<?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">2022-09-02T15:24:52.000</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="1.38813791"
                        xFract="0.1180879"
                        y3="1.47414033"
                        yFract="0.16720542"
                        z3="4.0813318"
                        zFract="0.20406659"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.42484003"
                        xFract="0.37641798"
                        y3="1.47167969"
                        yFract="0.16692632"
                        z3="4.0649914"
                        zFract="0.20324957"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.42732334"
                        xFract="0.63183709"
                        y3="1.45133836"
                        yFract="0.16461909"
                        z3="4.073649"
                        zFract="0.20368245"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.26927515"
                        xFract="0.8735999"
                        y3="1.45245707"
                        yFract="0.16474598"
                        z3="4.1173862"
                        zFract="0.20586931"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.42179012"
                        xFract="0.12095067"
                        y3="4.35672258"
                        yFract="0.49416437"
                        z3="4.1058368"
                        zFract="0.20529184"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.41016517"
                        xFract="0.3751696"
                        y3="4.40275677"
                        yFract="0.49938583"
                        z3="4.1207428"
                        zFract="0.20603714"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.44073065"
                        xFract="0.63297764"
                        y3="4.41945809"
                        yFract="0.50128019"
                        z3="4.0489014"
                        zFract="0.20244507"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.28524319"
                        xFract="0.87495829"
                        y3="4.4196331"
                        yFract="0.50130004"
                        z3="4.10285"
                        zFract="0.2051425"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.38248134"
                        xFract="0.1176067"
                        y3="7.33518062"
                        yFract="0.8319981"
                        z3="4.0300294"
                        zFract="0.20150147"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.48073094"
                        xFract="0.38117258"
                        y3="7.31043844"
                        yFract="0.8291917"
                        z3="4.0801092"
                        zFract="0.20400546"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.43578644"
                        xFract="0.63255704"
                        y3="7.34321699"
                        yFract="0.83290963"
                        z3="4.0830122"
                        zFract="0.20415061"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.26578776"
                        xFract="0.87330323"
                        y3="7.35499148"
                        yFract="0.83424516"
                        z3="4.1206576"
                        zFract="0.20603288"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.71298282"
                        xFract="0.99641508"
                        y3="0.00485146"
                        yFract="0.00055028"
                        z3="6.2016042"
                        zFract="0.31008021"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.87135925"
                        xFract="0.24426448"
                        y3="8.75635413"
                        yFract="0.99319572"
                        z3="5.9273484"
                        zFract="0.29636742"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.96934436"
                        xFract="0.50780786"
                        y3="0.01606911"
                        yFract="0.00182265"
                        z3="5.9810454"
                        zFract="0.29905227"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.85722709"
                        xFract="0.75347798"
                        y3="0.00959509"
                        yFract="0.00108833"
                        z3="6.2316032"
                        zFract="0.31158016"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.66573051"
                        xFract="0.99239536"
                        y3="2.90869846"
                        yFract="0.3299212"
                        z3="6.1070958"
                        zFract="0.30535479"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.90322892"
                        xFract="0.24697561"
                        y3="2.82719613"
                        yFract="0.32067674"
                        z3="6.0219918"
                        zFract="0.30109959"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.99312992"
                        xFract="0.50983128"
                        y3="2.92740031"
                        yFract="0.33204247"
                        z3="5.9350308"
                        zFract="0.29675154"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.82737401"
                        xFract="0.7509384"
                        y3="2.94244557"
                        yFract="0.33374899"
                        z3="6.227095"
                        zFract="0.31135475"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="11.74909374"
                        xFract="0.99948701"
                        y3="5.90269742"
                        yFract="0.66951767"
                        z3="6.1027104"
                        zFract="0.30513552"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.86818008"
                        xFract="0.24399403"
                        y3="5.89734026"
                        yFract="0.66891003"
                        z3="5.9287336"
                        zFract="0.29643668"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="6.04823911"
                        xFract="0.51451938"
                        y3="5.84737425"
                        yFract="0.6632426"
                        z3="6.002018"
                        zFract="0.3001009"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.90146185"
                        xFract="0.757241"
                        y3="5.87057772"
                        yFract="0.66587447"
                        z3="6.1912024"
                        zFract="0.30956012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.67257432"
                        xFract="0.56763113"
                        y3="4.44238614"
                        yFract="0.50388082"
                        z3="8.577751"
                        zFract="0.42888755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.77482088"
                        xFract="0.23605203"
                        y3="7.4998752"
                        yFract="0.8506787"
                        z3="8.6844752"
                        zFract="0.43422376"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.13705854"
                        xFract="0.4370059"
                        y3="8.32765258"
                        yFract="0.94456994"
                        z3="8.6722818"
                        zFract="0.43361409"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.20011914"
                        xFract="0.44237042"
                        y3="2.46604522"
                        yFract="0.27971294"
                        z3="8.5850472"
                        zFract="0.42925236"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.18836016"
                        xFract="0.10109295"
                        y3="5.50500991"
