.000000D+00 E= 4.234620D-02 MO Center= 3.1D+00, 2.2D-04, 2.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.701002 1 Pb s 82 1.511950 2 Br px 79 -1.056813 2 Br px 73 -0.865318 2 Br px 65 0.490922 2 Br s 5 -0.458629 1 Pb s 119 0.436297 2 Br fxxx 122 0.405066 2 Br fxyy 124 0.404919 2 Br fxzz 39 -0.402816 1 Pb dzz Vector 34 Occ=0.000000D+00 E= 4.698300D-02 MO Center= 2.3D+00, -2.5D-04, -2.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.122640 2 Br pz 83 1.075896 2 Br py 81 -0.846549 2 Br pz 80 -0.810856 2 Br py 75 -0.681792 2 Br pz 74 -0.652337 2 Br py 126 0.370798 2 Br fyyz 128 0.370264 2 Br fzzz 125 0.354362 2 Br fyyy 127 0.354966 2 Br fyzz Vector 35 Occ=0.000000D+00 E= 4.735244D-02 MO Center= 2.4D+00, -2.6D-06, 1.1D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.134584 2 Br py 84 -1.087620 2 Br pz 80 -0.888406 2 Br py 81 0.852072 2 Br pz 74 -0.770811 2 Br py 75 0.739957 2 Br pz 125 0.409618 2 Br fyyy 127 0.408818 2 Br fyzz 120 0.402955 2 Br fxxy 126 -0.392271 2 Br fyyz Vector 36 Occ=0.000000D+00 E= 1.074215D-01 MO Center= -1.8D+00, -2.5D-05, -2.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.806213 1 Pb px 16 -1.048115 1 Pb px 103 -0.773414 2 Br dxx 6 0.670576 1 Pb s 79 0.609198 2 Br px 10 0.258384 1 Pb px 39 -0.225510 1 Pb dzz 37 -0.221348 1 Pb dyy 122 -0.201813 2 Br fxyy 124 -0.201996 2 Br fxzz Vector 37 Occ=0.000000D+00 E= 1.232273D-01 MO Center= -1.4D+00, -9.0D-07, -1.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.336412 1 Pb py 17 1.296039 1 Pb py 21 1.298726 1 Pb pz 18 -1.259381 1 Pb pz 83 0.367707 2 Br py 84 -0.357344 2 Br pz 56 -0.250734 1 Pb fyyy 59 0.244294 1 Pb fzzz 58 -0.225833 1 Pb fyzz 51 -0.223250 1 Pb fxxy Vector 38 Occ=0.000000D+00 E= 1.339673D-01 MO Center= -1.2D+00, 1.9D-06, 1.9D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.100431 1 Pb pz 20 1.069659 1 Pb py 18 -0.976670 1 Pb pz 17 -0.949489 1 Pb py 36 -0.445615 1 Pb dxz 35 -0.432847 1 Pb dxy 105 0.367894 2 Br dxz 104 0.357448 2 Br dxy 84 -0.243931 2 Br pz 83 -0.237139 2 Br py Vector 39 Occ=0.000000D+00 E= 1.459825D-01 MO Center= -5.6D-02, -2.2D-05, -2.3D-05, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.252981 1 Pb s 5 -2.010785 1 Pb s 39 -1.563369 1 Pb dzz 37 -1.527437 1 Pb dyy 38 -1.403351 1 Pb dyz 34 -1.067076 1 Pb dxx 66 0.836455 2 Br s 107 -0.773592 2 Br dyz 65 -0.690760 2 Br s 19 -0.574467 1 Pb px Vector 40 Occ=0.000000D+00 E= 1.508613D-01 MO Center= 2.7D-01, 9.6D-06, 1.0D-05, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.735083 1 Pb dzz 37 0.724048 1 Pb dyy 106 0.508233 2 Br dyy 108 -0.507535 2 Br dzz 31 -0.170836 1 Pb dyy 33 0.170010 1 Pb dzz 25 -0.110762 1 Pb dyy 27 0.110840 1 Pb dzz 94 0.064537 2 Br dyy 96 -0.064370 2 Br dzz Vector 41 Occ=0.000000D+00 E= 1.541131D-01 MO Center= 5.4D-01, 4.3D-05, 4.4D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.787019 1 Pb pz 17 0.764140 1 Pb py 36 -0.707702 1 Pb dxz 35 -0.686706 1 Pb dxy 105 0.659037 2 Br dxz 21 -0.647265 1 Pb pz 104 0.639412 2 Br dxy 20 -0.628525 1 Pb py 84 0.268879 2 Br pz 83 0.261047 2 Br py Vector 42 Occ=0.000000D+00 E= 1.625823D-01 MO Center= 8.6D-01, -1.2D-05, -1.2D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.826638 2 Br dxy 105 -0.802216 2 Br dxz 35 -0.648899 1 Pb dxy 36 0.629699 1 Pb dxz 17 0.443032 1 Pb py 18 -0.429619 1 Pb pz 20 -0.241528 1 Pb py 21 0.234090 1 Pb pz 23 0.186270 1 Pb dxy 24 -0.180802 1 Pb dxz Vector 43 Occ=0.000000D+00 E= 1.851130D-01 MO Center= 9.8D-01, -1.2D-06, -1.3D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.905164 1 Pb s 5 -2.067951 1 Pb s 65 -2.071816 2 Br s 37 -1.815330 1 Pb dyy 39 -1.823949 1 Pb dzz 107 1.217591 2 Br dyz 34 -0.934912 1 Pb dxx 108 0.645153 2 Br dzz 106 0.609164 2 Br dyy 16 0.583775 1 Pb px Vector 44 Occ=0.000000D+00 E= 2.060970D-01 MO Center= 7.5D-01, -5.5D-07, -5.7D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.717642 1 Pb dyy 39 -0.720937 1 Pb dzz 106 -0.676346 2 Br dyy 108 0.678420 2 Br dzz 31 -0.157253 1 Pb dyy 33 0.156860 1 Pb dzz 25 -0.099743 1 Pb dyy 27 0.099857 1 Pb dzz 94 -0.081895 2 Br dyy 96 0.082166 2 Br dzz Vector 45 Occ=0.000000D+00 E= 2.199597D-01 MO Center= 3.7D-01, 2.3D-06, 2.4D-06, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 2.209887 2 Br s 6 -1.854257 1 Pb s 66 1.448279 2 Br s 38 -1.330330 1 Pb dyz 106 -1.055240 2 Br dyy 108 -1.028316 2 Br dzz 107 0.865244 2 Br dyz 97 -0.699545 2 Br dxx 37 0.688588 1 Pb dyy 64 -0.691718 2 Br s Vector 46 Occ=0.000000D+00 E= 2.278522D-01 MO Center= 2.7D+00, -1.3D-04, -1.