<?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">2021-05-27T07:26:35.000+02:00</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="1.27424721"
                        xFract="0.1653177"
                        y3="1.30608472"
                        yFract="0.16944822"
                        z3="5.4369526"
                        zFract="0.27184763"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28276865"
                        xFract="0.16642325"
                        y3="3.8592498"
                        yFract="0.50068958"
                        z3="5.4030434"
                        zFract="0.27015217"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28619449"
                        xFract="0.16686771"
                        y3="6.42346057"
                        yFract="0.83336398"
                        z3="5.4197982"
                        zFract="0.27098991"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85573702"
                        xFract="0.50023384"
                        y3="1.34444925"
                        yFract="0.17442554"
                        z3="5.4630086"
                        zFract="0.27315043"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.86937979"
                        xFract="0.50200382"
                        y3="3.86125323"
                        yFract="0.5009495"
                        z3="5.4557574"
                        zFract="0.27278787"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.86292684"
                        xFract="0.50116663"
                        y3="6.45130879"
                        yFract="0.83697694"
                        z3="5.413441"
                        zFract="0.27067205"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40243096"
                        xFract="0.83063565"
                        y3="1.2903027"
                        yFract="0.1674007"
                        z3="5.441813"
                        zFract="0.27209065"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40615255"
                        xFract="0.83111848"
                        y3="3.8393191"
                        yFract="0.49810382"
                        z3="5.4929052"
                        zFract="0.27464526"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.43822314"
                        xFract="0.83527924"
                        y3="6.4021591"
                        yFract="0.83060038"
                        z3="5.451093"
                        zFract="0.27255465"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00264896"
                        xFract="0.00034367"
                        y3="7.6742142"
                        yFract="0.99563368"
                        z3="7.1857492"
                        zFract="0.35928746"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.66889877"
                        xFract="0.99494407"
                        y3="2.50255005"
                        yFract="0.32467469"
                        z3="7.2153556"
                        zFract="0.36076778"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0243719"
                        xFract="0.00316195"
                        y3="5.11993409"
                        yFract="0.66424766"
                        z3="7.2361122"
                        zFract="0.36180561"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56457936"
                        xFract="0.33272222"
                        y3="0.0649109"
                        yFract="0.00842138"
                        z3="7.1588404"
                        zFract="0.35794202"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.52792451"
                        xFract="0.32796671"
                        y3="2.57285229"
                        yFract="0.33379553"
                        z3="7.2448952"
                        zFract="0.36224476"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.61577187"
                        xFract="0.33936381"
                        y3="5.28464101"
                        yFract="0.68561633"
                        z3="7.172101"
                        zFract="0.35860505"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13295261"
                        xFract="0.66593665"
                        y3="0.00661065"
                        yFract="0.00085765"
                        z3="7.196393"
                        zFract="0.35981965"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.17304563"
                        xFract="0.67113822"
                        y3="2.48735044"
                        yFract="0.32270273"
                        z3="7.3739624"
                        zFract="0.36869812"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.16070664"
                        xFract="0.66953739"
                        y3="5.24497955"
                        yFract="0.68047075"
                        z3="7.228262"
                        zFract="0.3614131"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.48479844"
                        xFract="0.32237164"
                        y3="4.38273521"
                        yFract="0.56860529"
                        z3="9.708186"
                        zFract="0.4854093"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.92047395"
                        xFract="0.50863265"
                        y3="4.67122349"
                        yFract="0.60603305"
                        z3="9.3991348"
                        zFract="0.46995674"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.9419422"
                        xFract="0.64115543"
                        y3="2.602197"
                        yFract="0.33760264"
                        z3="9.3196656"
                        zFract="0.46598328"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.61419552"
                        xFract="0.46889684"
                        y3="1.24004609"
                        yFract="0.16088053"
                        z3="9.3898552"
                        zFract="0.46949276"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.00889394"
                        xFract="0.26062896"
                        y3="5.2869704"
                        yFract="0.68591854"
                        z3="10.134269"
                        zFract="0.50671345"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.36023118"
                        xFract="0.30621059"
                        y3="3.56516422"
                        yFract="0.46253564"
                        z3="10.4519904"
                        zFract="0.52259952"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.36834747"
                        xFract="0.56673866"
                        y3="4.11896638"
                        yFract="0.53438457"
                        z3="8.5533558"
                        zFract="0.42766779"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.55483366"
                        xFract="0.59093292"
                        y3="5.19881774"
                        yFract="0.67448183"
                        z3="10.1116128"
                        zFract="0.50558064"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.70340946"
                        xFract="0.73994632"
                        y3="3.02871225"
                        yFract="0.39293768"
                        z3="9.988016"
                        zFract="0.4994008"/>
                  <atom elementType="O"
                        id="a46"
                        x3="1.77557096"
                        xFract="0.23035821"
                        y3="4.00015744"
                        yFract="0.51897059"
                        z3="8.5057112"
                        zFract="0.42528556"/>
                  <atom elementType="O"
                        id="a47"
                        x3="4.17081536"
                        xFract="0.54111133"
                        y3="1.74799629"
                        yFract="0.22678074"
                        z3="10.029614"
                        zFract="0.5014807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" 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 a17" order="S"/>
                  <bond atomRefs2="a5 a14" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" 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 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
               </bondArray>
               <formula concise="C3H6Cu36O2">
                  <atomArray count="3 6 36 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2355.6869</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4O.CH2O.36Cu/c1-2-3;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;1-2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,46;39,47;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;35;36/CRV:1.3,3.1;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3C3HHHHHHO3O/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;s21;s25s26;s20s21s28;s19s22;s19s20s22s23s31;s20s21s23s24s30;s22s25s31;s22s25s26s29s32s34;s23s24s26s27s33;;s37;s35;;s37;s37;s38;s38;s39;s32s33s37;s39s40;/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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0100</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">426.0000</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">
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               </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>
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                        x3="3.86293"
                        xFract="0.50116704"
                        y3="6.45131"
                        yFract="0.8369771"
                        z3="5.41344"
                        zFract="0.270672"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40243"
                        xFract="0.83063553"
                        y3="1.2903"
                        yFract="0.16740035"
                        z3="5.44181"
                        zFract="0.2720905"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40615"
                        xFract="0.83111815"
                        y3="3.83932"
                        yFract="0.49810394"
                        z3="5.49291"
                        zFract="0.2746455"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.43822"
                        xFract="0.83527883"
                        y3="6.40216"
                        yFract="0.8306005"
                        z3="5.45109"
                        zFract="0.2725545"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00265"
                        xFract="0.0003438"
                        y3="7.67421"
                        yFract="0.99563314"
                        z3="7.18575"
                        zFract="0.3592875"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.6689"
                        xFract="0.99494423"
                        y3="2.50255"
                        yFract="0.32467468"
                        z3="7.21536"
                        zFract="0.360768"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02437"
                        xFract="0.0031617"
                        y3="5.11993"
                        yFract="0.66424713"
                        z3="7.23611"
                        zFract="0.3618055"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56458"
                        xFract="0.3327223"
                        y3="0.06491"
                        yFract="0.00842126"
                        z3="7.15884"
                        zFract="0.357942"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.52792"
                        xFract="0.32796613"
                        y3="2.57285"
                        yFract="0.33379523"
                        z3="7.2449"
                        zFract="0.362245"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.61577"
                        xFract="0.33936357"
                        y3="5.28464"
                        yFract="0.6856162"
                        z3="7.1721"
                        zFract="0.358605"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13295"
                        xFract="0.66593631"
                        y3="0.00661"
                        yFract="0.00085757"
                        z3="7.19639"
                        zFract="0.3598195"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.17305"
                        xFract="0.67113879"
                        y3="2.48735"
                        yFract="0.32270267"
                        z3="7.37396"
                        zFract="0.368698"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.16071"
                        xFract="0.66953783"
                        y3="5.24498"
                        yFract="0.68047081"
                        z3="7.22826"
                        zFract="0.361413"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.4848"
                        xFract="0.32237184"
                        y3="4.38274"
                        yFract="0.56860591"
                        z3="9.70819"
                        zFract="0.4854095"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.92047"
                        xFract="0.50863214"
                        y3="4.67122"
                        yFract="0.6060326"
                        z3="9.39913"
                        zFract="0.4699565"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.94194"
                        xFract="0.64115514"
                        y3="2.6022"
                        yFract="0.33760303"
                        z3="9.31967"
                        zFract="0.4659835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6142"
                        xFract="0.46889742"
                        y3="1.24005"
                        yFract="0.16088104"
                        z3="9.38986"
                        zFract="0.469493"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.00889"
                        xFract="0.26062845"
                        y3="5.28697"
                        yFract="0.68591849"
                        z3="10.13427"
                        zFract="0.5067135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.36023"
                        xFract="0.30621044"
                        y3="3.56516"
                        yFract="0.46253509"
                        z3="10.45199"
                        zFract="0.5225995"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.36835"
                        xFract="0.56673899"
                        y3="4.11897"
                        yFract="0.53438504"
                        z3="8.55336"
                        zFract="0.427668"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.55483"
                        xFract="0.59093244"
                        y3="5.19882"
                        yFract="0.67448212"
                        z3="10.11161"
                        zFract="0.5055805"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.70341"
                        xFract="0.73994639"
                        y3="3.02871"
                        yFract="0.39293739"
                        z3="9.98802"
                        zFract="0.499401"/>
                  <atom elementType="O"
                        id="a46"
                        x3="1.77557"
                        xFract="0.23035809"
                        y3="4.00016"
                        yFract="0.51897092"
                        z3="8.50571"
                        zFract="0.4252855"/>
                  <atom elementType="O"
                        id="a47"
                        x3="4.17082"
                        xFract="0.54111193"
                        y3="1.7480"
                        yFract="0.22678122"
                        z3="10.02961"
                        zFract="0.5014805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" 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 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
               </bondArray>
               <formula concise="C3H6Cu36O2">
                  <atomArray count="3 6 36 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2355.6869</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4O.CH2O.36Cu/c1-2-3;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;1-2H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,46;39,47;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;35;36/CRV:1.3,3.1;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3C3HHHHHHO3O/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;s21;s25s26;s20s21s28;s19s22;s19s20s22s23s31;s20s21s23s24s30;s22s25s31;s22s25s26s29s32s34;s23s24s26s27s33;;s37;s35;;s37;s37;s38;s38;s39;s32s33s37;s39s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
