<?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">2022-09-03T23:23:06.000</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="1.44137122"
                        xFract="0.12261642"
                        y3="1.46293996"
                        yFract="0.16593501"
                        z3="4.1349442"
                        zFract="0.20674721"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.41620542"
                        xFract="0.37568344"
                        y3="1.46042378"
                        yFract="0.16564961"
                        z3="4.117298"
                        zFract="0.2058649"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.36857135"
                        xFract="0.6268391"
                        y3="1.46081267"
                        yFract="0.16569372"
                        z3="4.1219546"
                        zFract="0.20609773"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.28040913"
                        xFract="0.87454706"
                        y3="1.46564208"
                        yFract="0.1662415"
                        z3="4.1517564"
                        zFract="0.20758782"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.43417356"
                        xFract="0.12200412"
                        y3="4.38610843"
                        yFract="0.49749748"
                        z3="4.110195"
                        zFract="0.20550975"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.428847"
                        xFract="0.37675885"
                        y3="4.42698417"
                        yFract="0.50213384"
                        z3="4.1448672"
                        zFract="0.20724336"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.32829101"
                        xFract="0.62341248"
                        y3="4.4329635"
                        yFract="0.50281205"
                        z3="4.1782486"
                        zFract="0.20891243"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.26840163"
                        xFract="0.87352559"
                        y3="4.39977146"
                        yFract="0.49904722"
                        z3="4.1358"
                        zFract="0.20679"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.42554118"
                        xFract="0.12126977"
                        y3="7.37495723"
                        yFract="0.83650979"
                        z3="4.1002492"
                        zFract="0.20501246"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.44561263"
                        xFract="0.37818509"
                        y3="7.32390584"
                        yFract="0.83071925"
                        z3="4.148969"
                        zFract="0.20744845"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.32570276"
                        xFract="0.6231923"
                        y3="7.30340018"
                        yFract="0.82839338"
                        z3="4.1981106"
                        zFract="0.20990553"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.25821088"
                        xFract="0.87265867"
                        y3="7.353623"
                        yFract="0.83408994"
                        z3="4.1417606"
                        zFract="0.20708803"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.73968376"
                        xFract="0.99868651"
                        y3="8.80898462"
                        yFract="0.99916537"
                        z3="6.2251684"
                        zFract="0.31125842"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.93093892"
                        xFract="0.24933288"
                        y3="8.80941027"
                        yFract="0.99921365"
                        z3="6.1619388"
                        zFract="0.30809694"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.88800349"
                        xFract="0.50088825"
                        y3="0.01261028"
                        yFract="0.00143033"
                        z3="6.1804008"
                        zFract="0.30902004"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.82190858"
                        xFract="0.75047346"
                        y3="0.00141987"
                        yFract="0.00016105"
                        z3="6.2202622"
                        zFract="0.31101311"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.73274048"
                        xFract="0.99809585"
                        y3="2.93648634"
                        yFract="0.33307306"
                        z3="6.2150988"
                        zFract="0.31075494"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.93204849"
                        xFract="0.24942727"
                        y3="2.91215094"
                        yFract="0.3303128"
                        z3="6.1182926"
                        zFract="0.30591463"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.89216398"
                        xFract="0.50124218"
                        y3="2.88196484"
                        yFract="0.32688892"
                        z3="6.1706264"
                        zFract="0.30853132"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.81708404"
                        xFract="0.75006304"
                        y3="2.93554149"
                        yFract="0.33296589"
                        z3="6.216353"
                        zFract="0.31081765"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="11.71497837"
                        xFract="0.99658484"
                        y3="5.87507917"
                        yFract="0.66638505"
                        z3="6.2132956"
                        zFract="0.31066478"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.82861233"
                        xFract="0.24062803"
                        y3="5.90582405"
                        yFract="0.66987231"
                        z3="6.047638"
                        zFract="0.3023819"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.8977921"
                        xFract="0.50172096"
                        y3="5.81801548"
                        yFract="0.65991256"
                        z3="6.3828148"
                        zFract="0.31914074"/>
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                        id="a48"
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                        xFract="0.75288898"
                        y3="5.86706441"
                        yFract="0.66547597"
                        z3="6.226984"
                        zFract="0.3113492"/>
                  <atom elementType="H"
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                        y3="2.30224841"
                        yFract="0.26113417"
                        z3="10.6387356"
                        zFract="0.53193678"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.76208163"
                        xFract="0.06482974"
                        y3="2.43326817"
                        yFract="0.27599518"
                        z3="9.002503"
                        zFract="0.45012515"/>
                  <atom elementType="H"
                        id="a51"
                        x3="11.58115369"
                        xFract="0.98520047"
                        y3="3.02438757"
                        yFract="0.34304332"
                        z3="10.3932056"
                        zFract="0.51966028"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.46395481"
                        xFract="0.12453759"
                        y3="4.8477846"
                        yFract="0.54986343"
                        z3="10.7924622"
