<?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="2026-03-25T09-42-07" name="siesta:StartTime"/>
  <metadata content="52f694c0-2837-11f1-7105-468dd3f7786a" 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="   -2.50126866                               " y3="    0.03749639                               " z3="    0.12711454                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="   -0.27598037                               " y3="   -0.97746231                               " z3="    0.00914841                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    0.31346864                               " y3="    0.31672027                               " z3="    0.05247831                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="   -1.66688726                               " y3="   -1.11544071                               " z3="    0.04728666                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    1.70039352                               " y3="    0.55248815                               " z3="    0.04338744                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   -1.91615338                               " y3="    1.32969708                               " z3="    0.15461388                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   -4.23330407                               " y3="   -0.25330580                               " z3="    0.18953096                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   -2.55864531                               " y3="    2.22657839                               " z3="    0.21026013                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="   -0.02681264                               " y3="    2.45162206                               " z3="    0.14472120                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="   -2.13411957                               " y3="   -2.11755329                               " z3="    0.02263397                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="   -0.51867324                               " y3="    1.46264880                               " z3="    0.11652062                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="    0.41038323                               " y3="   -1.84260262                               " z3="   -0.04417732                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   -4.61915102                               " y3="    1.04886964                               " z3="    0.33789135                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    2.39449378                               " y3="   -0.52407439                               " z3="    0.03373583                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    3.78146874                               " y3="   -0.28782641                               " z3="    0.02708239                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    6.01084140                               " y3="   -1.30046864                               " z3="    0.04636190                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    5.76340254                               " y3="    1.14702932                               " z3="    0.00481182                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    4.61437789                               " y3="   -1.43555278                               " z3="    0.04234595                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    6.22240877                               " y3="    2.15247475                               " z3="   -0.01875341                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    4.37123826                               " y3="    1.00726562                               " z3="    0.00747333                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="    6.59733066                               " y3="   -0.00674912                               " z3="    0.02652587                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="    8.47083692                               " y3="    1.42620261                               " z3="    0.04258122                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    3.68435680                               " y3="    1.87410541                               " z3="   -0.00623105                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="    6.66354333                               " y3="   -2.19180841                               " z3="    0.06216186                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    4.12404531                               " y3="   -2.42577316                               " z3="    0.05430108                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="    8.35312561                               " y3="    0.06539476                               " z3="    0.01733724                               "/>
   </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:-2.5013,.0375,.1271;-.276,-.9775,.0091;.3135,.3167,.0525;-1.6669,-1.1154,.0473;1.7004,.5525,.0434;-1.9162,1.3297,.1546;-4.2333,-.2533,.1895;-2.5586,2.2266,.2103;-.0268,2.4516,.1447;-2.1341,-2.1176,.0226;-.5187,1.4626,.1165;.4104,-1.8426,-.0442;-4.6192,1.0489,.3379;2.3945,-.5241,.0337;3.7815,-.2878,.0271;6.0108,-1.3005,.0464;5.7634,1.147,.0048;4.6144,-1.4356,.0423;6.2224,2.1525,-.0188;4.3712,1.0073,.0075;6.5973,-.0067,.0265;8.4708,1.4262,.0426;3.6844,1.8741,-.0062;6.6635,-2.1918,.0622;4.124,-2.4258,.0543;8.3531,.0654,.0173;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  4.294631097000E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  0.000000000000E+00  2.750270703400E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  0.000000000000E+00  0.000000000000E+00  2.310304491700E+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">6.11280000002                                                                                       