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.552967 2 Br s 66 2.656364 2 Br s 103 -2.450880 2 Br dxx 16 1.378964 1 Pb px 79 -1.329156 2 Br px 6 1.274525 1 Pb s 73 -1.174415 2 Br px 64 -1.152632 2 Br s 100 -1.125140 2 Br dyy 102 -1.124931 2 Br dzz Vector 47 Occ=0.000000D+00 E= 2.605285D-01 MO Center= 8.3D-01, 2.1D-06, 2.1D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.007640 1 Pb s 66 5.111351 2 Br s 5 -3.800598 1 Pb s 37 -3.129804 1 Pb dyy 39 -3.117230 1 Pb dzz 65 3.003387 2 Br s 34 -2.344264 1 Pb dxx 106 -2.315047 2 Br dyy 108 -2.319515 2 Br dzz 103 -1.503422 2 Br dxx Vector 48 Occ=0.000000D+00 E= 2.761632D-01 MO Center= 1.2D+00, 5.5D-05, 5.7D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.348535 1 Pb dxz 35 1.308927 1 Pb dxy 105 1.207800 2 Br dxz 104 1.172292 2 Br dxy 75 1.091904 2 Br pz 81 1.065709 2 Br pz 74 1.059769 2 Br py 80 1.034299 2 Br py 121 -0.718220 2 Br fxxz 84 -0.704534 2 Br pz Vector 49 Occ=0.000000D+00 E= 2.873437D-01 MO Center= 1.4D+00, 1.5D-07, 1.3D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.598381 2 Br py 81 -1.551430 2 Br pz 74 1.453478 2 Br py 75 -1.410744 2 Br pz 35 1.141373 1 Pb dxy 36 -1.107726 1 Pb dxz 104 1.005869 2 Br dxy 105 -0.976251 2 Br dxz 120 -0.952341 2 Br fxxy 125 -0.943545 2 Br fyyy Vector 50 Occ=0.000000D+00 E= 3.109465D-01 MO Center= -2.2D-02, 6.7D-05, 6.9D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.523132 1 Pb s 34 -4.577799 1 Pb dxx 5 -4.538679 1 Pb s 37 -3.114894 1 Pb dyy 39 -3.111542 1 Pb dzz 73 2.053707 2 Br px 79 1.665657 2 Br px 119 -1.472761 2 Br fxxx 70 1.274334 2 Br px 122 -1.271096 2 Br fxyy Vector 51 Occ=0.000000D+00 E= 3.207375D-01 MO Center= 1.4D+00, -1.7D-05, -1.7D-05, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.770346 2 Br pz 80 2.689033 2 Br py 75 2.244186 2 Br pz 74 2.178294 2 Br py 126 -1.543069 2 Br fyyz 128 -1.545195 2 Br fzzz 121 -1.504421 2 Br fxxz 125 -1.499914 2 Br fyyy 127 -1.497539 2 Br fyzz 120 -1.460253 2 Br fxxy Vector 52 Occ=0.000000D+00 E= 3.305633D-01 MO Center= 8.3D-01, 4.1D-07, 4.6D-07, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.469697 2 Br py 81 -2.397138 2 Br pz 74 1.980171 2 Br py 75 -1.922027 2 Br pz 125 -1.360868 2 Br fyyy 127 -1.364362 2 Br fyzz 120 -1.348229 2 Br fxxy 126 1.324563 2 Br fyyz 128 1.320801 2 Br fzzz 121 1.308638 2 Br fxxz Vector 53 Occ=0.000000D+00 E= 4.409535D-01 MO Center= 1.3D-01, -2.1D-05, -2.2D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.454914 1 Pb s 79 -6.107472 2 Br px 34 -5.866980 1 Pb dxx 5 -5.133145 1 Pb s 37 -3.290262 1 Pb dyy 39 -3.288532 1 Pb dzz 103 2.892993 2 Br dxx 73 -2.710526 2 Br px 119 2.352210 2 Br fxxx 122 2.329672 2 Br fxyy Vector 54 Occ=0.000000D+00 E= 4.967773D-01 MO Center= -1.1D+00, 9.1D-06, 9.4D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 3.359307 1 Pb pz 17 3.261799 1 Pb py 52 -1.777691 1 Pb fxxz 51 -1.726134 1 Pb fxxy 59 -1.635900 1 Pb fzzz 56 -1.591843 1 Pb fyyy 57 -1.521285 1 Pb fyyz 58 -1.466920 1 Pb fyzz 21 -1.141013 1 Pb pz 20 -1.107901 1 Pb py Vector 55 Occ=0.000000D+00 E= 5.128543D-01 MO Center= -3.3D-01, 4.7D-06, 4.8D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.174722 1 Pb px 6 -3.673166 1 Pb s 65 -3.382985 2 Br s 79 3.011960 2 Br px 34 2.979792 1 Pb dxx 5 2.092554 1 Pb s 50 -2.082950 1 Pb fxxx 53 -1.274644 1 Pb fxyy 55 -1.274080 1 Pb fxzz 37 0.924414 1 Pb dyy Vector 56 Occ=0.000000D+00 E= 5.418288D-01 MO Center= -1.0D+00, 2.4D-07, 2.3D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.246254 1 Pb py 18 -3.152049 1 Pb pz 51 -1.664408 1 Pb fxxy 58 -1.629556 1 Pb fyzz 52 1.616084 1 Pb fxxz 57 1.598476 1 Pb fyyz 56 -1.452859 1 Pb fyyy 59 1.405267 1 Pb fzzz 20 -1.022036 1 Pb py 21 0.992372 1 Pb pz Vector 57 Occ=0.000000D+00 E= 5.988103D-01 MO Center= 1.4D+00, 4.4D-05, 4.6D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.309296 2 Br dxz 105 -1.277026 2 Br dxz 98 1.260520 2 Br dxy 104 -1.229107 2 Br dxy 121 -1.150320 2 Br fxxz 120 -1.105762 2 Br fxxy 52 -0.833458 1 Pb fxxz 51 -0.799747 1 Pb fxxy 75 0.699623 2 Br pz 74 0.672871 2 Br py Vector 58 Occ=0.000000D+00 E= 5.991822D-01 MO Center= 1.1D+00, 2.8D-06, 2.4D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -1.196583 2 Br fxxy 98 1.176775 2 Br dxy 104 -1.180271 2 Br dxy 121 1.151266 2 Br fxxz 99 -1.130319 2 Br dxz 105 1.134064 2 Br dxz 51 -1.013772 1 Pb fxxy 52 0.976779 1 Pb fxxz 74 0.688371 2 Br py 75 -0.661965 2 Br pz Vector 59 Occ=0.000000D+00 E= 6.129167D-01 MO Center= 1.4D+00, -1.1D-06, -1.