<?xml version="1.0" encoding="UTF-8"?>
<cml xmlns="http://www.xml-cml.org/schema" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="CMLComp">
 <metadataList>
  <metadata content="Siesta" name="siesta:Program"/>
  <metadata content="NO_VERSION_LABEL_AVAILABLE" name="siesta:Version"/>
  <metadata content=" ---- " name="siesta:Arch"/>
  <metadata content=" -O3 -march=native -fallow-argument-mismatch; " name="siesta:Flags"/>
  <metadata content=" ---- " name="siesta:PPFlags"/>
  <metadata content="2026-03-25T11-59-20" name="siesta:StartTime"/>
  <metadata content="7e2745f0-284a-11f1-75ae-b335ed9ef59f" name="siesta:run_UUID"/>
  <metadata content="Parallel" name="siesta:Mode"/>
  <metadata content="        32" name="siesta:Nodes"/>
  <metadata content="false" name="siesta:NetCDF"/>
 </metadataList>
 <propertyList dictRef="siesta:xc" title="XC.Mix">
  <propertyList id="01">
   <property dictRef="siesta:xc_func" title="Functional">
    <scalar>GGA
    </scalar>
   </property>
   <property dictRef="siesta:xc_auth" title="Authors">
    <scalar>PBE
    </scalar>
   </property>
   <property dictRef="siesta:weight_ex" title="Weight(Ex)">
    <scalar dataType="xsd:double">1                                                                                                   
    </scalar>
   </property>
   <property dictRef="siesta:weight_ec" title="Weight(Ec)">
    <scalar dataType="xsd:double">1                                                                                                   
    </scalar>
   </property>
  </propertyList>
 </propertyList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001" x3="   -1.32839058                               " y3="   -1.57796053                               " z3="    0.75929400                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="   -0.58296839                               " y3="   -0.68730188                               " z3="   -1.39199542                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    0.52288963                               " y3="   -0.06012139                               " z3="   -0.76486010                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="   -1.48149354                               " y3="   -1.46854345                               " z3="   -0.64644903                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    1.32791480                               " y3="    0.78638911                               " z3="   -1.58568361                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   -0.26117151                               " y3="   -0.88957272                               " z3="    1.39973470                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   -2.40751914                               " y3="   -2.50475434                               " z3="    1.79451324                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   -0.16559410                               " y3="   -0.94457377                               " z3="    2.49969009                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="    1.49929255                               " y3="    0.37249884                               " z3="    1.14499527                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="   -2.31792572                               " y3="   -1.98569509                               " z3="   -1.15068686                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="    0.66575927                               " y3="   -0.15361548                               " z3="    0.64705256                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="   -0.70243111                               " y3="   -0.56039819                               " z3="   -2.48311792                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   -3.21941268                               " y3="   -2.98526994                               " z3="    0.80612759                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    2.58287334                               " y3="    0.87029262                               " z3="   -1.45579884                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    3.33889602                               " y3="   -0.05280721                               " z3="   -0.67312589                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    4.01308342                               " y3="   -2.31608572                               " z3="   -0.02336201                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    5.30692193                               " y3="   -0.38190070                               " z3="    0.74869027                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    3.13611428                               " y3="   -1.45966667                               " z3="   -0.70596829                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    6.15586149                               " y3="    0.03199300                               " z3="    1.32264338                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    4.45880933                               " y3="    0.46877304                               " z3="    0.02287425                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="    5.08985316                               " y3="   -1.78510240                               " z3="    0.73592677                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="    5.60871466                               " y3="   -3.97620457                               " z3="    1.42605619                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    4.62809215                               " y3="    1.55990946                               " z3="   -0.00353002                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="    3.86206361                               " y3="   -3.40938688                               " z3="   -0.07295624                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    2.29472134                               " y3="   -1.87481901                               " z3="   -1.28827822                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="    6.21371323                               " y3="   -2.77386482                               " z3="    1.65939533                               "/>
   </atomArray>