   </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="   -2.50126866                               " y3="    0.03749639                               " z3="    0.12711454                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="   -0.27598037                               " y3="   -0.97746231                               " z3="    0.00914841                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    0.31346864                               " y3="    0.31672027                               " z3="    0.05247831                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="   -1.66688726                               " y3="   -1.11544071                               " z3="    0.04728666                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    1.70039352                               " y3="    0.55248815                               " z3="    0.04338744                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   -1.91615338                               " y3="    1.32969708                               " z3="    0.15461388                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   -4.23330407                               " y3="   -0.25330580                               " z3="    0.18953096                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   -2.55864531                               " y3="    2.22657839                               " z3="    0.21026013                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="   -0.02681264                               " y3="    2.45162206                               " z3="    0.14472120                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="   -2.13411957                               " y3="   -2.11755329                               " z3="    0.02263397                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="   -0.51867324                               " y3="    1.46264880                               " z3="    0.11652062                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="    0.41038323                               " y3="   -1.84260262                               " z3="   -0.04417732                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   -4.61915102                               " y3="    1.04886964                               " z3="    0.33789135                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    2.39449378                               " y3="   -0.52407439                               " z3="    0.03373583                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    3.78146874                               " y3="   -0.28782641                               " z3="    0.02708239                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    6.01084140                               " y3="   -1.30046864                               " z3="    0.04636190                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    5.76340254                               " y3="    1.14702932                               " z3="    0.00481182                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    4.61437789                               " y3="   -1.43555278                               " z3="    0.04234595                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    6.22240877                               " y3="    2.15247475                               " z3="   -0.01875341                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    4.37123826                               " y3="    1.00726562                               " z3="    0.00747333                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="    6.59733066                               " y3="   -0.00674912                               " z3="    0.02652587                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="    8.47083692                               " y3="    1.42620261                               " z3="    0.04258122                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    3.68435680                               " y3="    1.87410541                               " z3="   -0.00623105                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="    6.66354333                               " y3="   -2.19180841                               " z3="    0.06216186                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    4.12404531                               " y3="   -2.42577316                               " z3="    0.05430108                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="    8.35312561                               " y3="    0.06539476                               " z3="    0.01733724                               "/>
   </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:-2.5013,.0375,.1271;-.276,-.9775,.0091;.3135,.3167,.0525;-1.6669,-1.1154,.0473;1.7004,.5525,.0434;-1.9162,1.3297,.1546;-4.2333,-.2533,.1895;-2.5586,2.2266,.2103;-.0268,2.4516,.1447;-2.1341,-2.1176,.0226;-.5187,1.4626,.1165;.4104,-1.8426,-.0442;-4.6192,1.0489,.3379;2.3945,-.5241,.0337;3.7815,-.2878,.0271;6.0108,-1.3005,.0464;5.7634,1.147,.0048;4.6144,-1.4356,.0423;6.2224,2.1525,-.0188;4.3712,1.0073,.0075;6.5973,-.0067,.0265;8.4708,1.4262,.0426;3.6844,1.8741,-.0062;6.6635,-2.1918,.0622;4.124,-2.4258,.0543;8.3531,.0654,.0173;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  2.272620000017E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  1.455380000013E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  0.000000000000E+00  1.222560000004E+01
   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar dictRef="cml:a" title="a" units="units:angstrom                ">
   22.726200                                                                                           
   </scalar>
   <scalar dictRef="cml:b" title="b" units="units:angstrom                ">
   14.553800                                                                                           
   </scalar>
   <scalar dictRef="cml:c" title="c" units="units:angstrom                ">
   12.225600                                                                                           
   </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">44084
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property dictRef="siesta:ntm" title="Mesh">
    <array dataType="xsd:integer" size="3" units="cmlUnits:countable">
         240         160         128
    </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">302.957173109                                                                                       
    </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">-827.428838                                                                                         
     </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">641.556225                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">2119.997342                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-499.785463                                                                                         
     </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">-46.617002                                                                                          