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.664368 1 Pb px 101 -1.762465 2 Br dyz 107 1.310515 2 Br dyz 65 -1.227653 2 Br s 79 1.207173 2 Br px 103 -1.138943 2 Br dxx 54 1.092852 1 Pb fxyz 53 -1.066776 1 Pb fxyy 55 -1.035254 1 Pb fxzz 97 0.931156 2 Br dxx Vector 60 Occ=0.000000D+00 E= 6.146920D-01 MO Center= 1.8D+00, -2.8D-06, -2.9D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.106359 2 Br dyy 102 -1.106388 2 Br dzz 106 -0.832294 2 Br dyy 108 0.831951 2 Br dzz 53 -0.484124 1 Pb fxyy 55 0.485237 1 Pb fxzz 88 -0.158365 2 Br dyy 90 0.158331 2 Br dzz 122 0.117025 2 Br fxyy 124 -0.116800 2 Br fxzz Vector 61 Occ=0.000000D+00 E= 6.195361D-01 MO Center= 1.3D+00, -1.6D-05, -1.7D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.914847 1 Pb px 6 2.839114 1 Pb s 79 1.696259 2 Br px 103 -1.667392 2 Br dxx 53 -1.488005 1 Pb fxyy 55 -1.490553 1 Pb fxzz 65 -1.481605 2 Br s 101 1.344344 2 Br dyz 97 1.278004 2 Br dxx 5 -1.134398 1 Pb s Vector 62 Occ=0.000000D+00 E= 6.600349D-01 MO Center= 9.9D-01, -3.5D-06, -3.6D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.246697 2 Br dxy 99 -1.212841 2 Br dxz 104 -1.010578 2 Br dxy 105 0.983110 2 Br dxz 120 0.883679 2 Br fxxy 121 -0.859793 2 Br fxxz 51 0.712521 1 Pb fxxy 74 -0.713330 2 Br py 52 -0.693310 1 Pb fxxz 75 0.693902 2 Br pz Vector 63 Occ=0.000000D+00 E= 6.606343D-01 MO Center= -1.8D-01, 1.9D-06, 2.2D-06, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.527699 1 Pb fxyy 55 -1.521917 1 Pb fxzz 122 -0.897765 2 Br fxyy 124 0.896234 2 Br fxzz 100 0.350465 2 Br dyy 102 -0.351246 2 Br dzz 106 -0.340446 2 Br dyy 108 0.335086 2 Br dzz 43 0.231802 1 Pb fxyy 45 -0.230891 1 Pb fxzz Vector 64 Occ=0.000000D+00 E= 6.610750D-01 MO Center= -1.4D-01, -4.7D-06, -5.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.006151 1 Pb fxyz 123 -1.772761 2 Br fxyz 6 -1.360616 1 Pb s 101 0.683717 2 Br dyz 107 -0.659249 2 Br dyz 5 0.570308 1 Pb s 16 -0.551209 1 Pb px 44 0.455369 1 Pb fxyz 65 0.415335 2 Br s 97 -0.332360 2 Br dxx Vector 65 Occ=0.000000D+00 E= 6.655833D-01 MO Center= 8.3D-01, -5.5D-06, -5.6D-06, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.120892 2 Br dxz 98 1.090737 2 Br dxy 121 1.011801 2 Br fxxz 120 0.984487 2 Br fxxy 105 -0.896391 2 Br dxz 104 -0.872307 2 Br dxy 52 0.769426 1 Pb fxxz 51 0.748747 1 Pb fxxy 75 -0.710818 2 Br pz 74 -0.691780 2 Br py Vector 66 Occ=0.000000D+00 E= 6.846885D-01 MO Center= -9.7D-01, -8.9D-08, -9.5D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.775026 1 Pb fyzz 57 1.637319 1 Pb fyyz 56 -0.340035 1 Pb fyyy 48 0.292888 1 Pb fyzz 59 -0.284424 1 Pb fzzz 47 0.271586 1 Pb fyyz 18 -0.242735 1 Pb pz 121 -0.240329 2 Br fxxz 17 -0.233583 1 Pb py 120 -0.231120 2 Br fxxy Vector 67 Occ=0.000000D+00 E= 6.849796D-01 MO Center= -9.9D-01, 2.7D-07, 2.8D-07, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.388860 1 Pb fyyz 58 -1.235457 1 Pb fyzz 59 -0.733826 1 Pb fzzz 56 0.693186 1 Pb fyyy 17 -0.321511 1 Pb py 18 0.309930 1 Pb pz 47 0.206849 1 Pb fyyz 120 -0.193070 2 Br fxxy 126 0.190788 2 Br fyyz 121 0.185525 2 Br fxxz Vector 68 Occ=0.000000D+00 E= 7.655475D-01 MO Center= 1.1D+00, -3.4D-05, -3.5D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 6.915957 2 Br s 6 5.030085 1 Pb s 73 4.029165 2 Br px 97 -2.627968 2 Br dxx 119 -2.427638 2 Br fxxx 64 -2.178241 2 Br s 70 2.106207 2 Br px 66 2.069325 2 Br s 5 -1.945696 1 Pb s 79 1.880152 2 Br px Vector 69 Occ=0.000000D+00 E= 7.847810D-01 MO Center= 2.1D+00, 3.8D-06, 3.9D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 -1.897982 2 Br fyzz 126 1.821867 2 Br fyyz 125 0.626391 2 Br fyyy 128 -0.600455 2 Br fzzz 117 0.270765 2 Br fyzz 116 -0.259744 2 Br fyyz 58 0.125493 1 Pb fyzz 57 -0.119201 1 Pb fyyz 115 -0.091027 2 Br fyyy 118 0.087422 2 Br fzzz Vector 70 Occ=0.000000D+00 E= 7.847987D-01 MO Center= 2.1D+00, 3.8D-06, 3.9D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.888153 2 Br fyyz 127 1.811011 2 Br fyzz 128 -0.636232 2 Br fzzz 125 -0.611331 2 Br fyyy 116 -0.272418 2 Br fyyz 117 -0.261581 2 Br fyzz 57 -0.142755 1 Pb fyyz 58 -0.138276 1 Pb fyzz 118 0.089353 2 Br fzzz 115 0.085566 2 Br fyyy Vector 71 Occ=0.000000D+00 E= 8.042415D-01 MO Center= 1.5D+00, 2.1D-06, 2.2D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.944659 2 Br fxyy 124 -1.945132 