<?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">2020-01-21T04:03:34.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707869219</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="Cu"
                        id="a1"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.31746916"
                        xFract="0.17092521"
                        y3="1.33730444"
                        yFract="0.17349859"
                        z3="5.4525736"
                        zFract="0.27262868"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.29911812"
                        xFract="0.16854439"
                        y3="3.88765546"
                        yFract="0.50437486"
                        z3="5.428443"
                        zFract="0.27142215"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29191326"
                        xFract="0.16760965"
                        y3="6.44572521"
                        yFract="0.83625254"
                        z3="5.4405494"
                        zFract="0.27202747"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.87163851"
                        xFract="0.50229686"
                        y3="1.32660692"
                        yFract="0.17211072"
                        z3="5.474514"
                        zFract="0.2737257"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.86535359"
                        xFract="0.50148147"
                        y3="3.83797793"
                        yFract="0.49792982"
                        z3="5.4335136"
                        zFract="0.27167568"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.84075284"
                        xFract="0.49828983"
                        y3="6.4342223"
                        yFract="0.83476018"
                        z3="5.4137982"
                        zFract="0.27068991"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.42148666"
                        xFract="0.83310789"
                        y3="1.29231014"
                        yFract="0.16766114"
                        z3="5.4476524"
                        zFract="0.27238262"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40635018"
                        xFract="0.83114412"
                        y3="3.83649733"
                        yFract="0.49773773"
                        z3="5.4555712"
                        zFract="0.27277856"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40161392"
                        xFract="0.83052965"
                        y3="6.41032659"
                        yFract="0.83166001"
                        z3="5.432818"
                        zFract="0.2716409"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.70599443"
                        xFract="0.99975677"
                        y3="0.0260267"
                        yFract="0.00337664"
                        z3="7.1861934"
                        zFract="0.35930967"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.05757601"
                        xFract="0.00746977"
                        y3="2.58836561"
                        yFract="0.33580819"
                        z3="7.179429"
                        zFract="0.35897145"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.67468468"
                        xFract="0.99569472"
                        y3="5.17910116"
                        yFract="0.67192385"
                        z3="7.146953"
                        zFract="0.35734765"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56923306"
                        xFract="0.33332598"
                        y3="0.08502558"
                        yFract="0.01103101"
                        z3="7.1709202"
                        zFract="0.35854601"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.57368728"
                        xFract="0.33390386"
                        y3="2.70631489"
                        yFract="0.35111064"
                        z3="7.3660214"
                        zFract="0.36830107"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.59797085"
                        xFract="0.33705435"
                        y3="5.23394735"
                        yFract="0.67903946"
                        z3="7.2306392"
                        zFract="0.36153196"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14359802"
                        xFract="0.66731776"
                        y3="7.65047141"
                        yFract="0.99255335"
                        z3="7.1893356"
                        zFract="0.35946678"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.23096356"
                        xFract="0.67865235"
                        y3="2.46446416"
                        yFract="0.31973352"
                        z3="7.3091136"
                        zFract="0.36545568"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.11103258"
                        xFract="0.6630928"
                        y3="5.13461535"
                        yFract="0.66615237"
                        z3="7.2089648"
                        zFract="0.36044824"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.98206052"
                        xFract="0.3868852"
                        y3="4.08444422"
                        yFract="0.52990575"
                        z3="8.80751"
                        zFract="0.4403755"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.13530105"
                        xFract="0.53650379"
                        y3="3.78512669"
                        yFract="0.49107303"
                        z3="9.5713788"
                        zFract="0.47856894"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.30332936"
                        xFract="0.55830337"
                        y3="4.32889405"
                        yFract="0.56162007"
                        z3="10.9920462"
                        zFract="0.54960231"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.77279047"
                        xFract="0.6192101"
                        y3="5.80580858"
                        yFract="0.75323133"
                        z3="10.9656924"
                        zFract="0.54828462"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.23579534"
                        xFract="0.29006659"
                        y3="4.62142981"
                        yFract="0.59957294"
                        z3="9.4010132"
                        zFract="0.47005066"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.04547076"
                        xFract="0.65458697"
                        y3="3.69263049"
                        yFract="0.4790728"
                        z3="11.5118048"
                        zFract="0.57559024"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.34224077"
                        xFract="0.4336141"
                        y3="4.27537061"
                        yFract="0.55467607"
                        z3="11.5316412"
                        zFract="0.57658206"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.95718098"
                        xFract="0.51339493"
                        y3="6.4607413"
                        yFract="0.83820069"
                        z3="10.6253134"
                        zFract="0.53126567"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.63133017"
                        xFract="0.73059493"
                        y3="5.9437604"
                        yFract="0.77112886"
                        z3="10.2881446"
                        zFract="0.51440723"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.08362178"
                        xFract="0.65953659"
                        y3="6.11851853"
                        yFract="0.79380155"
                        z3="11.9738894"
                        zFract="0.59869447"/>
                  <atom elementType="O"
                        id="a47"
                        x3="5.13437186"
                        xFract="0.66612078"
                        y3="3.04094687"
                        yFract="0.39452497"
                        z3="9.1711088"
                        zFract="0.45855544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
               </bondArray>
               <formula concise="C4H6Cu36O">
                  <atomArray count="4 6 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,3H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,47;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;35/CRV:2.2,4.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CCHHHHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s25;s19s20;s26s27;s19s22;s19s20s22s23s29s31;s20s21s23s24s32;s24s27;s22s25s26s32;s23s24s26s27s30s33s34s35;s32s33;s37;s38;s39;s37;s39;s39;s40;s40;s40;s35s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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-02</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0170</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">424.0000</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 Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 4 6 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.707869219 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                        xFract="0.83333277"