     </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">11.334828                                                                                           
     </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">-849.648801                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-83.320331                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-932.969132                                                                                         
     </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">-3127.476437                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.455379                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.455379                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3127.4764369                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">1.9279456                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">5.8925470                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.4553792                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3105.4553792                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2159941                                                                                          
     </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">-3108.0144615                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0364639                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4.6095524                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3106.8032897                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3106.8032897                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.0531951                                                                                          
     </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">-3109.3043132                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0959984                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0080007                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.6011786                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.6011786                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.9478933                                                                                          
     </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">-3108.6545421                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0188433                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1.0661345                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.6439272                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.6439272                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.7871089                                                                                          
     </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">-3108.7957264                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0265768                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.4370092                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7542062                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7542062                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.6817811                                                                                          
     </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">-3108.7667694                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0105730                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0992343                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7646886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7646886                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.1444366                                                                                          
     </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">-3108.7667592                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0019256                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0457020                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7659156                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7659156                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5984822                                                                                          
     </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">-3108.7669913                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0011413                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0179611                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7665369                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7665369                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5941896                                                                                          
     </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">-3108.7667869                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0009406                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0087972                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666850                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5900552                                                                                          
     </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">-3108.7666912                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001803                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0056763                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666887                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666887                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5885872                                                                                          
     </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">-3108.7666970                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001648                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043728                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666939                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666939                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5888943                                                                                          