                        zFract="0.53962311"/>
                  <atom elementType="H"
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                  <atom elementType="H"
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                        zFract="0.46560566"/>
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                        yFract="0.66216503"
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                        zFract="0.44263516"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <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 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" 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 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" 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 a10" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
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                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" 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 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" 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 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a45" 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="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 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H10Au48S">
                  <atomArray count="4 10 48 1" elementType="C H Au S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9534.5022</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">560.0000</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 S 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Au H C S</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">196.966 1.000 12.011 32.066</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 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">-225.36505232</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-225.36010160</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-225.36257696</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1300</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9915618E-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="1.45205"
                        xFract="0.12352486"
                        y3="1.46144"
                        yFract="0.16576488"
                        z3="4.14087"
                        zFract="0.2070435"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.39566"
                        xFract="0.37393566"
                        y3="1.4586"
                        yFract="0.16544275"
                        z3="4.11518"
                        zFract="0.205759"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.35403"
                        xFract="0.62560208"
                        y3="1.46441"
                        yFract="0.16610175"
                        z3="4.12225"
                        zFract="0.2061125"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.28625"
                        xFract="0.87504394"
                        y3="1.46565"
                        yFract="0.1662424"
                        z3="4.14528"
                        zFract="0.207264"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.45241"
                        xFract="0.12355548"
                        y3="4.39421"
                        yFract="0.49841641"
                        z3="4.1245"
                        zFract="0.206225"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.42036"
                        xFract="0.37603687"
                        y3="4.41906"
                        yFract="0.50123504"
                        z3="4.16114"
                        zFract="0.208057"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.32641"
                        xFract="0.62325246"
                        y3="4.42442"
                        yFract="0.501843"
                        z3="4.16573"
                        zFract="0.2082865"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.27682"
                        xFract="0.87424173"
                        y3="4.39756"
                        yFract="0.49879638"
                        z3="4.13192"
                        zFract="0.206596"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.45031"
                        xFract="0.12337684"
                        y3="7.35634"
                        yFract="0.83439812"
                        z3="4.11934"
                        zFract="0.205967"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.42887"
                        xFract="0.37676081"
                        y3="7.31989"
                        yFract="0.83026375"
                        z3="4.16611"
                        zFract="0.2083055"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.32765"
                        xFract="0.62335795"
                        y3="7.32059"
                        yFract="0.83034315"
                        z3="4.1724"
                        zFract="0.20862"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.27337"
                        xFract="0.87394825"
                        y3="7.35115"
                        yFract="0.83380944"
                        z3="4.13434"
                        zFract="0.206717"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.74864"
                        xFract="0.99944841"
                        y3="8.8070"
                        yFract="0.99894026"
                        z3="6.20732"
                        zFract="0.310366"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.93205"
                        xFract="0.2494274"
                        y3="-0.01423"
                        yFract="-0.00161405"
                        z3="6.19095"
                        zFract="0.3095475"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.87111"
                        xFract="0.49945113"
                        y3="0.0286"
                        yFract="0.00324398"
                        z3="6.18842"
                        zFract="0.309421"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.81263"
                        xFract="0.74968414"
                        y3="-0.00293"
                        yFract="-0.00033234"
                        z3="6.19459"
                        zFract="0.3097295"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.7423"
                        xFract="0.99890907"
                        y3="2.93679"
                        yFract="0.3331075"
                        z3="6.20359"
                        zFract="0.3101795"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.92588"
                        xFract="0.24890252"
                        y3="2.91644"
                        yFract="0.33079929"
                        z3="6.1650"
                        zFract="0.30825"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.87083"
                        xFract="0.49942731"
                        y3="2.88526"
                        yFract="0.32726268"
                        z3="6.18061"
                        zFract="0.3090305"/>
                  <atom elementType="Au"
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                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
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                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" 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="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="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H10Au48S">
                  <atomArray count="4 10 48 1" elementType="C H Au S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9534.5022</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