                        y3="6.42322"
                        yFract="0.83333277"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.31747"
                        xFract="0.17092532"
                        y3="1.3373"
                        yFract="0.17349801"
                        z3="5.45257"
                        zFract="0.2726285"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.29912"
                        xFract="0.16854463"
                        y3="3.88766"
                        yFract="0.50437545"
                        z3="5.42844"
                        zFract="0.271422"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29191"
                        xFract="0.16760923"
                        y3="6.44573"
                        yFract="0.83625316"
                        z3="5.44055"
                        zFract="0.2720275"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.87164"
                        xFract="0.50229705"
                        y3="1.32661"
                        yFract="0.17211112"
                        z3="5.47451"
                        zFract="0.2737255"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.86535"
                        xFract="0.501481"
                        y3="3.83798"
                        yFract="0.49793009"
                        z3="5.43351"
                        zFract="0.2716755"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.84075"
                        xFract="0.49828946"
                        y3="6.43422"
                        yFract="0.83475988"
                        z3="5.4138"
                        zFract="0.27069"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.42149"
                        xFract="0.83310832"
                        y3="1.29231"
                        yFract="0.16766112"
                        z3="5.44765"
                        zFract="0.2723825"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40635"
                        xFract="0.8311441"
                        y3="3.8365"
                        yFract="0.49773808"
                        z3="5.45557"
                        zFract="0.2727785"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40161"
                        xFract="0.83052914"
                        y3="6.41033"
                        yFract="0.83166045"
                        z3="5.43282"
                        zFract="0.271641"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.70599"
                        xFract="0.99975619"
                        y3="0.02603"
                        yFract="0.00337707"
                        z3="7.18619"
                        zFract="0.3593095"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.05758"
                        xFract="0.00747029"
                        y3="2.58837"
                        yFract="0.33580876"
                        z3="7.17943"
                        zFract="0.3589715"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.67468"
                        xFract="0.99569411"
                        y3="5.1791"
                        yFract="0.6719237"
                        z3="7.14695"
                        zFract="0.3573475"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56923"
                        xFract="0.33332558"
                        y3="0.08503"
                        yFract="0.01103158"
                        z3="7.17092"
                        zFract="0.358546"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.57369"
                        xFract="0.33390421"
                        y3="2.70631"
                        yFract="0.35111"
                        z3="7.36602"
                        zFract="0.368301"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.59797"
                        xFract="0.33705424"
                        y3="5.23395"
                        yFract="0.6790398"
                        z3="7.23064"
                        zFract="0.361532"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.1436"
                        xFract="0.66731802"
                        y3="7.65047"
                        yFract="0.99255317"
                        z3="7.18934"
                        zFract="0.359467"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.23096"
                        xFract="0.67865189"
                        y3="2.46446"
                        yFract="0.31973298"
                        z3="7.30911"
                        zFract="0.3654555"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.11103"
                        xFract="0.66309246"
                        y3="5.13462"
                        yFract="0.66615297"
                        z3="7.20896"
                        zFract="0.360448"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.98206"
                        xFract="0.38688513"
                        y3="4.08444"
                        yFract="0.5299052"
                        z3="8.80751"
                        zFract="0.4403755"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.1353"
                        xFract="0.53650365"
                        y3="3.78513"
                        yFract="0.49107346"
                        z3="9.57138"
                        zFract="0.478569"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.30333"
                        xFract="0.55830345"
                        y3="4.32889"
                        yFract="0.56161954"
                        z3="10.99205"
                        zFract="0.5496025"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.77279"
                        xFract="0.61921004"
                        y3="5.80581"
                        yFract="0.75323151"
                        z3="10.96569"
                        zFract="0.5482845"/>
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                        id="a41"
                        x3="2.2358"
                        xFract="0.29006719"
                        y3="4.62143"
                        yFract="0.59957296"
                        z3="9.40101"
                        zFract="0.4700505"/>
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                        id="a42"
                        x3="5.04547"
                        xFract="0.65458687"
                        y3="3.69263"
                        yFract="0.47907274"
                        z3="11.5118"
                        zFract="0.57559"/>
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                        id="a43"
                        x3="3.34224"
                        xFract="0.433614"
                        y3="4.27537"
                        yFract="0.55467599"
                        z3="11.53164"
                        zFract="0.576582"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.95718"
                        xFract="0.5133948"
                        y3="6.46074"
                        yFract="0.83820052"
                        z3="10.62531"
                        zFract="0.5312655"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.63133"
                        xFract="0.73059491"
                        y3="5.94376"
                        yFract="0.77112881"
                        z3="10.28814"
                        zFract="0.514407"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.08362"
                        xFract="0.65953636"
                        y3="6.11852"
                        yFract="0.79380174"
                        z3="11.97389"
                        zFract="0.5986945"/>
                  <atom elementType="O"
                        id="a47"
                        x3="5.13437"
                        xFract="0.66612054"
                        y3="3.04095"
                        yFract="0.39452538"
                        z3="9.17111"
                        zFract="0.4585555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
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                  <bond atomRefs2="a14 a23" order="S"/>
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                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
               </bondArray>
               <formula concise="C4H6Cu36O">
                  <atomArray count="4 6 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,3H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,47;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;35/CRV:2.2,4.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CCHHHHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s25;s19s20;s26s27;s19s22;s19s20s22s23s29s31;s20s21s23s24s32;s24s27;s22s25s26s32;s23s24s26s27s30s33s34s35;s32s33;s37;s38;s39;s37;s39;s39;s40;s40;s40;s35s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