     </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">-3108.7666964                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0001348                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005507                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666954                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666954                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5879885                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666955                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000071                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0004058                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666955                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.7666955                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.5880156                                                                                          
     </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">-3108.766695                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.766695                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-933.879047                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3.588016                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.766695                                                                                        
     </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">
  7.613340943025E-04  1.020035087938E-02  1.238782574594E-02
 -1.351879245150E-03 -3.352388579865E-03  1.490092647960E-02
  3.868452085209E-03 -2.897891057382E-03 -4.309497166359E-03
 -1.027556590649E-03 -1.308684660704E-02 -4.730940426089E-03
 -6.251722359829E-03  6.252600349344E-03 -6.808915129228E-04
  1.267853679700E-02  1.011680143867E-02  2.682730351462E-03
  1.071535358214E-03 -2.138172343429E-03 -6.396058643384E-03
 -6.420757581598E-03 -6.434354599665E-03 -4.473475503891E-05
  1.814524502351E-03 -3.494768263701E-04 -4.008537303281E-03
  8.112241777017E-04  7.960404821075E-03  3.367138972094E-05
 -2.332575756058E-03 -7.390205037379E-03  1.316913173639E-02
  2.159877425774E-03  9.727680083680E-04  2.973377587736E-03
 -7.829790595492E-03  8.572225588277E-05 -1.286939058784E-02
 -9.130934048336E-04  6.705782814565E-03 -7.254421773654E-03
  9.736756608271E-03 -3.416984193977E-03  2.511292322414E-03
  4.692519397949E-03  1.005859576054E-03 -1.302630883205E-02
 -2.750195390696E-03  8.928873412059E-04 -7.396011257418E-03
 -1.044825393781E-02  3.198717893514E-03  6.910094375156E-03
  1.470172323924E-03 -5.972543284310E-03  1.020576741180E-02
 -1.871614240135E-04  3.409937939715E-03  6.481220642756E-03
 -6.376200614317E-03  3.946167777105E-03 -7.550399829226E-03
 -5.395859768847E-03  4.049336546398E-03 -5.111182510942E-03
  3.406726651484E-03 -8.977004894767E-03  1.913311869418E-03
 -3.549358647478E-03  7.146070420185E-04  1.097327361945E-03
  1.121808552528E-03  1.086902237346E-02  3.780255667649E-03
  1.756515982633E-02 -1.144149688883E-02  1.061626927990E-02
     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array dataType="xsd:double" size="3" units="siestaUnits:evpa">
  6.324222484261E-03  4.923602743745E-03  1.628482762368E-02
     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.175651598263E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.677199099633E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.175651598263E-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">
 -6.506631461494E-07 -1.155414886853E-07  2.500866535001E-08
 -1.181988130525E-07  1.392399295809E-06 -5.246218448147E-08
  2.502423730892E-08 -5.237471894384E-08  4.117732474914E-07
    </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">3.88273401870                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.806672272436E-01  5.211437108263E-01  3.800386542591E-01  7.600332475428E-01
  3.112887842968E-01  5.526383730432E-01  1.762166006475E-01  5.400470373055E-01
  4.039947954829E-02  3.065151084325E-02  2.901519066672E-03  3.796257920985E-02
  4.874529486456E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        2">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76738232369                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.874891708911E-01  5.562205774009E-01  3.018149519993E-01  7.677615070037E-01
  3.306983962050E-01  6.045703615565E-01  1.385564759919E-01  5.765207173405E-01
  4.010161469373E-02  1.467098714231E-02  1.469995341919E-03  2.291848594218E-02
  2.458908218104E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        3">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.09429344761                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.653324870511E-01  4.648136051102E-01  4.130319245168E-01  8.116273987035E-01
  6.088329918470E-01  5.183007937459E-01  1.541304764270E-01  3.777646481633E-01
  5.870991670472E-02  2.742000959427E-02  4.725379836630E-03  3.536751603075E-02
  5.423629988179E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        4">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80229121583                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.888472412025E-01  5.486789825755E-01  2.036253547266E-01  8.193063839322E-01
  4.457059042692E-01  6.506874624565E-01  1.403907462070E-01  4.968059022176E-01
  3.975216550299E-02  1.092663583314E-02  1.848163723610E-03  2.550128175339E-02
  3.021499143184E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        6">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79795716821                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.823311420127E-01  5.506966987837E-01  2.623051917231E-01  8.289815640061E-01
  3.888235843155E-01  6.035939493698E-01  1.408917081940E-01  5.333521510023E-01
  4.330834478268E-02  1.478052366242E-02  1.548685348088E-03  2.164695211084E-02
  2.569667290324E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       11">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76837423103                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.855386257819E-01  5.599571353071E-01  2.182908243964E-01  7.773578790941E-01
  3.990745466255E-01  6.575993874864E-01  1.348419143788E-01  5.312752424774E-01
  3.587807299466E-02  1.095242499132E-02  1.515851364940E-03  2.843218096458E-02
  2.766014516451E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       15">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.09426708438                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.659556138093E-01  4.647304084976E-01  4.130915019791E-01  8.128609293577E-01
  6.089665577924E-01  5.177939972387E-01  1.532341325245E-01  3.773526579160E-01
  5.873331161311E-02  2.743879010667E-02  4.588308131045E-03  3.534044189975E-02