2 Br fxzz 53 0.801818 1 Pb fxyy 55 -0.802503 1 Pb fxzz 112 -0.251734 2 Br fxyy 114 0.251141 2 Br fxzz 43 0.179253 1 Pb fxyy 45 -0.179419 1 Pb fxzz 106 -0.115930 2 Br dyy 108 0.115209 2 Br dzz Vector 72 Occ=0.000000D+00 E= 8.045541D-01 MO Center= 1.5D+00, 2.6D-06, 2.7D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 3.873484 2 Br fxyz 54 1.598951 1 Pb fxyz 6 -1.126075 1 Pb s 65 -0.681570 2 Br s 5 0.500596 1 Pb s 113 -0.499932 2 Br fxyz 73 -0.371031 2 Br px 44 0.356527 1 Pb fxyz 34 0.324052 1 Pb dxx 39 0.280552 1 Pb dzz Vector 73 Occ=0.000000D+00 E= 8.788451D-01 MO Center= 2.5D+00, -4.1D-05, -4.2D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 27.456767 1 Pb s 65 24.533669 2 Br s 5 -11.606772 1 Pb s 64 -7.466646 2 Br s 37 -6.978218 1 Pb dyy 39 -6.979171 1 Pb dzz 34 -6.600291 1 Pb dxx 97 -6.195514 2 Br dxx 100 -6.139972 2 Br dyy 102 -6.140452 2 Br dzz Vector 74 Occ=0.000000D+00 E= 9.226055D-01 MO Center= -5.1D-01, -1.8D-05, -1.8D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 61.236264 1 Pb s 5 -27.663751 1 Pb s 34 -16.543879 1 Pb dxx 37 -15.587517 1 Pb dyy 39 -15.592019 1 Pb dzz 65 -4.386622 2 Br s 73 3.583124 2 Br px 31 -3.420721 1 Pb dyy 28 -3.394631 1 Pb dxx 33 -3.410999 1 Pb dzz Vector 75 Occ=0.000000D+00 E= 9.365551D-01 MO Center= 1.3D+00, 1.8D-04, 1.8D-04, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.820957 2 Br pz 74 5.647427 2 Br py 121 -3.896833 2 Br fxxz 120 -3.780167 2 Br fxxy 72 3.072094 2 Br pz 71 2.980517 2 Br py 126 -2.511018 2 Br fyyz 128 -2.511519 2 Br fzzz 125 -2.436812 2 Br fyyy 127 -2.436231 2 Br fyzz Vector 76 Occ=0.000000D+00 E= 9.396468D-01 MO Center= 1.4D+00, 6.2D-07, 1.3D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.210925 2 Br py 75 -5.053246 2 Br pz 120 -3.787707 2 Br fxxy 121 3.673829 2 Br fxxz 71 2.745915 2 Br py 72 -2.662818 2 Br pz 125 -2.172897 2 Br fyyy 127 -2.174507 2 Br fyzz 126 2.108611 2 Br fyyz 128 2.106898 2 Br fzzz Vector 77 Occ=0.000000D+00 E= 9.579666D-01 MO Center= 1.6D+00, -8.2D-05, -8.4D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 5.495747 2 Br pz 74 5.329230 2 Br py 126 -3.144969 2 Br fyyz 128 -3.139295 2 Br fzzz 125 -3.044218 2 Br fyyy 127 -3.050370 2 Br fyzz 72 2.914029 2 Br pz 71 2.825739 2 Br py 81 2.540479 2 Br pz 80 2.463652 2 Br py Vector 78 Occ=0.000000D+00 E= 9.602199D-01 MO Center= 1.8D+00, -2.4D-06, -2.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.089597 2 Br py 75 -5.907641 2 Br pz 125 -3.396741 2 Br fyyy 127 -3.390782 2 Br fyzz 126 3.288751 2 Br fyyz 128 3.295305 2 Br fzzz 71 3.227632 2 Br py 72 -3.131190 2 Br pz 80 2.758965 2 Br py 81 -2.676424 2 Br pz Vector 79 Occ=0.000000D+00 E= 9.721740D-01 MO Center= -1.1D+00, 1.3D-05, 1.3D-05, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.692012 1 Pb s 65 -6.967143 2 Br s 5 -5.346044 1 Pb s 73 -3.763374 2 Br px 37 -3.092168 1 Pb dyy 39 -3.093593 1 Pb dzz 16 2.496364 1 Pb px 70 -2.021389 2 Br px 119 1.875889 2 Br fxxx 53 -1.857794 1 Pb fxyy Vector 80 Occ=0.000000D+00 E= 9.852197D-01 MO Center= -1.1D+00, 9.6D-07, 9.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.491177 1 Pb dyy 33 -1.487739 1 Pb dzz 39 0.838948 1 Pb dzz 37 -0.826975 1 Pb dyy 25 -0.712934 1 Pb dyy 27 0.712408 1 Pb dzz 124 0.219092 2 Br fxzz 122 -0.216757 2 Br fxyy 106 0.111696 2 Br dyy 108 -0.111038 2 Br dzz Vector 81 Occ=0.000000D+00 E= 9.891044D-01 MO Center= -1.1D+00, 1.3D-06, 1.3D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.007957 1 Pb s 5 -3.947030 1 Pb s 32 -2.959294 1 Pb dyz 37 -2.365773 1 Pb dyy 39 -2.310496 1 Pb dzz 34 -2.290648 1 Pb dxx 38 1.674943 1 Pb dyz 26 1.410330 1 Pb dyz 28 -0.592744 1 Pb dxx 33 -0.562488 1 Pb dzz Vector 82 Occ=0.000000D+00 E= 1.023832D+00 MO Center= -9.9D-01, -2.1D-06, -2.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.183582 1 Pb dxz 29 2.114118 1 Pb dxy 36 -1.473973 1 Pb dxz 75 1.475348 2 Br pz 35 -1.426708 1 Pb dxy 74 1.429134 2 Br py 24 -1.007242 1 Pb dxz 23 -0.975264 1 Pb dxy 121 -0.857291 2 Br fxxz 81 0.829526 2 Br pz Vector 83 Occ=0.000000D+00 E= 1.027591D+00 MO Center= -1.1D+00, -4.4D-07, -4.3D-07, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.225375 1 Pb dxy 30 -2.154818 1 Pb dxz 35 -1.622744 1 Pb dxy 36 1.571647 1 Pb dxz 74 1.213396 2 Br py 75 -1.174237 2 Br pz 23 -1.004842 1 Pb dxy 24 0.972922 1 Pb dxz 80 0.757162 2 Br py 81 -0.732955 2 Br pz Vector 84 Occ=0.000000D+00 E= 1.050845D+00 MO Center= 