<?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">2020-01-18T15:00:18.000+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="1.2438456"
                        xFract="0.16137347"
                        y3="1.32587383"
                        yFract="0.17201561"
                        z3="5.456447"
                        zFract="0.27282235"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28190128"
                        xFract="0.16631072"
                        y3="3.8813885"
                        yFract="0.5035618"
                        z3="5.4800338"
                        zFract="0.27400169"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.32777459"
                        xFract="0.17226221"
                        y3="6.41409528"
                        yFract="0.83214895"
                        z3="5.4615242"
                        zFract="0.27307621"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85896369"
                        xFract="0.50065246"
                        y3="1.29345191"
                        yFract="0.16780927"
                        z3="5.436727"
                        zFract="0.27183635"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.8422911"
                        xFract="0.4984894"
                        y3="3.83871704"
                        yFract="0.49802571"
                        z3="5.4387918"
                        zFract="0.27193959"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.83812623"
                        xFract="0.49794906"
                        y3="6.38941769"
                        yFract="0.82894734"
                        z3="5.4360648"
                        zFract="0.27180324"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.42908415"
                        xFract="0.83409357"
                        y3="1.29927975"
                        yFract="0.16856536"
                        z3="5.4359034"
                        zFract="0.27179517"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.42259436"
                        xFract="0.8332516"
                        y3="3.83129937"
                        yFract="0.49706336"
                        z3="5.4399652"
                        zFract="0.27199826"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.42100068"
                        xFract="0.83304484"
                        y3="6.40710825"
                        yFract="0.83124247"
                        z3="5.423844"
                        zFract="0.2711922"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0178246"
                        xFract="0.00231252"
                        y3="0.01443083"
                        yFract="0.00187222"
                        z3="7.1653672"
                        zFract="0.35826836"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.69000592"
                        xFract="0.99768246"
                        y3="2.65954624"
                        yFract="0.34504299"
                        z3="7.3735424"
                        zFract="0.36867712"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02795313"
                        xFract="0.00362657"
                        y3="5.20752061"
                        yFract="0.67561092"
                        z3="7.1721646"
                        zFract="0.35860823"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.5796299"
                        xFract="0.33467484"
                        y3="0.03751659"
                        yFract="0.00486731"
                        z3="7.1820698"
                        zFract="0.35910349"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.51481319"
                        xFract="0.32626568"
                        y3="2.56001144"
                        yFract="0.33212959"
                        z3="7.1571326"
                        zFract="0.35785663"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.59648531"
                        xFract="0.33686162"
                        y3="5.2329027"
                        yFract="0.67890393"
                        z3="7.4864834"
                        zFract="0.37432417"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14650697"
                        xFract="0.66769516"
                        y3="7.65605453"
                        yFract="0.99327769"
                        z3="7.1289158"
                        zFract="0.35644579"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.08812086"
                        xFract="0.66012029"
                        y3="2.45488921"
                        yFract="0.31849129"
                        z3="7.2533762"
                        zFract="0.36266881"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.13838527"
                        xFract="0.66664147"
                        y3="5.09072458"
                        yFract="0.66045809"
                        z3="7.1732016"
                        zFract="0.35866008"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.95455597"
                        xFract="0.77252945"
                        y3="3.72174373"
                        yFract="0.48284988"
                        z3="9.8192676"
                        zFract="0.49096338"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.97118663"
                        xFract="0.64494953"
                        y3="4.75462518"
                        yFract="0.61685338"
                        z3="9.288645"
                        zFract="0.46443225"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.62983062"
                        xFract="0.4709253"
                        y3="4.5281027"
                        yFract="0.58746491"
                        z3="9.0427918"
                        zFract="0.45213959"/>
                  <atom elementType="C"
                        id="a40"
                        x3="2.97316765"
                        xFract="0.38573146"
                        y3="3.33850215"
                        yFract="0.43312906"
                        z3="9.7160572"
                        zFract="0.48580286"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.87817791"
                        xFract="0.89235789"
                        y3="4.22357241"
                        yFract="0.5479559"
                        z3="10.156694"
                        zFract="0.5078347"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.52621696"
                        xFract="0.7169578"
                        y3="3.179509"
                        yFract="0.41250168"
                        z3="10.6818414"
                        zFract="0.53409207"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.39686658"
                        xFract="0.7001762"
                        y3="5.76475732"
                        yFract="0.74790544"
                        z3="9.1175892"
                        zFract="0.45587946"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.10068586"
                        xFract="0.40227536"
                        y3="2.38434571"
                        yFract="0.30933915"
                        z3="9.135945"
                        zFract="0.45679725"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.89184624"
                        xFract="0.24544348"
                        y3="3.48548073"
                        yFract="0.4521977"
                        z3="9.8313566"
                        zFract="0.49156783"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.41423366"
                        xFract="0.44295428"
                        y3="3.12425861"
                        yFract="0.40533363"
                        z3="10.706282"
                        zFract="0.5353141"/>
                  <atom elementType="O"
                        id="a47"
                        x3="6.28822762"
                        xFract="0.81581919"
                        y3="2.73220093"
                        yFract="0.35446903"
                        z3="8.8188874"
                        zFract="0.44094437"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" 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="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
               </bondArray>
               <formula concise="C4H6Cu36O">
                  <atomArray count="4 6 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O.36Cu/c1-2-3-4-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,4H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,39,38,37,47;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:2.2,3.3,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCC3CHHHHHHO3/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;s20s21;s19s22s28;s19s20s22s23s31;s21s24s30;s24s27;s22s23s25s26s29s32;s23s24s26s27s33s34s35;;s36s37;s33s38;s39;s37;s37;s38;s40;s40;s40;s29s35s37;/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">424.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 4 6 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.707869219 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                        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="1.24385"