  5.418043351088E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       16">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80300220301                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.867884975166E-01  5.480622965995E-01  2.648343384601E-01  8.290911534494E-01
  3.797765238344E-01  6.081363568317E-01  1.390646613360E-01  5.411838229714E-01
  4.287767075655E-02  1.463500191814E-02  1.588928994178E-03  2.175559340440E-02
  2.520735693481E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       17">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79738975766                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.835807909060E-01  5.516865644519E-01  2.023883145821E-01  8.213474300654E-01
  4.524734837073E-01  6.466271643881E-01  1.402760242606E-01  4.898292230911E-01
  4.002570080882E-02  1.106829592613E-02  1.587951246009E-03  2.548245678279E-02
  3.101635744264E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       18">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76691758281                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.854184197740E-01  5.593304330475E-01  2.172152978836E-01  7.778293155243E-01
  3.994990209654E-01  6.586942026255E-01  1.345232834642E-01  5.301076503877E-01
  3.576545181461E-02  1.099441740614E-02  1.324114343160E-03  2.844993284434E-02
  2.776604273047E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       20">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76924910164                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.877259511696E-01  5.568624859889E-01  3.014782299084E-01  7.694572732052E-01
  3.304803704281E-01  6.047257504998E-01  1.366019192252E-01  5.779921884941E-01
  4.023190442532E-02  1.465677545665E-02  1.468042278665E-03  2.295776751094E-02
  2.461044304708E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       21">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.88227456993                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.807029769300E-01  5.213351779379E-01  3.856488451595E-01  7.610151304295E-01
  3.035843960288E-01  5.483564175500E-01  1.751804916747E-01  5.459245222746E-01
  3.742481091321E-02  3.007672588465E-02  2.601143629208E-03  3.889655840335E-02
  5.152737311785E-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">4.89794759522                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.999171832285E-01  4.533514336498E-01  1.230637525882E+00  9.265339017644E-01
  5.824951683774E-01  1.421816160698E-01  1.030053567120E-01  4.432358542974E-01
  2.755936741452E-02  1.850540243343E-02  7.793090856574E-03  2.076369766771E-02
  4.196799686506E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       14">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.89777402729                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  9.000118189377E-01  4.533832030838E-01  1.230738312503E+00  9.262331270585E-01
  5.827199862470E-01  1.421975396840E-01  1.030281035584E-01  4.428612847193E-01
  2.758192734293E-02  1.850466241856E-02  7.798240268211E-03  2.076432447758E-02
  4.195149699382E-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">5.81039842668                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  1.248106326250E+00  3.322262626990E-01  9.604352285443E-01  1.795890964689E+00
  1.014037253038E+00  2.227583938695E-01 -2.791597407303E-02  1.163349482431E-01
  4.091173121379E-02  4.215723911931E-03  1.615769906697E-02  3.468583597836E-02
  5.255403324928E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       26">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.81108809998                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  1.247407480604E+00  3.323008542419E-01  8.304198833793E-01  1.809234117608E+00
  1.133399342396E+00  2.668448379180E-01 -3.186929601746E-02  7.490002377111E-02
  2.848284466993E-02  2.638180757875E-03  1.644201644015E-02  3.541743211593E-02
  6.547038209610E-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">1.24203108997                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.675634406653E-01  2.702928896269E-01  3.656601599555E-02  3.538439480960E-02
  3.222434887122E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        9">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24251838777                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.722155970106E-01  2.651787941430E-01  3.961915899656E-02  3.266329785769E-02
  3.284153976526E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       10">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24529064965                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.744675543667E-01  2.661931311746E-01  4.048084110624E-02  3.425274762078E-02
  2.989637538203E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       12">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.26096725837                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.729652137937E-01  2.659815251039E-01  3.606585777535E-02  2.984366036533E-02
  5.611100133212E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       13">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.18768249710                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  7.277022223384E-01  3.273629509662E-01  5.995029435245E-02  5.116901176393E-02
  2.149801768232E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       19">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24145122180                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.669720615766E-01  2.705606944555E-01  4.045342695858E-02  3.469470230807E-02
  2.877033650208E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       22">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.18765324287                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  7.271017504878E-01  3.277359625281E-01  6.203540467083E-02  5.132909242284E-02
  1.945103275878E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       23">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.26073416700                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.732451836272E-01  2.655125065541E-01  3.605156622407E-02  2.978639919930E-02
  5.613851139225E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       24">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24592556704                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.749335679672E-01  2.660397848432E-01  3.709236784222E-02  3.493851629970E-02
  3.292133008987E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       25">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24240506476                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.719928224487E-01  2.654194443221E-01  3.965167674847E-02  3.262810155557E-02