1.5D+00, -1.3D-05, -1.4D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 7.678077 2 Br px 73 7.599741 2 Br px 6 -6.340097 1 Pb s 122 -6.290685 2 Br fxyy 124 -6.291349 2 Br fxzz 34 4.548111 1 Pb dxx 70 4.034864 2 Br px 103 -4.046558 2 Br dxx 16 3.804302 1 Pb px 65 3.612042 2 Br s Vector 85 Occ=0.000000D+00 E= 1.215924D+00 MO Center= 3.1D-01, -1.1D-05, -1.2D-05, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.893998 1 Pb s 5 -8.755829 1 Pb s 37 -4.797771 1 Pb dyy 39 -4.798219 1 Pb dzz 34 -4.648311 1 Pb dxx 16 2.785253 1 Pb px 73 -2.552147 2 Br px 119 1.887798 2 Br fxxx 31 -1.876433 1 Pb dyy 33 -1.876555 1 Pb dzz Vector 86 Occ=0.000000D+00 E= 1.516432D+00 MO Center= -1.1D+00, -3.0D-06, -3.1D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.114692 1 Pb pz 14 3.992183 1 Pb py 52 -3.366861 1 Pb fxxz 59 -3.358351 1 Pb fzzz 57 -3.336165 1 Pb fyyz 51 -3.266564 1 Pb fxxy 56 -3.258951 1 Pb fyyy 58 -3.234741 1 Pb fyzz 18 2.748977 1 Pb pz 17 2.666993 1 Pb py Vector 87 Occ=0.000000D+00 E= 1.537274D+00 MO Center= -1.1D+00, -3.6D-08, -2.3D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.040605 1 Pb py 15 -3.920163 1 Pb pz 58 -3.379256 1 Pb fyzz 51 -3.360040 1 Pb fxxy 56 -3.360506 1 Pb fyyy 57 3.280320 1 Pb fyyz 52 3.259937 1 Pb fxxz 59 3.259847 1 Pb fzzz 17 2.818509 1 Pb py 18 -2.734631 1 Pb pz Vector 88 Occ=0.000000D+00 E= 1.544916D+00 MO Center= 1.9D+00, -7.1D-06, -7.3D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 58.962217 2 Br s 64 -17.702703 2 Br s 97 -17.335019 2 Br dxx 100 -17.205922 2 Br dyy 102 -17.205870 2 Br dzz 6 14.059437 1 Pb s 103 -7.951609 2 Br dxx 106 -7.633343 2 Br dyy 108 -7.633285 2 Br dzz 66 6.171975 2 Br s Vector 89 Occ=0.000000D+00 E= 1.595995D+00 MO Center= -3.1D-01, -5.0D-06, -5.1D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 14.996679 2 Br s 6 7.391835 1 Pb s 13 5.074136 1 Pb px 50 -4.603797 1 Pb fxxx 64 -4.622825 2 Br s 97 -4.583216 2 Br dxx 53 -4.444056 1 Pb fxyy 55 -4.443364 1 Pb fxzz 16 4.248397 1 Pb px 100 -4.179582 2 Br dyy Vector 90 Occ=0.000000D+00 E= 1.970613D+00 MO Center= 1.2D+00, 1.0D-05, 1.1D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.341985 2 Br dxy 110 -1.313095 2 Br fxxy 93 -1.304341 2 Br dxz 98 -1.289789 2 Br dxy 111 1.276243 2 Br fxxz 99 1.253608 2 Br dxz 41 -0.932529 1 Pb fxxy 42 0.906372 1 Pb fxxz 120 0.859741 2 Br fxxy 121 -0.835617 2 Br fxxz Vector 91 Occ=0.000000D+00 E= 1.973635D+00 MO Center= 1.3D+00, 2.0D-05, 2.0D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.398073 2 Br dxz 92 1.358851 2 Br dxy 99 -1.343807 2 Br dxz 98 -1.306107 2 Br dxy 111 -1.289902 2 Br fxxz 110 -1.253733 2 Br fxxy 42 -0.883902 1 Pb fxxz 41 -0.859104 1 Pb fxxy 121 0.839315 2 Br fxxz 120 0.815773 2 Br fxxy Vector 92 Occ=0.000000D+00 E= 1.974045D+00 MO Center= 2.0D+00, 1.9D-06, 1.8D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.312481 2 Br dyy 96 -1.312345 2 Br dzz 100 -1.254572 2 Br dyy 102 1.254669 2 Br dzz 112 -0.791192 2 Br fxyy 114 0.791156 2 Br fxzz 106 0.505398 2 Br dyy 108 -0.505293 2 Br dzz 122 0.495376 2 Br fxyy 124 -0.495556 2 Br fxzz Vector 93 Occ=0.000000D+00 E= 1.974162D+00 MO Center= 2.0D+00, 1.7D-05, 1.7D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.617814 2 Br dyz 101 -2.502911 2 Br dyz 113 -1.622622 2 Br fxyz 123 1.016681 2 Br fxyz 107 1.008485 2 Br dyz 89 -0.764090 2 Br dyz 44 0.334630 1 Pb fxyz 6 0.233311 1 Pb s 54 -0.175396 1 Pb fxyz 5 -0.091537 1 Pb s Vector 94 Occ=0.000000D+00 E= 1.983205D+00 MO Center= 1.5D+00, -2.8D-05, -2.9D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.587505 1 Pb s 113 -4.616086 2 Br fxyz 123 2.949614 2 Br fxyz 44 1.986982 1 Pb fxyz 5 -1.907035 1 Pb s 65 -1.634047 2 Br s 34 -1.419523 1 Pb dxx 37 -1.372392 1 Pb dyy 39 -1.368666 1 Pb dzz 54 -0.912775 1 Pb fxyz Vector 95 Occ=0.000000D+00 E= 1.983434D+00 MO Center= 1.5D+00, -2.2D-05, -2.2D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.333675 2 Br fxyy 114 -2.333723 2 Br fxzz 122 -1.491844 2 Br fxyy 124 1.491794 2 Br fxzz 43 -0.992404 1 Pb fxyy 45 0.992406 1 Pb fxzz 53 0.454975 1 Pb fxyy 55 -0.454973 1 Pb fxzz 94 0.391104 2 Br dyy 96 -0.391083 2 Br dzz Vector 96 Occ=0.000000D+00 E= 2.015021D+00 MO Center= 2.0D+00, 5.8D-06, 5.6D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.538837 2 Br fyzz 116 -2.278734 2 Br fyyz 127 -1.644645 2 Br fyzz 126 1.473755 2 Br fyyz 115 -0.836663 2 Br fyyy 118 0.748868 2 Br fzzz 125 0.556261 2 Br fyyy 128 -0.500314 2 Br fzzz 48 0.291298 