<?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">2020-01-19T22:00:10.000+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="1.30397145"
                        xFract="0.16917405"
                        y3="1.3129095"
                        yFract="0.17033365"
                        z3="5.4358162"
                        zFract="0.27179081"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28845297"
                        xFract="0.16716072"
                        y3="3.86446009"
                        yFract="0.50136555"
                        z3="5.4197694"
                        zFract="0.27098847"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29077265"
                        xFract="0.16746167"
                        y3="6.44340792"
                        yFract="0.8359519"
                        z3="5.419372"
                        zFract="0.2709686"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85470393"
                        xFract="0.50009981"
                        y3="1.34818934"
                        yFract="0.17491077"
                        z3="5.4978446"
                        zFract="0.27489223"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85615609"
                        xFract="0.50028821"
                        y3="3.85408376"
                        yFract="0.50001935"
                        z3="5.4493094"
                        zFract="0.27246547"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.86119419"
                        xFract="0.50094184"
                        y3="6.40810542"
                        yFract="0.83137184"
                        z3="5.4543626"
                        zFract="0.27271813"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.39620115"
                        xFract="0.82982741"
                        y3="1.30486202"
                        yFract="0.16928959"
                        z3="5.4422814"
                        zFract="0.27211407"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38805671"
                        xFract="0.82877077"
                        y3="3.86398128"
                        yFract="0.50130343"
                        z3="5.4228738"
                        zFract="0.27114369"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.39492935"
                        xFract="0.82966241"
                        y3="6.43200921"
                        yFract="0.83447306"
                        z3="5.4282476"
                        zFract="0.27141238"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00336657"
                        xFract="0.00043677"
                        y3="0.02582383"
                        yFract="0.00335032"
                        z3="7.1671454"
                        zFract="0.35835727"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.70303207"
                        xFract="0.99937244"
                        y3="2.57555166"
                        yFract="0.33414574"
                        z3="7.1356452"
                        zFract="0.35678226"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.6975917"
                        xFract="0.99866662"
                        y3="5.18405131"
                        yFract="0.67256607"
                        z3="7.1081842"
                        zFract="0.35540921"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.57173373"
                        xFract="0.33365041"
                        y3="0.02112681"
                        yFract="0.00274094"
                        z3="7.175168"
                        zFract="0.3587584"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.49817807"
                        xFract="0.32410748"
                        y3="2.61470001"
                        yFract="0.33922475"
                        z3="7.3131912"
                        zFract="0.36565956"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.5220579"
                        xFract="0.32720559"
                        y3="5.16718133"
                        yFract="0.6703774"
                        z3="7.1969754"
                        zFract="0.35984877"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13493191"
                        xFract="0.66619344"
                        y3="0.01088274"
                        yFract="0.0014119"
                        z3="7.185154"
                        zFract="0.3592577"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.20214815"
                        xFract="0.67491391"
                        y3="2.58176999"
                        yFract="0.33495249"
                        z3="7.3497816"
                        zFract="0.36748908"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.10480347"
                        xFract="0.66228465"
                        y3="5.18687355"
                        yFract="0.67293222"
                        z3="7.332696"
                        zFract="0.3666348"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.38489659"
                        xFract="0.30941062"
                        y3="3.78106565"
                        yFract="0.49054616"
                        z3="9.1102432"
                        zFract="0.45551216"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.35402757"
                        xFract="0.43514329"
                        y3="2.94086821"
                        yFract="0.38154101"
                        z3="9.7114588"
                        zFract="0.48557294"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.76958045"
                        xFract="0.61879364"
                        y3="3.14865648"
                        yFract="0.40849895"
                        z3="9.6753776"
                        zFract="0.48376888"/>
                  <atom elementType="C"
                        id="a40"
                        x3="5.48193587"
                        xFract="0.71121288"
                        y3="4.01447827"
                        yFract="0.52082854"
                        z3="8.8541032"
                        zFract="0.44270516"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.99384841"
                        xFract="0.25867699"
                        y3="1.88931244"
                        yFract="0.24511475"
                        z3="10.570052"
                        zFract="0.5285026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.70518731"
                        xFract="0.35096435"
                        y3="4.8497927"
                        yFract="0.62920018"
                        z3="9.0933152"
                        zFract="0.45466576"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.35313579"
                        xFract="0.17555251"
                        y3="3.65101956"
                        yFract="0.4736743"
                        z3="9.4505762"
                        zFract="0.47252881"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.29345881"
                        xFract="0.68676033"
                        y3="2.60059515"
                        yFract="0.33739482"
                        z3="10.4772962"
                        zFract="0.52386481"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.51767201"
                        xFract="0.84558674"
                        y3="4.14422699"
                        yFract="0.53766182"
                        z3="9.216437"
                        zFract="0.46082185"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.97055391"
                        xFract="0.38539236"
                        y3="1.90562707"
                        yFract="0.24723137"
                        z3="10.5055916"
                        zFract="0.52527958"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" 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 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" 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 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C4H5Cu36O">
                  <atomArray count="4 5 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/C4H5O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3,5H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,46;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:1.2,2.3,3.3,4.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3C3CHHHHHO/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;s19;s25s26;s26s27s29;s19s22s28;s19s20s22s23s31;s20s21s23s24s32;s22s25s31;s22s23s25s26s29s34;s23s24s26s27s30s33s35;s32;s37;s38;s35s36s39;;s37;s37;s39;s40;s38s41;/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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">423.0000</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 5 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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                        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="1.30397"
                        xFract="0.16917386"
                        y3="1.31291"
                        yFract="0.17033372"
                        z3="5.43582"
                        zFract="0.271791"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28845"
                        xFract="0.16716033"
                        y3="3.86446"
                        yFract="0.50136554"
                        z3="5.41977"
                        zFract="0.2709885"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29077"
                        xFract="0.16746133"
                        y3="6.44341"
                        yFract="0.83595217"
                        z3="5.41937"
                        zFract="0.2709685"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.8547"
                        xFract="0.5000993"
                        y3="1.34819"
                        yFract="0.17491086"
                        z3="5.49784"
                        zFract="0.274892"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85616"
                        xFract="0.50028872"
                        y3="3.85408"
                        yFract="0.50001886"
                        z3="5.44931"
                        zFract="0.2724655"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.86119"
                        xFract="0.5009413"
                        y3="6.40811"
                        yFract="0.83137243"
                        z3="5.45436"
                        zFract="0.272718"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3962"
                        xFract="0.82982726"
                        y3="1.30486"
                        yFract="0.16928933"
                        z3="5.44228"
                        zFract="0.272114"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38806"
                        xFract="0.8287712"
                        y3="3.86398"
                        yFract="0.50130326"
                        z3="5.42287"
                        zFract="0.2711435"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.39493"
                        xFract="0.82966249"
                        y3="6.43201"
                        yFract="0.83447316"
                        z3="5.42825"
                        zFract="0.2714125"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00337"
                        xFract="0.00043722"
                        y3="0.02582"
                        yFract="0.00334982"
                        z3="7.16715"
                        zFract="0.3583575"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.70303"
                        xFract="0.99937217"
                        y3="2.57555"
                        yFract="0.33414552"
                        z3="7.13565"
                        zFract="0.3567825"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.69759"
                        xFract="0.9986664"
                        y3="5.18405"
                        yFract="0.6725659"
                        z3="7.10818"
                        zFract="0.355409"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.57173"
                        xFract="0.33364993"
                        y3="0.02113"
                        yFract="0.00274135"
                        z3="7.17517"
                        zFract="0.3587585"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.49818"
                        xFract="0.32410773"
                        y3="2.6147"
                        yFract="0.33922475"
                        z3="7.31319"
                        zFract="0.3656595"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.52206"
                        xFract="0.32720586"
                        y3="5.16718"
                        yFract="0.67037723"
                        z3="7.19698"
                        zFract="0.359849"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13493"
                        xFract="0.66619319"
                        y3="0.01088"
                        yFract="0.00141154"
                        z3="7.18515"
                        zFract="0.3592575"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.20215"
                        xFract="0.67491415"
                        y3="2.58177"
                        yFract="0.33495249"
                        z3="7.34978"
                        zFract="0.367489"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.1048"
                        xFract="0.6622842"
                        y3="5.18687"
                        yFract="0.67293176"
                        z3="7.3327"
                        zFract="0.366635"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.3849"
                        xFract="0.30941106"
                        y3="3.78107"
                        yFract="0.49054672"
                        z3="9.11024"
                        zFract="0.455512"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.35403"
                        xFract="0.43514361"
                        y3="2.94087"
                        yFract="0.38154124"
                        z3="9.71146"
                        zFract="0.485573"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.76958"
                        xFract="0.61879358"
                        y3="3.14866"
                        yFract="0.40849941"
                        z3="9.67538"
                        zFract="0.483769"/>
                  <atom elementType="C"
                        id="a40"
                        x3="5.48194"
                        xFract="0.71121342"
                        y3="4.01448"
                        yFract="0.52082876"
                        z3="8.8541"
                        zFract="0.442705"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.99385"
                        xFract="0.2586772"
                        y3="1.88931"
                        yFract="0.24511443"
                        z3="10.57005"
                        zFract="0.5285025"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.70519"
                        xFract="0.3509647"
                        y3="4.84979"
                        yFract="0.62919983"
                        z3="9.09332"
                        zFract="0.454666"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.35314"
                        xFract="0.17555306"
                        y3="3.65102"
                        yFract="0.47367436"
                        z3="9.45058"
                        zFract="0.472529"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.29346"
                        xFract="0.68676048"
                        y3="2.6006"
                        yFract="0.33739545"
                        z3="10.4773"
                        zFract="0.523865"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.51767"
                        xFract="0.84558648"
                        y3="4.14423"
                        yFract="0.53766221"
                        z3="9.21644"
                        zFract="0.460822"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.97055"
                        xFract="0.38539185"
                        y3="1.90563"
                        yFract="0.24723175"
                        z3="10.50559"
                        zFract="0.5252795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" 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 a8" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" 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 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" 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 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C4H5Cu36O">
                  <atomArray count="4 5 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/C4H5O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3,5H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,46;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:1.2,2.3,3.3,4.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3C3CHHHHHO/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;s19;s25s26;s26s27s29;s19s22s28;s19s20s22s23s31;s20s21s23s24s32;s22s25s31;s22s23s25s26s29s34;s23s24s26s27s30s33s35;s32;s37;s38;s35s36s39;;s37;s37;s39;s40;s38s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