  <formula convention="iupac:inchi" inline="InChI=1/12C.2N.2S.10H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;11;15;16;17;18;20;21;5;14;7;26;8;9;10;12;13;19;22;23;24;25/rA:26nC0C0C0C0N0C0S0H0H0H0C0H0H0N0C0C0C0C0H0C0C0H0H0H0H0S0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3284,-1.578,.7593;-.583,-.6873,-1.392;.5229,-.0601,-.7649;-1.4815,-1.4685,-.6464;1.3279,.7864,-1.5857;-.2612,-.8896,1.3997;-2.4075,-2.5048,1.7945;-.1656,-.9446,2.4997;1.4993,.3725,1.145;-2.3179,-1.9857,-1.1507;.6658,-.1536,.6471;-.7024,-.5604,-2.4831;-3.2194,-2.9853,.8061;2.5829,.8703,-1.4558;3.3389,-.0528,-.6731;4.0131,-2.3161,-.0234;5.3069,-.3819,.7487;3.1361,-1.4597,-.706;6.1559,.032,1.3226;4.4588,.4688,.0229;5.0899,-1.7851,.7359;5.6087,-3.9762,1.4261;4.6281,1.5599,-.0035;3.8621,-3.4094,-.073;2.2947,-1.8748,-1.2883;6.2137,-2.7739,1.6594;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  3.401451688200E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  0.000000000000E+00  2.950184909800E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  0.000000000000E+00  0.000000000000E+00  2.789274666100E+01
   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>molecule
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter dictRef="siesta:sname" name="SystemName">
   <scalar dataType="xsd:string">
   </scalar>
  </parameter>
  <parameter dictRef="siesta:slabel" name="SystemLabel">
   <scalar dataType="xsd:string">siesta
   </scalar>
  </parameter>
  <parameter dictRef="siesta:verbosity" name="LongOutput">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ns" title="NumberOfSpecies">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">4
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">2
   </scalar>
  </parameter>
  <parameter dictRef="siesta:matel_nrtab" name="MatelNRTAB">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter dictRef="siesta:g2max" name="MeshCutOff">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">300                                                                                                 
   </scalar>
  </parameter>
  <parameter dictRef="siesta:NetCharge" name="NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0                                                                                                   
   </scalar>
  </parameter>
  <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter dictRef="siesta:minscf" name="MinSCFIterations">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:mix" name="DM.MixSCF1">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.250000000000                                                                                      
   </scalar>
  </parameter>
  <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:nkick" name="DM.NumberKick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqHarrisConv" name="SCF.Harris.Converge">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:Harris_tolerance" name="SCF.Harris.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqDMConv" name="SCF.DM.Converge">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dDtol" name="SCF.DM.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqEDMConv" name="SCF.EDM.Converge">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:EDM_tolerance" name="SCF.EDM.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqHConv" name="SCF.H.Converge">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dHtol" name="SCF.H.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqEnergyConv" name="SCF.FreeE.Converge">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dEtol" name="SCF.FreeE.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dftd3" name="DFTD3">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.190000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:fixspin" name="FixSpin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:totalspin" name="TotalSpin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0                                                                                                   
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">CG
   </scalar>
  </parameter>
  <parameter name="MD.UseSaveCG">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="MD.NumCGSteps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MD.Steps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MD.MaxCGDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxForceTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr">0.777869753825E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList dictRef="siesta:kpoints" title="k-points">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000"/>
  <property dictRef="siesta:kcutoff">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">7.38009999991                                                                                       
   </scalar>
  </property>
  <property dictRef="siesta:kscell">
  <!--In matrix, row (first) index is fastest-->
   <matrix columns="3" dataType="xsd:integer" rows="3" units="cmlUnits:countable">
           1           0           0
           0           1           0
           0           0           1
   </matrix>
  </property>
  <property dictRef="siesta:kdispl">
   <array dataType="xsd:double" size="3">
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
   </array>
  </property>
 </propertyList>
 <module dictRef="Geom. Optim" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001" x3="   -1.32839058                               " y3="   -1.57796053                               " z3="    0.75929400                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="   -0.58296839                               " y3="   -0.68730188                               " z3="   -1.39199542                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    0.52288963                               " y3="   -0.06012139                               " z3="   -0.76486010                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="   -1.48149354                               " y3="   -1.46854345                               " z3="   -0.64644903                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    1.32791480                               " y3="    0.78638911                               " z3="   -1.58568361                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   -0.26117151                               " y3="   -0.88957272                               " z3="    1.39973470                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   -2.40751914                               " y3="   -2.50475434                               " z3="    1.79451324                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   -0.16559410                               " y3="   -0.94457377                               " z3="    2.49969009                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="    1.49929255                               " y3="    0.37249884                               " z3="    1.14499527                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="   -2.31792572                               " y3="   -1.98569509                               " z3="   -1.15068686                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="    0.66575927                               " y3="   -0.15361548                               " z3="    0.64705256                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="   -0.70243111                               " y3="   -0.56039819                               " z3="   -2.48311792                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   -3.21941268                               " y3="   -2.98526994                               " z3="    0.80612759                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    2.58287334                               " y3="    0.87029262                               " z3="   -1.45579884                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    3.33889602                               " y3="   -0.05280721                               " z3="   -0.67312589                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    4.01308342                               " y3="   -2.31608572                               " z3="   -0.02336201                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    5.30692193                               " y3="   -0.38190070                               " z3="    0.74869027                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    3.13611428                               " y3="   -1.45966667                               " z3="   -0.70596829                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    6.15586149                               " y3="    0.03199300                               " z3="    1.32264338                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    4.45880933                               " y3="    0.46877304                               " z3="    0.02287425                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="    5.08985316                               " y3="   -1.78510240                               " z3="    0.73592677                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="    5.60871466                               " y3="   -3.97620457                               " z3="    1.42605619                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    4.62809215                               " y3="    1.55990946                               " z3="   -0.00353002                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="    3.86206361                               " y3="   -3.40938688                               " z3="   -0.07295624                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    2.29472134                               " y3="   -1.87481901                               " z3="   -1.28827822                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="    6.21371323                               " y3="   -2.77386482                               " z3="    1.65939533                               "/>
   </atomArray>
  <formula convention="iupac:inchi" inline="InChI=1/12C.2N.2S.10H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;11;15;16;17;18;20;21;5;14;7;26;8;9;10;12;13;19;22;23;24;25/rA:26nC0C0C0C0N0C0S0H0H0H0C0H0H0N0C0C0C0C0H0C0C0H0H0H0H0S0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3284,-1.578,.7593;-.583,-.6873,-1.392;.5229,-.0601,-.7649;-1.4815,-1.4685,-.6464;1.3279,.7864,-1.5857;-.2612,-.8896,1.3997;-2.4075,-2.5048,1.7945;-.1656,-.9446,2.4997;1.4993,.3725,1.145;-2.3179,-1.9857,-1.1507;.6658,-.1536,.6471;-.7024,-.5604,-2.4831;-3.2194,-2.9853,.8061;2.5829,.8703,-1.4558;3.3389,-.0528,-.6731;4.0131,-2.3161,-.0234;5.3069,-.3819,.7487;3.1361,-1.4597,-.706;6.1559,.032,1.3226;4.4588,.4688,.0229;5.0899,-1.7851,.7359;5.6087,-3.9762,1.4261;4.6281,1.5599,-.0035;3.8621,-3.4094,-.073;2.2947,-1.8748,-1.2883;6.2137,-2.7739,1.6594;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  1.799970000007E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  1.561170000013E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  0.000000000000E+00  1.476019999983E+01
   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar dictRef="cml:a" title="a" units="units:angstrom                ">
   17.999700                                                                                           
   </scalar>
   <scalar dictRef="cml:b" title="b" units="units:angstrom                ">
   15.611700                                                                                           
   </scalar>
   <scalar dictRef="cml:c" title="c" units="units:angstrom                ">
   14.760200                                                                                           
   </scalar>
   <scalar dictRef="cml:alpha" title="alpha" units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar dictRef="cml:beta" title="beta" units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar dictRef="cml:gamma" title="gamma" units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property dictRef="siesta:no_u" title="Number of orbitals in unit cell">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">258
    </scalar>
   </property>
   <property dictRef="siesta:nnz" title="Number of non-zeros">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">49938
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property dictRef="siesta:ntm" title="Mesh">
    <array dataType="xsd:integer" size="3" units="cmlUnits:countable">
         192         180         160
    </array>
   </property>
   <property dictRef="siesta:g2max" title="Requested Cut-Off">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">300                                                                                                 
    </scalar>
   </property>