  3.271301968060E-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="   -2.50126866                               " y3="    0.03749639                               " z3="    0.12711454                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="   -0.27598037                               " y3="   -0.97746231                               " z3="    0.00914841                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    0.31346864                               " y3="    0.31672027                               " z3="    0.05247831                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="   -1.66688726                               " y3="   -1.11544071                               " z3="    0.04728666                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    1.70039352                               " y3="    0.55248815                               " z3="    0.04338744                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   -1.91615338                               " y3="    1.32969708                               " z3="    0.15461388                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   -4.23330407                               " y3="   -0.25330580                               " z3="    0.18953096                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   -2.55864531                               " y3="    2.22657839                               " z3="    0.21026013                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="   -0.02681264                               " y3="    2.45162206                               " z3="    0.14472120                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="   -2.13411957                               " y3="   -2.11755329                               " z3="    0.02263397                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="   -0.51867324                               " y3="    1.46264880                               " z3="    0.11652062                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="    0.41038323                               " y3="   -1.84260262                               " z3="   -0.04417732                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   -4.61915102                               " y3="    1.04886964                               " z3="    0.33789135                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    2.39449378                               " y3="   -0.52407439                               " z3="    0.03373583                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    3.78146874                               " y3="   -0.28782641                               " z3="    0.02708239                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    6.01084140                               " y3="   -1.30046864                               " z3="    0.04636190                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    5.76340254                               " y3="    1.14702932                               " z3="    0.00481182                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    4.61437789                               " y3="   -1.43555278                               " z3="    0.04234595                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    6.22240877                               " y3="    2.15247475                               " z3="   -0.01875341                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    4.37123826                               " y3="    1.00726562                               " z3="    0.00747333                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="    6.59733066                               " y3="   -0.00674912                               " z3="    0.02652587                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="    8.47083692                               " y3="    1.42620261                               " z3="    0.04258122                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    3.68435680                               " y3="    1.87410541                               " z3="   -0.00623105                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="    6.66354333                               " y3="   -2.19180841                               " z3="    0.06216186                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    4.12404531                               " y3="   -2.42577316                               " z3="    0.05430108                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="    8.35312561                               " y3="    0.06539476                               " z3="    0.01733724                               "/>
   </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:-2.5013,.0375,.1271;-.276,-.9775,.0091;.3135,.3167,.0525;-1.6669,-1.1154,.0473;1.7004,.5525,.0434;-1.9162,1.3297,.1546;-4.2333,-.2533,.1895;-2.5586,2.2266,.2103;-.0268,2.4516,.1447;-2.1341,-2.1176,.0226;-.5187,1.4626,.1165;.4104,-1.8426,-.0442;-4.6192,1.0489,.3379;2.3945,-.5241,.0337;3.7815,-.2878,.0271;6.0108,-1.3005,.0464;5.7634,1.147,.0048;4.6144,-1.4356,.0423;6.2224,2.1525,-.0188;4.3712,1.0073,.0075;6.5973,-.0067,.0265;8.4708,1.4262,.0426;3.6844,1.8741,-.0062;6.6635,-2.1918,.0622;4.124,-2.4258,.0543;8.3531,.0654,.0173;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  2.272620000017E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  1.455380000013E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  0.000000000000E+00  1.222560000004E+01
   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property dictRef="siesta:E_Fermi" title="Fermi Energy">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-3.58802                                                                                            
    </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">
 -2.472650082548E+01 -2.101512536775E+01 -2.074138033925E+01 -1.969695062035E+01
 -1.891240069439E+01 -1.800278575522E+01 -1.795500887737E+01 -1.790081960727E+01
 -1.667564389838E+01 -1.545763266093E+01 -1.465244745530E+01 -1.463319704621E+01
 -1.388677000628E+01 -1.324382689617E+01 -1.226747322668E+01 -1.164098353527E+01
 -1.122672903023E+01 -1.100042970528E+01 -1.059593625990E+01 -1.025562742884E+01
 -9.886233381842E+00 -9.856028741937E+00 -9.835765508778E+00 -9.695025726982E+00
 -9.342589794697E+00 -8.866878862169E+00 -8.795690679396E+00 -8.370120568005E+00
 -8.324327428742E+00 -7.897291037900E+00 -7.852665845696E+00 -7.672267909968E+00