                        xFract="0.16137404"
                        y3="1.32587"
                        yFract="0.17201511"
                        z3="5.45645"
                        zFract="0.2728225"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.2819"
                        xFract="0.16631055"
                        y3="3.88139"
                        yFract="0.50356199"
                        z3="5.48003"
                        zFract="0.2740015"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.32777"
                        xFract="0.17226162"
                        y3="6.4141"
                        yFract="0.83214956"
                        z3="5.46152"
                        zFract="0.273076"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85896"
                        xFract="0.50065198"
                        y3="1.29345"
                        yFract="0.16780902"
                        z3="5.43673"
                        zFract="0.2718365"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84229"
                        xFract="0.49848926"
                        y3="3.83872"
                        yFract="0.49802609"
                        z3="5.43879"
                        zFract="0.2719395"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.83813"
                        xFract="0.49794955"
                        y3="6.38942"
                        yFract="0.82894764"
                        z3="5.43606"
                        zFract="0.271803"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.42908"
                        xFract="0.83409303"
                        y3="1.29928"
                        yFract="0.16856539"
                        z3="5.4359"
                        zFract="0.271795"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.42259"
                        xFract="0.83325103"
                        y3="3.8313"
                        yFract="0.49706344"
                        z3="5.43997"
                        zFract="0.2719985"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.4210"
                        xFract="0.83304475"
                        y3="6.40711"
                        yFract="0.8312427"
                        z3="5.42384"
                        zFract="0.271192"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01782"
                        xFract="0.00231192"
                        y3="0.01443"
                        yFract="0.00187211"
                        z3="7.16537"
                        zFract="0.3582685"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.69001"
                        xFract="0.99768299"
                        y3="2.65955"
                        yFract="0.34504348"
                        z3="7.37354"
                        zFract="0.368677"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02795"
                        xFract="0.00362616"
                        y3="5.20752"
                        yFract="0.67561084"
                        z3="7.17216"
                        zFract="0.358608"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.57963"
                        xFract="0.33467485"
                        y3="0.03752"
                        yFract="0.00486775"
                        z3="7.18207"
                        zFract="0.3591035"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.51481"
                        xFract="0.32626527"
                        y3="2.56001"
                        yFract="0.3321294"
                        z3="7.15713"
                        zFract="0.3578565"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.59649"
                        xFract="0.33686223"
                        y3="5.2329"
                        yFract="0.67890358"
                        z3="7.48648"
                        zFract="0.374324"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14651"
                        xFract="0.66769555"
                        y3="7.65605"
                        yFract="0.9932771"
                        z3="7.12892"
                        zFract="0.356446"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.08812"
                        xFract="0.66012018"
                        y3="2.45489"
                        yFract="0.31849139"
                        z3="7.25338"
                        zFract="0.362669"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.13839"
                        xFract="0.66664208"
                        y3="5.09072"
                        yFract="0.6604575"
                        z3="7.1732"
                        zFract="0.35866"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.95456"
                        xFract="0.77252997"
                        y3="3.72174"
                        yFract="0.4828494"
                        z3="9.81927"
                        zFract="0.4909635"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.97119"
                        xFract="0.64494997"
                        y3="4.75463"
                        yFract="0.61685401"
                        z3="9.28865"
                        zFract="0.4644325"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.62983"
                        xFract="0.47092522"
                        y3="4.5281"
                        yFract="0.58746456"
                        z3="9.04279"
                        zFract="0.4521395"/>
                  <atom elementType="C"
                        id="a40"
                        x3="2.97317"
                        xFract="0.38573177"
                        y3="3.3385"
                        yFract="0.43312878"
                        z3="9.71606"
                        zFract="0.485803"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.87818"
                        xFract="0.89235816"
                        y3="4.22357"
                        yFract="0.54795559"
                        z3="10.15669"
                        zFract="0.5078345"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.52622"
                        xFract="0.71695819"
                        y3="3.17951"
                        yFract="0.41250181"
                        z3="10.68184"
                        zFract="0.534092"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.39687"
                        xFract="0.70017664"
                        y3="5.76476"
                        yFract="0.74790579"
                        z3="9.11759"
                        zFract="0.4558795"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.10069"
                        xFract="0.4022759"
                        y3="2.38435"
                        yFract="0.30933971"
                        z3="9.13595"
                        zFract="0.4567975"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.89185"
                        xFract="0.24544397"
                        y3="3.48548"
                        yFract="0.4521976"
                        z3="9.83136"
                        zFract="0.491568"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.41423"
                        xFract="0.44295381"
                        y3="3.12426"
                        yFract="0.40533381"
                        z3="10.70628"
                        zFract="0.535314"/>
                  <atom elementType="O"
                        id="a47"
                        x3="6.28823"
                        xFract="0.8158195"
                        y3="2.7322"
                        yFract="0.35446891"
                        z3="8.81889"
                        zFract="0.4409445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" 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 a15" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" 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="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
               </bondArray>
               <formula concise="C4H6Cu36O">
                  <atomArray count="4 6 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O.36Cu/c1-2-3-4-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,4H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,39,38,37,47;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:2.2,3.3,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCC3CHHHHHHO3/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;s20s21;s19s22s28;s19s20s22s23s31;s21s24s30;s24s27;s22s23s25s26s29s32;s23s24s26s27s33s34s35;;s36s37;s33s38;s39;s37;s37;s38;s40;s40;s40;s29s35s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