   <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">314.465922112                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-848.579829                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4398.972177                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">641.825587                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2117.333018                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-498.109148                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EbV">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Edftu">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-45.943288                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">11.232151                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ex">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-849.151619                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-83.286477                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-932.438096                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emeta">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emm">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3127.431805                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.071954                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.071954                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3127.4318055                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.9280844                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.3008866                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.0719537                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.0719537                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2730397                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3107.3212652                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0194023                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.2183040                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3106.2468885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3106.2468885                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7268409                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.6559254                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0612882                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.8140561                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.0270830                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.0270830                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5843473                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1245425                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0116950                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.7910304                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.0801527                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.0801527                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.4786665                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.2272185                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0220170                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.2063581                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1737250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1737250                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8785205                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1851007                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0040478                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0900992                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1815855                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1815855                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8511045                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1823738                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011363                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0559720                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1823172                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1823172                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.8545758                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1835027                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009839                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0137850                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1830293                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1830293                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2873290                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831523                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0006235                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0101856                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831080                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831080                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2858438                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831113                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000373                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0088774                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831097                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831097                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2855038                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831246                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001967                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0020998                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831183                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831183                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2838106                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831194                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000667                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0007050                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831189                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.2834159                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.183119                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.183119                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-941.876881                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.283416                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.183119                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix columns="26" dataType="xsd:double" rows="3" units="siestaUnits:evpa">
  3.402411703360E-03  6.932070449699E-03  2.913837715671E-03
 -1.142638516479E-02 -1.129785887030E-02 -1.397544421738E-02
  9.328388763002E-04  1.386529724616E-02 -1.210613262659E-02
 -6.481308086811E-03 -7.851962329873E-03 -8.788901543549E-03
  1.323751932080E-02 -7.426080675643E-03  9.552852870389E-03
  2.717900798338E-03  1.172394793845E-03  2.984540187398E-03
 -4.766676987352E-04  5.242520800848E-03  2.292962144416E-04
  6.112627595872E-03 -5.118723414831E-03 -5.449299772788E-03
  1.417332071830E-03 -1.736350661226E-03 -7.558904756810E-04
