<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Dec 16 2021 11:12:10) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-05T21:32:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.25193613105708</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.984</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        y3="1.58808583"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.22222222"
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                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.55555555"
                        y3="3.97021464"
                        yFract="0.55555556"
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                        zFract="0.0000"/>
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                        xFract="0.22222222"
                        y3="6.35234339"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="8.2519361"
                        xFract="0.55555555"
                        y3="6.35234339"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.10702881"/>
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.10702881"/>
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                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.24589255"
                        zFract="0.10702881"/>
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                        xFract="1.0000"
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                        yFract="0.33333333"
                        z3="2.24589255"
                        zFract="0.10702881"/>
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                        xFract="0.33333333"
                        y3="2.38212874"
                        yFract="0.33333333"
                        z3="2.24589255"
                        zFract="0.10702881"/>
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                        y3="2.38212874"
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                        zFract="0.10702881"/>
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                        xFract="1.0000"
                        y3="4.76425756"
                        yFract="0.66666667"
                        z3="2.24589255"
                        zFract="0.10702881"/>
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                        x3="5.50129075"
                        xFract="0.33333333"
                        y3="4.76425756"
                        yFract="0.66666667"
                        z3="2.24589255"
                        zFract="0.10702881"/>
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                        id="a18"
                        x3="8.25193617"
                        xFract="0.66666667"
                        y3="4.76425756"
                        yFract="0.66666667"
                        z3="2.24589255"
                        zFract="0.10702881"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="1.37532268"
                        xFract="0.11111111"
                        y3="0.79404291"
                        yFract="0.11111111"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a20"
                        x3="4.1259681"
                        xFract="0.44444445"
                        y3="0.79404291"
                        yFract="0.11111111"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a21"
                        x3="6.87661344"
                        xFract="0.77777778"
                        y3="0.79404291"
                        yFract="0.11111111"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a22"
                        x3="2.7506454"
                        xFract="0.11111111"
                        y3="3.17617173"
                        yFract="0.44444445"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a23"
                        x3="5.50129074"
                        xFract="0.44444444"
                        y3="3.17617173"
                        yFract="0.44444445"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a24"
                        x3="8.25193616"
                        xFract="0.77777778"
                        y3="3.17617173"
                        yFract="0.44444445"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a25"
                        x3="4.12596809"
                        xFract="0.11111111"
                        y3="5.55830047"
                        yFract="0.77777778"
                        z3="4.4917851"
                        zFract="0.21405762"/>
                  <atom elementType="Pd"
                        id="a26"
                        x3="6.87661343"
                        xFract="0.44444444"
                        y3="5.55830047"
                        yFract="0.77777778"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a27"
                        x3="9.62725885"
                        xFract="0.77777778"
                        y3="5.55830047"
                        yFract="0.77777778"
                        z3="4.4917851"
                        zFract="0.21405762"/>
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                        id="a28"
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                        y3="1.58808583"
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                        z3="6.73767765"
                        zFract="0.32108643"/>
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                        y3="1.58808583"
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                        z3="6.73767765"
                        zFract="0.32108643"/>
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                        xFract="0.88888889"
                        y3="3.97021464"
                        yFract="0.55555556"
                        z3="6.73767765"
                        zFract="0.32108643"/>
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                        x3="4.12596808"
                        xFract="0.22222222"
                        y3="3.97021464"
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                        zFract="0.32108643"/>
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               </bondArray>
               <formula concise="C2HCu9O2Pd36">
                  <atomArray count="2 1 9 2 36" elementType="C H Cu O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4459.054200000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">480.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Pd 04Jan2005|PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Pd Cu C O H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">106.42 63.55 12.01 16.00 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 11.00 4.00 6.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">36 9 2 1 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                        x3="3.77040017"
                        xFract="0.25922665"
                        y3="2.82545709"
                        yFract="0.39536865"
                        z3="11.82016969"
                        zFract="0.5632944"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
               </bondArray>
               <formula concise="C2HCu9O2Pd36">
                  <atomArray count="2 1 9 2 36" elementType="C H Cu O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4459.054200000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