1 Pb fyzz 47 -0.262099 1 Pb fyyz Vector 97 Occ=0.000000D+00 E= 2.015027D+00 MO Center= 2.0D+00, 3.8D-06, 4.2D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 2.527374 2 Br fyyz 117 2.265175 2 Br fyzz 126 -1.654457 2 Br fyyz 127 -1.485329 2 Br fyzz 118 -0.848033 2 Br fzzz 115 -0.762296 2 Br fyyy 128 0.546402 2 Br fzzz 125 0.488665 2 Br fyyy 47 0.284999 1 Pb fyyz 48 0.254741 1 Pb fyzz Vector 98 Occ=0.000000D+00 E= 2.018630D+00 MO Center= 7.8D-01, -2.1D-05, -2.2D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 47.120892 1 Pb s 5 -16.341231 1 Pb s 65 -14.230806 2 Br s 34 -12.044924 1 Pb dxx 37 -11.571521 1 Pb dyy 39 -11.572361 1 Pb dzz 73 7.482844 2 Br px 4 -4.737222 1 Pb s 100 4.702443 2 Br dyy 102 4.700055 2 Br dzz Vector 99 Occ=0.000000D+00 E= 2.045232D+00 MO Center= 1.9D+00, 4.1D-06, 4.2D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -1.497677 2 Br dxy 92 1.455747 2 Br dxy 99 1.456929 2 Br dxz 93 -1.416141 2 Br dxz 120 -1.412883 2 Br fxxy 121 1.374470 2 Br fxxz 74 1.218376 2 Br py 110 1.194904 2 Br fxxy 75 -1.185086 2 Br pz 111 -1.162538 2 Br fxxz Vector 100 Occ=0.000000D+00 E= 2.046203D+00 MO Center= 1.9D+00, 2.4D-05, 2.5D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 -1.458698 2 Br fxxz 99 -1.444478 2 Br dxz 120 -1.419085 2 Br fxxy 93 1.401064 2 Br dxz 98 -1.405290 2 Br dxy 92 1.363054 2 Br dxy 111 1.297697 2 Br fxxz 110 1.262339 2 Br fxxy 75 1.161734 2 Br pz 74 1.130349 2 Br py Vector 101 Occ=0.000000D+00 E= 2.063123D+00 MO Center= -9.8D-01, 1.5D-07, 1.5D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.908604 1 Pb fyzz 47 1.720818 1 Pb fyyz 58 -1.120311 1 Pb fyzz 57 -1.016722 1 Pb fyyz 46 -0.654157 1 Pb fyyy 49 -0.592413 1 Pb fzzz 117 -0.326725 2 Br fyzz 56 0.324253 1 Pb fyyy 59 0.287192 1 Pb fzzz 116 -0.286638 2 Br fyyz Vector 102 Occ=0.000000D+00 E= 2.063190D+00 MO Center= -9.8D-01, 7.7D-08, 7.7D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.939071 1 Pb fyyz 48 -1.752543 1 Pb fyzz 57 -1.041523 1 Pb fyyz 58 0.934139 1 Pb fyzz 49 -0.624760 1 Pb fzzz 46 0.561639 1 Pb fyyy 116 -0.434159 2 Br fyyz 59 0.403636 1 Pb fzzz 117 0.399233 2 Br fyzz 56 -0.370297 1 Pb fyyy Vector 103 Occ=0.000000D+00 E= 2.089606D+00 MO Center= -3.3D-01, 8.8D-07, 9.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.889208 1 Pb fxyy 45 -1.889656 1 Pb fxzz 112 1.373042 2 Br fxyy 114 -1.370386 2 Br fxzz 53 -1.149375 1 Pb fxyy 55 1.145221 1 Pb fxzz 122 -1.021468 2 Br fxyy 124 1.025422 2 Br fxzz 44 0.161975 1 Pb fxyz 100 -0.132132 2 Br dyy Vector 104 Occ=0.000000D+00 E= 2.089887D+00 MO Center= -3.3D-01, 6.7D-07, 6.9D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.067814 1 Pb s 44 -3.775023 1 Pb fxyz 113 -2.728086 2 Br fxyz 54 2.290287 1 Pb fxyz 123 2.036133 2 Br fxyz 5 -1.729771 1 Pb s 37 -1.242587 1 Pb dyy 39 -1.237554 1 Pb dzz 34 -1.225298 1 Pb dxx 65 -1.027483 2 Br s Vector 105 Occ=0.000000D+00 E= 2.131390D+00 MO Center= -6.4D-02, -1.2D-05, -1.3D-05, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 97.964157 1 Pb s 5 -31.933777 1 Pb s 37 -23.681691 1 Pb dyy 39 -23.682588 1 Pb dzz 34 -22.800317 1 Pb dxx 65 -10.536521 2 Br s 4 -10.191187 1 Pb s 28 -10.073908 1 Pb dxx 31 -9.997799 1 Pb dyy 33 -9.997336 1 Pb dzz Vector 106 Occ=0.000000D+00 E= 2.199474D+00 MO Center= 3.4D-02, -1.0D-06, -1.0D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.604581 1 Pb fxxy 110 -1.599986 2 Br fxxy 120 1.578793 2 Br fxxy 42 -1.560512 1 Pb fxxz 111 1.555910 2 Br fxxz 121 -1.535480 2 Br fxxz 51 -1.182214 1 Pb fxxy 52 1.149753 1 Pb fxxz 115 0.487574 2 Br fyyy 117 0.481809 2 Br fyzz Vector 107 Occ=0.000000D+00 E= 2.201183D+00 MO Center= 1.4D+00, 8.4D-06, 8.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 40.970359 1 Pb s 5 -13.472519 1 Pb s 34 -10.498677 1 Pb dxx 37 -10.154319 1 Pb dyy 39 -10.154587 1 Pb dzz 65 -5.632715 2 Br s 4 -4.647731 1 Pb s 28 -4.647998 1 Pb dxx 31 -4.213527 1 Pb dyy 33 -4.213386 1 Pb dzz Vector 108 Occ=0.000000D+00 E= 2.204424D+00 MO Center= -4.7D-02, -3.7D-07, -3.8D-07, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.640741 1 Pb fxxz 121 1.608985 2 Br fxxz 41 1.595647 1 Pb fxxy 120 1.564706 2 Br fxxy 111 -1.465304 2 Br fxxz 110 -1.425172 2 Br fxxy 52 -1.195308 1 Pb fxxz 51 -1.162447 1 Pb fxxy 75 -0.588778 2 Br pz 74 -0.572277 2 Br py Vector 109 Occ=0.000000D+00 E= 2.283979D+00 MO Center= 2.1D+00, -1.6D-07, -1.6D-07, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 19.545651 2 