  8.571274239105E-03  1.553688504108E-02 -4.251598583536E-03
  3.497521819240E-03 -1.730611574854E-04 -1.118767270591E-03
  1.117172069573E-04 -7.722160465794E-03  1.127499420526E-02
  1.876494370737E-03  3.891164277106E-03  5.989983592128E-03
 -2.029228366285E-03  6.025610598843E-03  2.981803340010E-03
 -8.982550242476E-03  6.842832370819E-03 -7.986890878356E-03
  1.682196680686E-03  8.173212227486E-03 -5.684623178639E-03
  9.684233497995E-03  3.038694529391E-03  6.990425161685E-03
 -1.159452403617E-03 -8.953557054784E-03  1.452941457042E-02
 -5.339801423110E-03 -2.889232680125E-03 -2.293318962350E-03
 -3.844703458993E-03  1.235933791217E-02  7.338878075178E-03
 -4.146040769290E-03 -4.311701363433E-03 -1.865372072090E-03
  1.094614451547E-02 -6.718201398926E-03 -4.687031460030E-03
 -5.911813746223E-03 -2.095526728754E-03 -2.151448420231E-03
 -3.283520258346E-04 -6.572956110474E-03  6.203959817217E-03
 -4.170106412986E-04  5.358487980834E-03 -6.527481015271E-04
  4.634231579135E-03 -1.260937768006E-03  7.911142730676E-04
     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array dataType="xsd:double" size="3" units="siestaUnits:evpa">
  1.828113024836E-02  1.431019754863E-02  1.363245952825E-05
     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.155368850411E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.674768615120E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.155368850411E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stress" title="Stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix columns="3" dataType="xsd:double" rows="3" units="siestaUnits:evpa3">
  2.526060775940E-07  1.386577712129E-06 -8.973508716462E-07
  1.386757796885E-06  2.514619827090E-08 -9.577618364556E-09
 -8.991999439316E-07 -1.129253172225E-08  1.085363161685E-06
    </matrix>
   </property>
   <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
    <propertyList title="Unpolarized">
     <propertyList title="C">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">2s       2s      
        2py      2pz      2px      2py      2pz      2px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        1">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.88542922429                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.804286827671E-01  5.190243077722E-01  6.140369294923E-01  3.525410904271E-01
  4.927452761288E-01  3.021552968682E-01  5.529153592987E-01  4.120777473093E-01
  1.386127887931E-02  3.872132564165E-02  2.941112577130E-02  4.446245257912E-02
  3.304835135099E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        2">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78467337289                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.900587334729E-01  5.548229787515E-01  6.837252347512E-01  1.489884776620E-01
  5.755008462536E-01  2.616812660055E-01  6.979826453795E-01  3.647410309677E-01
  1.304228309172E-02  1.330363376523E-02  3.031667868962E-02  1.893438798293E-02
  3.157517612079E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        3">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.04333251011                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.358830129487E-01  4.863218500186E-01  6.837511068955E-01  4.894424103343E-01
  5.744006679220E-01  2.541368286373E-01  4.543983639291E-01  3.805937962622E-01
  2.520124767894E-02  4.548947621121E-02  3.720172875756E-02  4.564027312481E-02
  3.087174738651E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        4">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79806830954                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.828743167058E-01  5.511732837099E-01  6.355194024983E-01  4.338657306525E-01
  4.109002332765E-01  3.047330460963E-01  4.853426217468E-01  4.852983845345E-01
  8.595531099350E-03  2.834428569194E-02  2.581540537696E-02  3.153482567370E-02
  1.407124247534E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        6">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80614829386                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.891683096630E-01  5.484306806803E-01  7.167023704002E-01  1.456567649638E-01
  6.107652613682E-01  2.436712762447E-01  6.969489248144E-01  3.464402163002E-01
  1.425303268588E-02  1.308357519015E-02  3.267198008811E-02  1.967241369533E-02
  2.868348776552E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       11">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78249910207                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.897513583164E-01  5.548984480885E-01  6.033851835677E-01  4.172214613883E-01
  3.729843635297E-01  3.100215747840E-01  5.126792533326E-01  5.109454971103E-01
  1.099185186931E-02  2.684687454397E-02  2.598404458644E-02  3.213267070497E-02
  1.465652024385E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       15">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.04612075058                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.382453094170E-01  4.844717631246E-01  5.052313884452E-01  6.775367331608E-01
  5.700709694156E-01  4.417620574493E-01  2.614298682166E-01  3.833897655598E-01
  4.617032953074E-02  4.614455481651E-02  2.632743037150E-02  2.271331493860E-02
  4.262726613620E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       16">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80096374125                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.833903536059E-01  5.517308818541E-01  1.493910758443E-01  7.156549253114E-01
  6.142018564618E-01  6.944597207392E-01  2.430398171334E-01  3.397717085143E-01
  2.026746912465E-02  1.352335331913E-02  2.591265712993E-02  1.406285266620E-02
  3.555706954400E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       17">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80266663424                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.875803108007E-01  5.484059065830E-01  4.534930291725E-01  6.135541488623E-01
  4.050621387637E-01  4.799768788790E-01  3.192653311021E-01  4.881203066349E-01
  2.952067220343E-02  2.841670252361E-02  1.258842987819E-02  9.485588993439E-03
  2.719718984132E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       18">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78402846587                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.896794102097E-01  5.558210974145E-01  4.353164125577E-01  5.831161073075E-01
  3.744121157399E-01  5.007938032230E-01  3.256594234140E-01  5.084015816144E-01
  3.078718810747E-02  2.759427284289E-02  1.214702203201E-02  1.199009905492E-02
  2.830993234915E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       20">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78255372125                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.892106480639E-01  5.545391155799E-01  1.427201734347E-01  6.898407579333E-01
  5.762870128192E-01  7.035208091347E-01  2.565387631806E-01  3.629889544229E-01
  1.935147900469E-02  1.313383859867E-02  2.548597963496E-02  1.269940410342E-02
  3.623678534156E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       21">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.88476291331                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.800543719286E-01  5.193396652352E-01  3.717294934113E-01  6.036530781930E-01
  4.823360792797E-01  5.330380957089E-01  3.125479736772E-01  4.224860003909E-01
  4.259823850180E-02  3.647441538168E-02  3.049342699538E-02  1.611065053107E-02
  3.390142407193E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="N">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">2s       2s      
        2py      2pz      2px      2py      2pz      2px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        5">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.92821606226                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.935833649666E-01  4.604066187112E-01  1.026621593018E+00  1.121704614251E+00
  7.182500826286E-01  1.394241231562E-01  1.060652941696E-01  3.453538230702E-01
  3.333966507991E-02  9.781192392330E-03  1.380532232920E-02  3.382352478995E-02
  2.605684370186E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       14">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.92748137593                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.924799230324E-01  4.608669395288E-01  1.133277263731E+00  9.835057515629E-01
  7.493981858518E-01  1.178931275581E-01  1.411749884761E-01  3.320278782989E-01
  3.483489826728E-02  1.088776570554E-02  1.466995491015E-02  3.172209939788E-02
  2.474259961413E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="S">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">3s       3s      
        3py      3pz      3px      3py      3pz      3px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        7">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.81549288150                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  1.249498656749E+00  3.307574398703E-01  1.454230023175E+00  1.221057898836E+00
  1.106893117488E+00  5.052180538091E-02  1.065367000928E-01  1.479942536918E-01
  2.095297838837E-02  3.167548195510E-02  2.095998294003E-02  4.926276819126E-02
  2.515177474454E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       26">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.81591801037                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  1.249693280469E+00  3.305730683822E-01  6.870236159047E-01  1.641659694357E+00
  1.454525704363E+00  2.826753409464E-01 -9.469604384468E-03  3.129582567504E-02
  4.235496628519E-02  2.304728820489E-02  2.749456312405E-02  2.310614667153E-02
  3.193812037149E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="H">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="5">1s       1s      
        2Ppy     2Ppz     2Ppx    
       </array>
      </property>
      <propertyList title="atom        8">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24291710581                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.710228292465E-01  2.677129435150E-01  3.140590431672E-02  4.426633899222E-02
  2.850908973986E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        9">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24448105813                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.504070702629E-01  2.818870097835E-01  3.516693830648E-02  3.041360024517E-02
  4.660643953047E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       10">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24040005300                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.653643216902E-01  2.712239117084E-01  3.608533040238E-02  2.754531634090E-02
  4.018117285922E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       12">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23968900763                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.697585027925E-01  2.651973625743E-01  3.037535365576E-02  4.423040665195E-02
  3.012738195466E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       13">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.18828547670                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  7.283691463934E-01  3.269513375947E-01  4.400972331805E-02  4.518154265085E-02
  4.377372674043E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       19">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24410528009                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.727460912196E-01  2.668632072688E-01  2.784660185170E-02  3.662990450527E-02
  4.001947524280E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       22">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.18791406203                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  7.271549263577E-01  3.277120110282E-01  5.011631538362E-02  4.251841760994E-02
  4.041239165485E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       23">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23967931353                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.696617128604E-01  2.655390651022E-01  4.441603987452E-02  2.992448534266E-02
  3.013801034889E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       24">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23897898046                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.630644213137E-01  2.724831263954E-01  4.481451669879E-02  3.077499146154E-02
  2.784192459450E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       25">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24519429330                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.495751205661E-01  2.825874445987E-01  2.956406183572E-02  3.607999026837E-02
  4.738767603119E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <property dictRef="siesta:mull_total_charge" title="Total Charge">
      <scalar dataType="xsd:double" units="siestaUnits:e">80                                                                                                  
      </scalar>
     </property>
    </propertyList>
   </propertyList>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001" x3="   -1.32839058                               " y3="   -1.57796053                               " z3="    0.75929400                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="   -0.58296839                               " y3="   -0.68730188                               " z3="   -1.39199542                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    0.52288963                               " y3="   -0.06012139                               " z3="   -0.76486010                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="   -1.48149354                               " y3="   -1.46854345                               " z3="   -0.64644903                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    1.32791480                               " y3="    0.78638911                               " z3="   -1.58568361                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   -0.26117151                               " y3="   -0.88957272                               " z3="    1.39973470                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   -2.40751914                               " y3="   -2.50475434                               " z3="    1.79451324                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   -0.16559410                               " y3="   -0.94457377                               " z3="    2.49969009                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="    1.49929255                               " y3="    0.37249884                               " z3="    1.14499527                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="   -2.31792572                               " y3="   -1.98569509                               " z3="   -1.15068686                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="    0.66575927                               " y3="   -0.15361548                               " z3="    0.64705256                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="   -0.70243111                               " y3="   -0.56039819                               " z3="   -2.48311792                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   -3.21941268                               " y3="   -2.98526994                               " z3="    0.80612759                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    2.58287334                               " y3="    0.87029262                               " z3="   -1.45579884                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    3.33889602                               " y3="   -0.05280721                               " z3="   -0.67312589                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    4.01308342                               " y3="   -2.31608572                               " z3="   -0.02336201                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    5.30692193                               " y3="   -0.38190070                               " z3="    0.74869027                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    3.13611428                               " y3="   -1.45966667                               " z3="   -0.70596829                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    6.15586149                               " y3="    0.03199300                               " z3="    1.32264338                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    4.45880933                               " y3="    0.46877304                               " z3="    0.02287425                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="    5.08985316                               " y3="   -1.78510240                               " z3="    0.73592677                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="    5.60871466                               " y3="   -3.97620457                               " z3="    1.42605619                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    4.62809215                               " y3="    1.55990946                               " z3="   -0.00353002                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="    3.86206361                               " y3="   -3.40938688                               " z3="   -0.07295624                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    2.29472134                               " y3="   -1.87481901                               " z3="   -1.28827822                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="    6.21371323                               " y3="   -2.77386482                               " z3="    1.65939533                               "/>
   </atomArray>
  <formula convention="iupac:inchi" inline="InChI=1/12C.2N.2S.10H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;11;15;16;17;18;20;21;5;14;7;26;8;9;10;12;13;19;22;23;24;25/rA:26nC0C0C0C0N0C0S0H0H0H0C0H0H0N0C0C0C0C0H0C0C0H0H0H0H0S0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3284,-1.578,.7593;-.583,-.6873,-1.392;.5229,-.0601,-.7649;-1.4815,-1.4685,-.6464;1.3279,.7864,-1.5857;-.2612,-.8896,1.3997;-2.4075,-2.5048,1.7945;-.1656,-.9446,2.4997;1.4993,.3725,1.145;-2.3179,-1.9857,-1.1507;.6658,-.1536,.6471;-.7024,-.5604,-2.4831;-3.2194,-2.9853,.8061;2.5829,.8703,-1.4558;3.3389,-.0528,-.6731;4.0131,-2.3161,-.0234;5.3069,-.3819,.7487;3.1361,-1.4597,-.706;6.1559,.032,1.3226;4.4588,.4688,.0229;5.0899,-1.7851,.7359;5.6087,-3.9762,1.4261;4.6281,1.5599,-.0035;3.8621,-3.4094,-.073;2.2947,-1.8748,-1.2883;6.2137,-2.7739,1.6594;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  1.799970000007E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  1.561170000013E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  0.000000000000E+00  1.476019999983E+01
   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property dictRef="siesta:E_Fermi" title="Fermi Energy">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.28342                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:nkpoints" title="Number of k-points">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000"/>
    <property dictRef="siesta:eigenenergies">
     <array dataType="xsd:double" size="52" units="siestaUnits:ev">
 -2.493208128930E+01 -2.102326362186E+01 -2.085931200860E+01 -1.960073096340E+01
 -1.910508961526E+01 -1.807346525902E+01 -1.806561120468E+01 -1.784233556792E+01
 -1.702812437382E+01 -1.547496090275E+01 -1.476293000028E+01 -1.466676619749E+01
 -1.434510499968E+01 -1.342070279694E+01 -1.282229291585E+01 -1.159906186906E+01
 -1.142628736434E+01 -1.106246278093E+01 -1.091527586512E+01 -1.048801140102E+01
 -1.023640123537E+01 -9.958504009148E+00 -9.946899789871E+00 -9.395451408438E+00
 -9.201033636339E+00 -9.140986447367E+00 -8.889895095710E+00 -8.457276292146E+00
 -8.356357183818E+00 -7.946341601126E+00 -7.868482802674E+00 -7.807486872504E+00
 -7.766384613602E+00 -6.529248874997E+00 -6.470700018706E+00 -5.994033394442E+00
 -5.811022126742E+00 -4.866207052823E+00 -4.822539798186E+00 -3.966326120708E+00
 -2.229204671255E+00 -9.738467541156E-01 -6.772226811787E-01 -4.357299319320E-01
  1.067471965225E-01  1.831005943578E-01  2.145759545762E-01  1.795940708183E+00
  1.809272917540E+00  2.952479840289E+00  2.981232630248E+00  3.249437962527E+00
     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-941.876881                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">4398.972177                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">641.825587                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2069.402466                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-472.935006                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EbV">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Edftu">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-29.836887                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">5.718154                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ex">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-840.270192                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-83.115064                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-923.385256                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emeta">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emm">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.183119                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.183119                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.183119                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-941.8768808                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2069.4024665                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">8034.4348645                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Edftu">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ex">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-840.2701920                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-83.1150636                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-923.3852557                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-17880.4932200                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:EbV">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">5591.8580258                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:E_D3">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.1831189                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix columns="3" dataType="xsd:double" rows="3" units="siestaUnits:eV_Ang__3">
  3.436907770528E-06  1.886549903569E-05 -1.220917648944E-05
  1.886794923285E-05  3.421341444342E-07 -1.303111599445E-07
 -1.223433459714E-05 -1.536439281066E-07  1.476723410525E-05
   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property dictRef="siesta:cellvol" title="cell volume">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">4147.70352858                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:pressSol" title="Pressure of Solid">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-0.990491042347E-02                                                                                 
    </scalar>
   </property>
   <property dictRef="siesta:pressMol" title="Pressure of Molecule">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-0.751824646843E-02                                                                                 
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:dipol" title="Electric dipole">
   <array dataType="xsd:double" size="3" units="siestaUnits:Debye">
 -4.851406572469E-01 -2.582416489421E+00  1.481146965759E+00
   </array>
  </property>
  <propertyList dictRef="siesta:hirshfeld" title="Hirshfeld populations">
   <property dictRef="siesta:atom_net_charge" title="Atomic net charge">
    <array dataType="xsd:double" size="26" units="siestaUnits:|e|">
  5.256945987635E-04 -2.774879354018E-02  2.431968135506E-02 -3.992920936093E-02
 -4.707460727150E-02 -3.861545740444E-02  2.803802071117E-02  2.443800253637E-02
  2.135381730526E-02  2.321077076869E-02 -2.968885225887E-02  2.880843352197E-02
  3.199828269778E-02 -4.731434608724E-02  2.377709063413E-02 -3.789781546459E-02
 -4.056309661359E-02 -2.961719382303E-02  2.410523357958E-02 -2.713807759269E-02
  1.034703020926E-03  3.224651680763E-02  2.908633829665E-02  2.377380800208E-02
  2.071485291709E-02  2.812113565174E-02
    </array>
   </property>
   <property dictRef="siesta:atom_charge" title="Atomic population">
    <array dataType="xsd:double" size="26" units="siestaUnits:e">
  3.999474305401E+00  4.027748793540E+00  3.975680318645E+00  4.039929209361E+00
  5.047074607271E+00  4.038615457404E+00  5.971961979289E+00  9.755619974636E-01
  9.786461826947E-01  9.767892292313E-01  4.029688852259E+00  9.711915664780E-01
  9.680017173022E-01  5.047314346087E+00  3.976222909366E+00  4.037897815465E+00
  4.040563096614E+00  4.029617193823E+00  9.758947664204E-01  4.027138077593E+00
  3.998965296979E+00  9.677534831924E-01  9.709136617034E-01  9.762261919979E-01
  9.792851470829E-01  5.971878864348E+00
    </array>
   </property>
  </propertyList>
  <propertyList dictRef="siesta:voronoi" title="Voronoi populations">
   <property dictRef="siesta:atom_net_charge" title="Atomic net charge">
    <array dataType="xsd:double" size="26" units="siestaUnits:|e|">
 -1.478780930999E-02 -1.786978080249E-03  1.829141864014E-02 -1.266210468761E-02
 -4.819763777638E-02 -1.185026457219E-02  5.560396347903E-02  8.687406606367E-03
 -1.118863017531E-03 -2.716545251939E-03 -9.529912785791E-04  5.520953241313E-03
  5.231314564165E-03 -4.782215585243E-02  1.705923388095E-02 -1.035255836112E-02
 -1.367952571923E-02 -1.267045162789E-03  7.342421794272E-03 -8.686983646484E-04
 -1.346745787893E-02  5.881498528176E-03  5.915406910731E-03 -2.515727704862E-03
 -1.237380968079E-03  5.571514202729E-02
    </array>
   </property>
   <property dictRef="siesta:atom_charge" title="Atomic population">
    <array dataType="xsd:double" size="26" units="siestaUnits:e">
  4.014787809310E+00  4.001786978080E+00  3.981708581360E+00  4.012662104688E+00
  5.048197637776E+00  4.011850264572E+00  5.944396036521E+00  9.913125933936E-01
  1.001118863018E+00  1.002716545252E+00  4.000952991279E+00  9.944790467587E-01
  9.947686854358E-01  5.047822155852E+00  3.982940766119E+00  4.010352558361E+00
  4.013679525719E+00  4.001267045163E+00  9.926575782057E-01  4.000868698365E+00
  4.013467457879E+00  9.941185014718E-01  9.940845930893E-01  1.002515727705E+00
  1.001237380968E+00  5.944284857973E+00
    </array>
   </property>
  </propertyList>
 </module>
 <metadata content="2026-03-25T11-59-55" name="siesta:EndTime"/>
 <metadata content="Siesta-CML" name="dc:contributor"/>
</cml>