                        yFract="0.62440968"
                        z3="8.6884806"
                        zFract="0.43442403"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.89781899"
                        xFract="0.07637682"
                        y3="3.03550172"
                        yFract="0.34430395"
                        z3="8.5817366"
                        zFract="0.42908683"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.8769809"
                        xFract="0.24474271"
                        y3="1.51855081"
                        yFract="0.17224271"
                        z3="8.5227746"
                        zFract="0.42613873"/>
                  <atom elementType="C"
                        id="a56"
                        x3="1.89005255"
                        xFract="0.16078542"
                        y3="3.47607483"
                        yFract="0.39427627"
                        z3="8.6137878"
                        zFract="0.43068939"/>
                  <atom elementType="C"
                        id="a57"
                        x3="3.00502277"
                        xFract="0.25563514"
                        y3="2.59859788"
                        yFract="0.29474782"
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                        zFract="0.42695248"/>
                  <atom elementType="C"
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                        xFract="0.28563827"
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                        yFract="0.61180948"
                        z3="8.6794578"
                        zFract="0.43397289"/>
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                        id="a61"
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                        xFract="0.17480634"
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                        zFract="0.43393157"/>
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                        xFract="0.30709862"
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                        zFract="0.43501876"/>
                  <atom elementType="C"
                        id="a64"
                        x3="4.91413919"
                        xFract="0.41804231"
                        y3="7.24488646"
                        yFract="0.82175642"
                        z3="8.6871794"
                        zFract="0.43435897"/>
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                        zFract="0.43144247"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" 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="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" 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 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" 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 a46" 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="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 a62" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
               </bondArray>
               <formula concise="C9H7Au48N">
                  <atomArray count="9 7 48 1" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9576.497400000004</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">576.0000</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="4">PAW_PBE Au 04Oct2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Au H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">196.966 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 7 9 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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               </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">-262.69980185</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-262.69680642</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-262.69830414</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1333</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9743318E-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="1.4677"
                        xFract="0.12485619"
                        y3="1.46152"
                        yFract="0.16577395"
                        z3="4.14071"
                        zFract="0.2070355"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.41497"
                        xFract="0.37557834"
                        y3="1.45811"
                        yFract="0.16538717"
                        z3="4.13478"
                        zFract="0.206739"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.3627"
                        xFract="0.62633963"
                        y3="1.46035"
                        yFract="0.16564124"
                        z3="4.13732"
                        zFract="0.206866"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.28843"
                        xFract="0.87522939"
                        y3="1.46358"
                        yFract="0.16600761"
                        z3="4.14127"
                        zFract="0.2070635"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.47123"
                        xFract="0.12515648"
                        y3="4.39581"
                        yFract="0.49859789"
                        z3="4.14844"
                        zFract="0.207422"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.40667"
                        xFract="0.37487227"
                        y3="4.39557"
                        yFract="0.49857067"
                        z3="4.15238"
                        zFract="0.207619"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.3589"
                        xFract="0.62601637"
                        y3="4.40284"
                        yFract="0.49939527"
                        z3="4.1353"
                        zFract="0.206765"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.29198"
                        xFract="0.87553139"
                        y3="4.40446"
                        yFract="0.49957902"
                        z3="4.13863"
                        zFract="0.2069315"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.45723"
                        xFract="0.12396551"
                        y3="7.34211"
                        yFract="0.83278407"
                        z3="4.13065"
                        zFract="0.2065325"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.41796"
                        xFract="0.3758327"
                        y3="7.34012"
                        yFract="0.83255835"
                        z3="4.13796"
                        zFract="0.206898"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.35874"
                        xFract="0.62600275"
                        y3="7.34247"
                        yFract="0.8328249"
                        z3="4.14338"
                        zFract="0.207169"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.28162"
                        xFract="0.87465007"
                        y3="7.34547"
                        yFract="0.83316518"
                        z3="4.14249"
                        zFract="0.2071245"/>
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                  <bond atomRefs2="a31 a48" order="S"/>
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                  <bond atomRefs2="a32 a36" order="S"/>
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                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
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                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
               </bondArray>
               <formula concise="C9H7Au48N">
                  <atomArray count="9 7 48 1" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9576.497400000004</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