Br pz 74 18.982197 2 Br py 72 11.180571 2 Br pz 71 10.858262 2 Br py 78 -6.483216 2 Br pz 77 -6.296319 2 Br py 126 -6.204764 2 Br fyyz 128 -6.205300 2 Br fzzz 125 -6.026444 2 Br fyyy 127 -6.025824 2 Br fyzz Vector 110 Occ=0.000000D+00 E= 2.286403D+00 MO Center= 2.1D+00, 1.4D-08, 1.5D-08, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 19.531606 2 Br py 75 -18.968538 2 Br pz 71 11.173155 2 Br py 72 -10.851049 2 Br pz 77 -6.480738 2 Br py 78 6.293909 2 Br pz 125 -6.200373 2 Br fyyy 127 -6.201434 2 Br fyzz 126 6.022722 2 Br fyyz 128 6.021600 2 Br fzzz Vector 111 Occ=0.000000D+00 E= 2.370458D+00 MO Center= 1.1D+00, -2.6D-06, -2.7D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 22.377069 2 Br px 70 12.816135 2 Br px 122 -8.388186 2 Br fxyy 124 -8.388433 2 Br fxzz 76 -7.609760 2 Br px 119 -6.984680 2 Br fxxx 109 -6.824099 2 Br fxxx 79 5.990510 2 Br px 112 -5.849077 2 Br fxyy 114 -5.848798 2 Br fxzz Vector 112 Occ=0.000000D+00 E= 2.414452D+00 MO Center= 8.8D-01, 8.6D-07, 8.8D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 16.991367 2 Br px 6 -14.489926 1 Pb s 65 12.240016 2 Br s 70 9.661253 2 Br px 119 -6.432877 2 Br fxxx 5 5.735335 1 Pb s 112 -5.524477 2 Br fxyy 114 -5.524960 2 Br fxzz 76 -5.460295 2 Br px 122 -4.230505 2 Br fxyy Vector 113 Occ=0.000000D+00 E= 4.074765D+00 MO Center= -1.1D+00, 2.2D-07, 2.2D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.987170 1 Pb pz 14 5.808707 1 Pb py 52 -3.195891 1 Pb fxxz 57 -3.193829 1 Pb fyyz 59 -3.204993 1 Pb fzzz 51 -3.100623 1 Pb fxxy 56 -3.109783 1 Pb fyyy 58 -3.097596 1 Pb fyzz 42 -2.484003 1 Pb fxxz 47 -2.492902 1 Pb fyyz Vector 114 Occ=0.000000D+00 E= 4.085448D+00 MO Center= -1.1D+00, 1.5D-08, 1.7D-08, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.037263 1 Pb py 15 -5.857405 1 Pb pz 58 -3.253764 1 Pb fyzz 51 -3.229781 1 Pb fxxy 56 -3.241505 1 Pb fyyy 57 3.157974 1 Pb fyyz 52 3.133568 1 Pb fxxz 59 3.144577 1 Pb fzzz 41 -2.498853 1 Pb fxxy 46 -2.495352 1 Pb fyyy Vector 115 Occ=0.000000D+00 E= 4.144191D+00 MO Center= -1.0D+00, -8.8D-07, -9.1D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.728964 1 Pb px 50 -4.932522 1 Pb fxxx 53 -4.933223 1 Pb fxyy 55 -4.932764 1 Pb fxzz 6 -4.615646 1 Pb s 40 -3.564649 1 Pb fxxx 43 -3.581724 1 Pb fxyy 45 -3.582149 1 Pb fxzz 16 3.272101 1 Pb px 73 -2.777045 2 Br px Vector 116 Occ=0.000000D+00 E= 4.407207D+00 MO Center= 1.7D+00, 1.6D-04, 1.6D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 31.784696 2 Br px 70 16.990082 2 Br px 109 -11.482797 2 Br fxxx 112 -11.469531 2 Br fxyy 114 -11.469563 2 Br fxzz 122 -8.056861 2 Br fxyy 124 -8.056828 2 Br fxzz 119 -7.975330 2 Br fxxx 76 -7.366196 2 Br px 65 6.315601 2 Br s Vector 117 Occ=0.000000D+00 E= 4.441322D+00 MO Center= 2.1D+00, -3.1D-04, -3.2D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 27.220572 2 Br pz 74 26.443540 2 Br py 72 14.532228 2 Br pz 71 14.117394 2 Br py 111 -9.856860 2 Br fxxz 116 -9.882226 2 Br fyyz 118 -9.881989 2 Br fzzz 110 -9.575489 2 Br fxxy 115 -9.599891 2 Br fyyy 117 -9.600156 2 Br fyzz Vector 118 Occ=0.000000D+00 E= 4.442858D+00 MO Center= 2.1D+00, -1.8D-07, 3.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 27.244623 2 Br py 75 -26.466901 2 Br pz 71 14.545928 2 Br py 72 -14.130701 2 Br pz 110 -9.862867 2 Br fxxy 115 -9.889002 2 Br fyyy 117 -9.888636 2 Br fyzz 111 9.581322 2 Br fxxz 116 9.606328 2 Br fyyz 118 9.606722 2 Br fzzz Vector 119 Occ=0.000000D+00 E= 4.476030D+00 MO Center= 2.3D+00, 1.5D-04, 1.6D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 25.090159 2 Br px 70 13.462474 2 Br px 109 -8.901021 2 Br fxxx 112 -8.921407 2 Br fxyy 114 -8.921415 2 Br fxzz 119 -6.703855 2 Br fxxx 122 -6.600410 2 Br fxyy 124 -6.600400 2 Br fxzz 76 -5.992334 2 Br px 62 -5.604224 2 Br s Vector 120 Occ=0.000000D+00 E= 5.115561D+00 MO Center= -9.7D-01, 2.1D-08, 2.