 -7.556788633276E+00 -7.040843167472E+00 -6.211719575392E+00 -5.847545701432E+00
 -5.839367390836E+00 -5.021304156686E+00 -4.326798489973E+00 -4.214524811161E+00
 -2.301809178496E+00 -7.075439020101E-01 -6.929135497764E-01 -2.293620872951E-01
  1.712623359203E-01  1.924006689828E-01  6.361903327014E-01  1.817542477313E+00
  1.839165921531E+00  3.284634858156E+00  3.331740227338E+00  3.367555124603E+00
     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-933.879047                                                                                         
    </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">641.556225                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2070.578801                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-473.597075                                                                                         
    </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">-30.274719                                                                                          
    </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">5.688605                                                                                            
    </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">-840.635787                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-83.110568                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-923.746355                                                                                         
    </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">-3108.766695                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.766695                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-3108.766695                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-933.8790473                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">2070.5788012                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">7652.6614046                                                                                        
    </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">-840.6357871                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-83.1105680                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-923.7463551                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-17109.6450462                                                                                      
    </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">5201.3845000                                                                                        
    </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">-3108.7666955                                                                                       
    </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">
 -8.852792633880E-06 -1.572034386754E-06  3.402628990192E-07
 -1.608189410629E-06  1.894470633892E-05 -7.137899896180E-07
  3.404747679778E-07 -7.125999510062E-07  5.602504450718E-06
   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property dictRef="siesta:cellvol" title="cell volume">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">4043.64861449                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:pressSol" title="Pressure of Solid">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-0.838183394941E-02                                                                                 
    </scalar>
   </property>
   <property dictRef="siesta:pressMol" title="Pressure of Molecule">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-0.704150033741E-02                                                                                 
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:dipol" title="Electric dipole">
   <array dataType="xsd:double" size="3" units="siestaUnits:Debye">
 -1.001358839336E-01  8.399076213828E-01  7.924882226071E-02
   </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|">
  5.145406227254E-03 -2.450011955944E-02  2.308848581023E-02 -3.798472364812E-02
 -6.101007672344E-02 -4.137794130691E-02  3.298178496061E-02  2.247390348760E-02
  2.813337032488E-02  2.298931679700E-02 -2.173219085772E-02  1.943733795705E-02
  3.246068898087E-02 -6.081013393033E-02  2.306705617412E-02 -4.204217613325E-02
 -3.733900023523E-02 -2.160337411485E-02  2.222743026535E-02 -2.452586186897E-02
  5.215268360224E-03  3.249834532533E-02  1.933136355596E-02  2.317747772145E-02
  2.833134102848E-02  3.233194105334E-02
    </array>
   </property>
   <property dictRef="siesta:atom_charge" title="Atomic population">
    <array dataType="xsd:double" size="26" units="siestaUnits:e">
  3.994854593773E+00  4.024500119559E+00  3.976911514190E+00  4.037984723648E+00
  5.061010076723E+00  4.041377941307E+00  5.967018215039E+00  9.775260965124E-01
  9.718666296751E-01  9.770106832030E-01  4.021732190858E+00  9.805626620429E-01
  9.675393110191E-01  5.060810133930E+00  3.976932943826E+00  4.042042176133E+00
  4.037339000235E+00  4.021603374115E+00  9.777725697346E-01  4.024525861869E+00
  3.994784731640E+00  9.675016546747E-01  9.806686364440E-01  9.768225222785E-01
  9.716686589715E-01  5.967668058947E+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|">
 -6.701646153386E-03  3.267883641120E-03  2.247773501029E-02 -9.652132713910E-03
 -6.421837999197E-02 -1.742395866684E-02  5.986643477053E-02 -3.887973821804E-03
  6.475701806312E-03  5.992043051534E-03  4.299250580243E-03 -5.915287162517E-03
  6.584788744163E-03 -6.544688312957E-02  2.319874399623E-02 -1.676820573766E-02
 -9.080928582892E-03  2.263655753435E-03 -4.473403587229E-03  2.281665874106E-03
 -4.331317077422E-03  7.364579177791E-03 -5.711189695704E-03  6.044196660479E-03
  7.371695181006E-03  5.608799483214E-02
    </array>
   </property>
   <property dictRef="siesta:atom_charge" title="Atomic population">
    <array dataType="xsd:double" size="26" units="siestaUnits:e">
  4.006701646153E+00  3.996732116359E+00  3.977522264990E+00  4.009652132714E+00
  5.064218379992E+00  4.017423958667E+00  5.940133565229E+00  1.003887973822E+00
  9.935242981937E-01  9.940079569485E-01  3.995700749420E+00  1.005915287163E+00
  9.934152112558E-01  5.065446883130E+00  3.976801256004E+00  4.016768205738E+00
  4.009080928583E+00  3.997736344247E+00  1.004473403587E+00  3.997718334126E+00
  4.004331317077E+00  9.926354208222E-01  1.005711189696E+00  9.939558033395E-01
  9.926283048190E-01  5.943912005168E+00
    </array>
   </property>
  </propertyList>
 </module>
 <metadata content="2026-03-25T09-42-42" name="siesta:EndTime"/>
 <metadata content="Siesta-CML" name="dc:contributor"/>
</cml>
