<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-02T09:10:16.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.755124</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.816343</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="1.41684427"
                        xFract="0.12052993"
                        y3="1.46810273"
                        yFract="0.1665206"
                        z3="4.1132684"
                        zFract="0.20566342"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.38718872"
                        xFract="0.37321501"
                        y3="1.45286958"
                        yFract="0.16479277"
                        z3="4.0850432"
                        zFract="0.20425216"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.40901391"
                        xFract="0.63027952"
                        y3="1.45627507"
                        yFract="0.16517904"
                        z3="4.0990234"
                        zFract="0.20495117"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.29891005"
                        xFract="0.87612092"
                        y3="1.46848588"
                        yFract="0.16656406"
                        z3="4.1536736"
                        zFract="0.20768368"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.43998083"
                        xFract="0.12249814"
                        y3="4.4215756"
                        yFract="0.50152037"
                        z3="4.1417946"
                        zFract="0.20708973"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.35676376"
                        xFract="0.37062678"
                        y3="4.44555914"
                        yFract="0.50424072"
                        z3="4.1406248"
                        zFract="0.20703124"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.4070635"
                        xFract="0.6301136"
                        y3="4.41051497"
                        yFract="0.50026581"
                        z3="4.0835298"
                        zFract="0.20417649"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.31097011"
                        xFract="0.87714686"
                        y3="4.39751325"
                        yFract="0.49879108"
                        z3="4.1257904"
                        zFract="0.20628952"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.42019201"
                        xFract="0.12081472"
                        y3="7.36423162"
                        yFract="0.83529323"
                        z3="4.1208632"
                        zFract="0.20604316"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.3679169"
                        xFract="0.37157557"
                        y3="7.36452944"
                        yFract="0.83532701"
                        z3="4.1189572"
                        zFract="0.20594786"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.41617807"
                        xFract="0.63088897"
                        y3="7.38342498"
                        yFract="0.83747025"
                        z3="4.0856916"
                        zFract="0.20428458"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.30530155"
                        xFract="0.87666464"
                        y3="7.36213712"
                        yFract="0.83505566"
                        z3="4.135275"
                        zFract="0.20676375"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.74432504"
                        xFract="0.99908134"
                        y3="0.00521575"
                        yFract="0.0005916"
                        z3="6.2215676"
                        zFract="0.31107838"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.91990403"
                        xFract="0.24839415"
                        y3="0.04571644"
                        yFract="0.00518542"
                        z3="6.172003"
                        zFract="0.30860015"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.89837198"
                        xFract="0.50177029"
                        y3="0.02222662"
                        yFract="0.00252107"
                        z3="6.1406168"
                        zFract="0.30703084"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.82538422"
                        xFract="0.75076913"
                        y3="0.00501306"
                        yFract="0.00056861"
                        z3="6.2246582"
                        zFract="0.31123291"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.74171834"
                        xFract="0.99885959"
                        y3="2.93890493"
                        yFract="0.33334739"
                        z3="6.2237354"
                        zFract="0.31118677"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.89369904"
                        xFract="0.24616491"
                        y3="2.91412413"
                        yFract="0.33053661"
                        z3="6.1048128"
                        zFract="0.30524064"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.90929625"
                        xFract="0.50269961"
                        y3="2.92473486"
                        yFract="0.33174014"
                        z3="5.9893872"
                        zFract="0.29946936"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.84324307"
                        xFract="0.75228837"
                        y3="2.93867253"
                        yFract="0.33332103"
                        z3="6.1914628"
                        zFract="0.30957314"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="11.69428112"
                        xFract="0.99482414"
                        y3="5.87658888"
                        yFract="0.66655629"
                        z3="6.214564"
                        zFract="0.3107282"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.79536061"
                        xFract="0.23779933"
                        y3="5.9855185"
                        yFract="0.67891171"
                        z3="6.1543454"
                        zFract="0.30771727"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.96872028"
                        xFract="0.50775477"
                        y3="5.93984605"
                        yFract="0.67373128"
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                  <atom elementType="Au"
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                        y3="5.8869807"
                        yFract="0.66773499"
                        z3="6.1844052"
                        zFract="0.30922026"/>
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                        y3="4.08634439"
                        yFract="0.46349653"
                        z3="8.6299196"
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                        id="a50"
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                        z3="9.005459"
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                  <atom elementType="H"
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                        x3="5.67044459"
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                  <atom elementType="H"
                        id="a52"
                        x3="6.03113858"
                        xFract="0.51306465"