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 80.463487 1 Pb s 4 -29.212618 1 Pb s 37 -19.309938 1 Pb dyy 39 -19.310228 1 Pb dzz 34 -18.820227 1 Pb dxx 5 -16.479928 1 Pb s 3 13.289063 1 Pb s 28 -11.172675 1 Pb dxx 31 -11.053670 1 Pb dyy 33 -11.053333 1 Pb dzz Vector 121 Occ=0.000000D+00 E= 9.185049D+00 MO Center= 2.1D+00, 5.2D-08, 5.4D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 46.274343 2 Br s 65 41.246979 2 Br s 62 35.889666 2 Br s 64 -20.618834 2 Br s 97 -18.442385 2 Br dxx 100 -18.330352 2 Br dyy 102 -18.330335 2 Br dzz 91 -13.230511 2 Br dxx 94 -13.286269 2 Br dyy 96 -13.286277 2 Br dzz Vector 122 Occ=0.000000D+00 E= 1.533491D+01 MO Center= -1.0D+00, 1.5D-08, 1.5D-08, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 44.356598 1 Pb s 6 -36.926109 1 Pb s 5 29.293991 1 Pb s 3 -19.023383 1 Pb s 22 -16.192012 1 Pb dxx 25 -16.177552 1 Pb dyy 27 -16.177538 1 Pb dzz 37 8.833222 1 Pb dyy 39 8.833252 1 Pb dzz 34 8.603329 1 Pb dxx Vector 123 Occ=0.000000D+00 E= 3.922043D+01 MO Center= -1.1D+00, 1.2D-10, -1.8D-10, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.176670 1 Pb py 15 -1.143411 1 Pb pz 8 -1.031661 1 Pb py 9 1.002500 1 Pb pz 41 -0.705381 1 Pb fxxy 46 -0.704527 1 Pb fyyy 48 -0.704432 1 Pb fyzz 42 0.685443 1 Pb fxxz 47 0.684512 1 Pb fyyz 49 0.684616 1 Pb fzzz Vector 124 Occ=0.000000D+00 E= 3.922499D+01 MO Center= -1.1D+00, 8.7D-09, 9.0D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.175316 1 Pb pz 14 1.142096 1 Pb py 9 -1.031667 1 Pb pz 8 -1.002507 1 Pb py 42 -0.704973 1 Pb fxxz 47 -0.704219 1 Pb fyyz 49 -0.704129 1 Pb fzzz 41 -0.685047 1 Pb fxxy 46 -0.684224 1 Pb fyyy 48 -0.684322 1 Pb fyzz Vector 125 Occ=0.000000D+00 E= 3.924675D+01 MO Center= -1.1D+00, 1.8D-09, 1.9D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.718766 1 Pb px 7 -1.439669 1 Pb px 6 -1.382758 1 Pb s 40 -1.011261 1 Pb fxxx 43 -1.011374 1 Pb fxyy 45 -1.011377 1 Pb fxzz 10 0.927176 1 Pb px 50 -0.924838 1 Pb fxxx 53 -0.926238 1 Pb fxyy 55 -0.926234 1 Pb fxzz Vector 126 Occ=0.000000D+00 E= 5.697168D+01 MO Center= -1.1D+00, -4.8D-09, -4.8D-09, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.886022 1 Pb s 5 25.632600 1 Pb s 22 -14.744197 1 Pb dxx 25 -14.739234 1 Pb dyy 27 -14.739232 1 Pb dzz 6 -14.559969 1 Pb s 2 -14.150204 1 Pb s 3 -10.625218 1 Pb s 1 6.409479 1 Pb s 37 3.478922 1 Pb dyy Vector 127 Occ=0.000000D+00 E= 7.866221D+01 MO Center= 2.1D+00, 3.6D-11, 3.7D-11, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 26.586784 2 Br s 85 -15.974337 2 Br dxx 88 -15.973360 2 Br dyy 90 -15.973360 2 Br dzz 61 15.313786 2 Br s 64 13.081903 2 Br s 63 5.270119 2 Br s 91 -4.103122 2 Br dxx 94 -4.108958 2 Br dyy 96 -4.108958 2 Br dzz Vector 128 Occ=0.000000D+00 E= 1.326009D+02 MO Center= -1.1D+00, 2.6D-10, 2.6D-10, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 13.202475 1 Pb s 5 11.028916 1 Pb s 2 -7.499483 1 Pb s 22 -6.372590 1 Pb dxx 25 -6.370931 1 Pb dyy 27 -6.370931 1 Pb dzz 6 -5.115732 1 Pb s 1 4.916577 1 Pb s 3 -4.034915 1 Pb s 37 1.221704 1 Pb dyy Task times cpu: 42.1s wall: 44.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-157284.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 59 is plotted max element 0.198453401599979 Task times cpu: 0.6s wall: 0.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-157284.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 60 is plotted max element 0.193605037560808 Task times cpu: 0.6s wall: 0.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-157284.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 57 is plotted max element 0.174834635678833 Task times cpu: 0.6s wall: 0.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-157284.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 58 is plotted max element 0.162569547307955 Task times cpu: 0.6s wall: 0.9s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1.05e+04 1.05e+04 3.53e+05 3.58e+04 2.75e+04 1959 0 1.27e+04 number of processes/call -8.61e+12 1.48e+12 6.98e+13 0.00e+00 0.00e+00 bytes total: 1.71e+09 1.99e+08 4.02e+08 0.00e+00 0.00e+00 1.01e+05 bytes remote: 1.37e+09 1.29e+08 3.42e+08 -1.08e+03 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1754424 bytes MA_summarize_allocated_blocks: starting scan ... heap block 'bqdata q', handle 94, address 0x10d22648: type of elements: double precision number of elements: 224 address of client space: 0x10d226c0 index for client space: 8290401 total number of bytes: 1920 heap block 'bqdata c', handle 93, address 0x10d210d8: type of elements: double precision number of elements: 672 address of client space: 0x10d21140 index for client space: 8289713 total number of bytes: 5488 MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 2 0 maximum number of blocks 41 70 current total bytes 7408 0 maximum total bytes 333800 50483784 maximum total K-bytes 334 50484 maximum total M-bytes 1 51 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 645.8s wall: 705.9s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME