<?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">2019-12-07T11:53:09.000+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="1.25794784"
                        xFract="0.16320306"
                        y3="1.37649711"
                        yFract="0.17858335"
                        z3="5.4807042"
                        zFract="0.27403521"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28697799"
                        xFract="0.16696936"
                        y3="3.8943001"
                        yFract="0.50523692"
                        z3="5.492924"
                        zFract="0.2746462"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29294141"
                        xFract="0.16774304"
                        y3="6.43728702"
                        yFract="0.83515779"
                        z3="5.4364824"
                        zFract="0.27182412"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85585163"
                        xFract="0.50024871"
                        y3="1.30038282"
                        yFract="0.16870847"
                        z3="5.448544"
                        zFract="0.2724272"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.83257063"
                        xFract="0.49722829"
                        y3="3.82688985"
                        yFract="0.49649128"
                        z3="5.4374074"
                        zFract="0.27187037"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.82341846"
                        xFract="0.49604091"
                        y3="6.39589584"
                        yFract="0.8297878"
                        z3="5.4118624"
                        zFract="0.27059312"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.42564953"
                        xFract="0.83364797"
                        y3="1.29896103"
                        yFract="0.16852401"
                        z3="5.4335206"
                        zFract="0.27167603"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.39618188"
                        xFract="0.82982491"
                        y3="3.82713111"
                        yFract="0.49652258"
                        z3="5.4569784"
                        zFract="0.27284892"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.41789996"
                        xFract="0.83264256"
                        y3="6.40098558"
                        yFract="0.83044813"
                        z3="5.4038502"
                        zFract="0.27019251"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00801988"
                        xFract="0.00104048"
                        y3="0.04336671"
                        yFract="0.00562629"
                        z3="7.162507"
                        zFract="0.35812535"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.68668121"
                        xFract="0.99725112"
                        y3="2.72693375"
                        yFract="0.35378568"
                        z3="7.388465"
                        zFract="0.36942325"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.68328898"
                        xFract="0.99681102"
                        y3="5.23806644"
                        yFract="0.67957386"
                        z3="7.1719712"
                        zFract="0.35859856"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.55254892"
                        xFract="0.33116142"
                        y3="0.05036021"
                        yFract="0.00653361"
                        z3="7.1482402"
                        zFract="0.35741201"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.46111663"
                        xFract="0.31929922"
                        y3="2.6025437"
                        yFract="0.33764762"
                        z3="7.276348"
                        zFract="0.3638174"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.50288172"
                        xFract="0.32471772"
                        y3="5.27632483"
                        yFract="0.68453741"
                        z3="7.3950928"
                        zFract="0.36975464"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.15245151"
                        xFract="0.66846639"
                        y3="7.61372353"
                        yFract="0.98778577"
                        z3="7.122857"
                        zFract="0.35614285"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.17988127"
                        xFract="0.67202506"
                        y3="2.35093056"
                        yFract="0.30500395"
                        z3="7.2877778"
                        zFract="0.36438889"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.1287744"
                        xFract="0.66539458"
                        y3="5.14016208"
                        yFract="0.66687199"
                        z3="7.1822502"
                        zFract="0.35911251"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.72035583"
                        xFract="0.7421449"
                        y3="3.57870587"
                        yFract="0.4642925"
                        z3="9.7900394"
                        zFract="0.48950197"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.36406275"
                        xFract="0.56618277"
                        y3="3.87585009"
                        yFract="0.50284326"
                        z3="9.1314234"
                        zFract="0.45657117"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.88239399"
                        xFract="0.50369225"
                        y3="5.14187655"
                        yFract="0.66709442"
                        z3="8.80302"
                        zFract="0.440151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.25819445"
                        xFract="0.81192276"
                        y3="4.52076712"
                        yFract="0.58651321"
                        z3="9.989169"
                        zFract="0.49945845"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.56802814"
                        xFract="0.72238228"
                        y3="3.04259058"
                        yFract="0.39473822"
                        z3="10.7454662"
                        zFract="0.53727331"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.26906094"
                        xFract="0.55385747"
                        y3="5.98009129"
                        yFract="0.77584234"
                        z3="9.4005682"
                        zFract="0.47002841"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.46197718"
                        xFract="0.83836103"
                        y3="2.72071497"
                        yFract="0.35297887"
                        z3="8.9179106"
                        zFract="0.44589553"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.76628226"
                        xFract="0.4886282"
                        y3="2.74689767"
                        yFract="0.35637575"
                        z3="8.7513498"
                        zFract="0.43756749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" 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 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" 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 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 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a35" 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="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O2">
                  <atomArray count="3 3 36 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2355.6869</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3O2.36Cu/c1-3(5)2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,37,38,43,44;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:1.2,3.3,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CHHHO3O3/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;s26;s26s27s29;s19s22s28;s19s20s22s23s31;s20s21s24s32;s24s27;s22s25s26s29;s23s24s26s27s30s33s34;;s37;s33s36s38;s37;s37;s39;s29s35s37;s32s35s38;/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">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">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 3 3 2</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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                  <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="1.25795"
                        xFract="0.16320334"
                        y3="1.3765"
                        yFract="0.17858373"
                        z3="5.4807"
                        zFract="0.274035"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28698"
                        xFract="0.16696962"
                        y3="3.8943"
                        yFract="0.50523691"
                        z3="5.49292"
                        zFract="0.274646"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29294"
                        xFract="0.16774286"
                        y3="6.43729"
                        yFract="0.83515818"
                        z3="5.43648"
                        zFract="0.271824"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85585"
                        xFract="0.5002485"
                        y3="1.30038"
                        yFract="0.1687081"
                        z3="5.44854"
                        zFract="0.272427"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.83257"
                        xFract="0.49722821"
                        y3="3.82689"
                        yFract="0.4964913"
                        z3="5.43741"
                        zFract="0.2718705"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.82342"
                        xFract="0.49604111"
                        y3="6.3959"
                        yFract="0.82978834"
                        z3="5.41186"
                        zFract="0.270593"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.42565"
                        xFract="0.83364803"
                        y3="1.29896"
                        yFract="0.16852388"
                        z3="5.43352"
                        zFract="0.271676"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.39618"
                        xFract="0.82982467"
                        y3="3.82713"
                        yFract="0.49652244"
                        z3="5.45698"
                        zFract="0.272849"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.4179"
                        xFract="0.83264257"
                        y3="6.40099"
                        yFract="0.8304487"
                        z3="5.40385"
                        zFract="0.2701925"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00802"
                        xFract="0.0010405"
                        y3="0.04337"
                        yFract="0.00562672"
                        z3="7.16251"
                        zFract="0.3581255"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.68668"
                        xFract="0.99725096"
                        y3="2.72693"
                        yFract="0.35378519"
                        z3="7.38847"
                        zFract="0.3694235"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.68329"
                        xFract="0.99681115"
                        y3="5.23807"
                        yFract="0.67957432"
                        z3="7.17197"
                        zFract="0.3585985"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.55255"
                        xFract="0.33116156"
                        y3="0.05036"
                        yFract="0.00653358"
                        z3="7.14824"
                        zFract="0.357412"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.46112"
                        xFract="0.31929966"
                        y3="2.60254"
                        yFract="0.33764714"
                        z3="7.27635"
                        zFract="0.3638175"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.50288"
                        xFract="0.3247175"
                        y3="5.27632"
                        yFract="0.68453678"
                        z3="7.39509"
                        zFract="0.3697545"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.15245"
                        xFract="0.66846619"
                        y3="7.61372"
                        yFract="0.98778531"
                        z3="7.12286"
                        zFract="0.356143"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.17988"
                        xFract="0.67202489"
                        y3="2.35093"
                        yFract="0.30500388"
                        z3="7.28778"
                        zFract="0.364389"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.12877"
                        xFract="0.66539401"
                        y3="5.14016"
                        yFract="0.66687172"
                        z3="7.18225"
                        zFract="0.3591125"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.72036"
                        xFract="0.74214544"
                        y3="3.57871"
                        yFract="0.46429304"
                        z3="9.79004"
                        zFract="0.489502"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.36406"
                        xFract="0.56618241"
                        y3="3.87585"
                        yFract="0.50284325"
                        z3="9.13142"
                        zFract="0.456571"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.88239"
                        xFract="0.50369173"
                        y3="5.14188"
                        yFract="0.66709487"
                        z3="8.80302"
                        zFract="0.440151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.25819"
                        xFract="0.81192218"
                        y3="4.52077"
                        yFract="0.58651358"
                        z3="9.98917"
                        zFract="0.4994585"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.56803"
                        xFract="0.72238252"
                        y3="3.04259"
                        yFract="0.39473815"
                        z3="10.74547"
                        zFract="0.5372735"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.26906"
                        xFract="0.55385735"
                        y3="5.98009"
                        yFract="0.77584217"
                        z3="9.40057"
                        zFract="0.4700285"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.46198"
                        xFract="0.8383614"
                        y3="2.72071"
                        yFract="0.35297823"
                        z3="8.91791"
                        zFract="0.4458955"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.76628"
                        xFract="0.48862791"
                        y3="2.7469"
                        yFract="0.35637605"
                        z3="8.75135"
                        zFract="0.4375675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 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 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 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" 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 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" 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 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 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a35" 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="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O2">
                  <atomArray count="3 3 36 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2355.6869</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3O2.36Cu/c1-3(5)2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,37,38,43,44;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:1.2,3.3,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CHHHO3O3/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;s26;s26s27s29;s19s22s28;s19s20s22s23s31;s20s21s24s32;s24s27;s22s25s26s29;s23s24s26s27s30s33s34;;s37;s33s36s38;s37;s37;s39;s29s35s37;s32s35s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