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                        yFract="0.2747275"
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                  <atom elementType="H"
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
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                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a9 a22" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
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                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C3H7Au48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Au N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9520.4326</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">558.0000</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="5">PAW_PBE Au 04Oct2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Au H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">196.966 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 1</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="5">1 2 3 4 5</array>
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0.001746 -0.006943 -0.002054 0.000530 -0.002890 0.007125 0.002108</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-215.63951154</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-215.63772236</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-215.63861695</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0276</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4035253E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.755124</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.816343</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="1.44769"
                        xFract="0.12315395"
                        y3="1.46407"
                        yFract="0.16606319"
                        z3="4.12217"
                        zFract="0.2061085"/>
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                        id="a26"
                        x3="4.4109"
                        xFract="0.37523211"
                        y3="1.46701"
                        yFract="0.16639666"
                        z3="4.11696"
                        zFract="0.205848"/>
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                        id="a27"
                        x3="7.36463"
                        xFract="0.62650381"
                        y3="1.47259"
                        yFract="0.16702957"
                        z3="4.13304"
                        zFract="0.206652"/>
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                        id="a28"
                        x3="10.28104"
                        xFract="0.87460073"
                        y3="1.4752"
                        yFract="0.16732561"
                        z3="4.1499"
                        zFract="0.207495"/>
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                        id="a29"
                        x3="1.47257"
                        xFract="0.12527048"
                        y3="4.41853"
                        yFract="0.50117492"
                        z3="4.15361"
                        zFract="0.2076805"/>
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                        x3="4.39673"
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                        y3="4.43065"
                        yFract="0.50254964"
                        z3="4.15813"
                        zFract="0.2079065"/>
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                        y3="4.40673"
                        yFract="0.4998365"
                        z3="4.12482"
                        zFract="0.206241"/>
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                        y3="4.4074"
                        yFract="0.49991249"
                        z3="4.13499"
                        zFract="0.2067495"/>
                  <atom elementType="Au"
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                        y3="7.34355"
                        yFract="0.8329474"
                        z3="4.15251"
                        zFract="0.2076255"/>
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                        y3="7.34097"
                        yFract="0.83265476"
                        z3="4.15645"
                        zFract="0.2078225"/>
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                        y3="7.36635"
                        yFract="0.83553351"
                        z3="4.12587"
                        zFract="0.2062935"/>
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                        xFract="0.87532807"
                        y3="7.35658"
                        yFract="0.83442534"
                        z3="4.13641"
                        zFract="0.2068205"/>
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                        y3="0.0053"
                        yFract="0.00060116"
                        z3="6.20491"
                        zFract="0.3102455"/>
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                        y3="0.02489"
                        yFract="0.00282317"
                        z3="6.18912"
                        zFract="0.309456"/>
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                        y3="0.01848"
                        yFract="0.00209611"
                        z3="6.1907"
                        zFract="0.309535"/>
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                        xFract="0.75024134"
                        y3="0.00543"
                        yFract="0.0006159"
                        z3="6.20829"
                        zFract="0.3104145"/>
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                        x3="11.74839"
                        xFract="0.99942714"
                        y3="2.94407"
                        yFract="0.33393324"
                        z3="6.20109"
                        zFract="0.3100545"/>
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                        id="a42"
                        x3="2.92417"
                        xFract="0.24875705"
                        y3="2.90349"
                        yFract="0.32933043"
                        z3="6.15866"
                        zFract="0.307933"/>
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                        zFract="0.3112005"/>
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                        yFract="0.66725172"
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                        zFract="0.310852"/>
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                        zFract="0.47793"/>
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                        yFract="0.46234136"
                        z3="9.46896"
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                        yFract="0.65048513"
                        z3="8.55853"
                        zFract="0.4279265"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
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                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C3H7Au48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Au N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9520.4326</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
