<?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">2020-01-19T03:10:17.000+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="1.30088699"
                        xFract="0.16877388"
                        y3="1.29152263"
                        yFract="0.16755897"
                        z3="5.4394508"
                        zFract="0.27197254"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.31632239"
                        xFract="0.17077643"
                        y3="3.85488969"
                        yFract="0.50012391"
                        z3="5.4849092"
                        zFract="0.27424546"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28534076"
                        xFract="0.16675695"
                        y3="6.39340867"
                        yFract="0.82946512"
                        z3="5.4480848"
                        zFract="0.27240424"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.84698612"
                        xFract="0.49909852"
                        y3="1.28983684"
                        yFract="0.16734026"
                        z3="5.4317516"
                        zFract="0.27158758"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84692993"
                        xFract="0.49909123"
                        y3="3.84370496"
                        yFract="0.49867283"
                        z3="5.4634888"
                        zFract="0.27317444"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.84233735"
                        xFract="0.4984954"
                        y3="6.38929051"
                        yFract="0.82893084"
                        z3="5.4451612"
                        zFract="0.27225806"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40314594"
                        xFract="0.83072841"
                        y3="1.29181684"
                        yFract="0.16759714"
                        z3="5.4440786"
                        zFract="0.27220393"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.41077334"
                        xFract="0.83171797"
                        y3="3.8380443"
                        yFract="0.49793843"
                        z3="5.4575662"
                        zFract="0.27287831"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.44494071"
                        xFract="0.83615076"
                        y3="6.40712058"
                        yFract="0.83124407"
                        z3="5.4252708"
                        zFract="0.27126354"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00256109"
                        xFract="0.00033227"
                        y3="7.7062807"
                        yFract="0.99979391"
                        z3="7.1797692"
                        zFract="0.35898846"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.01501239"
                        xFract="0.00194767"
                        y3="2.53799284"
                        yFract="0.32927295"
                        z3="7.1698406"
                        zFract="0.35849203"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.03113648"
                        xFract="0.00403957"
                        y3="5.1306108"
                        yFract="0.66563283"
                        z3="7.2628194"
                        zFract="0.36314097"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56435598"
                        xFract="0.33269324"
                        y3="7.69380459"
                        yFract="0.99817529"
                        z3="7.1662878"
                        zFract="0.35831439"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.52718085"
                        xFract="0.32787023"
                        y3="2.48533653"
                        yFract="0.32244145"
                        z3="7.2743482"
                        zFract="0.36371741"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.53485319"
                        xFract="0.32886562"
                        y3="5.20326818"
                        yFract="0.67505922"
                        z3="7.3490684"
                        zFract="0.36745342"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14278484"
                        xFract="0.66721226"
                        y3="7.67663485"
                        yFract="0.99594773"
                        z3="7.153349"
                        zFract="0.35766745"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.19400132"
                        xFract="0.67385696"
                        y3="2.47156118"
                        yFract="0.32065427"
                        z3="7.273016"
                        zFract="0.3636508"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.17530588"
                        xFract="0.67143146"
                        y3="5.19394552"
                        yFract="0.67384972"
                        z3="7.1690248"
                        zFract="0.35845124"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.12433105"
                        xFract="0.66481811"
                        y3="4.95002683"
                        yFract="0.64220431"
                        z3="9.3065616"
                        zFract="0.46532808"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.85110204"
                        xFract="0.49963251"
                        y3="4.19164819"
                        yFract="0.54381413"
                        z3="9.1581188"
                        zFract="0.45790594"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.62366449"
                        xFract="0.34038778"
                        y3="4.85041118"
                        yFract="0.62928042"
                        z3="9.4273198"
                        zFract="0.47136599"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.0120529"
                        xFract="0.65025142"
                        y3="5.98494586"
                        yFract="0.77647216"
                        z3="9.6999524"
                        zFract="0.48499762"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.77381888"
                        xFract="0.2301309"
                        y3="4.21738693"
                        yFract="0.54715341"
                        z3="9.6814212"
                        zFract="0.48407106"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.67635287"
                        xFract="0.34722344"
                        y3="5.83861189"
                        yFract="0.75748715"
                        z3="9.8988076"
                        zFract="0.49494038"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.2765223"
                        xFract="0.81430057"
                        y3="4.40598423"
                        yFract="0.57162156"
                        z3="9.19592"
                        zFract="0.459796"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.89898749"
                        xFract="0.50584505"
                        y3="2.92046663"
                        yFract="0.37889416"
                        z3="8.7837706"
                        zFract="0.43918853"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 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 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" 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 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" 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 a44" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" 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"/>
                  <bond atomRefs2="a39 a41" 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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <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:1.3,2.3,3.3,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CHHHO1O3/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s21;s19s20;s20s21s28s29;s21s24s28;s19s20s22s23s29;s20s21s23s24s30s31;s24s27s31;s22s23s25s26s32;s23s24s26s27s33s34;s36;s37;s33s38;s37;s39;s39;s37;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">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">423.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 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="1.30089"
                        xFract="0.16877427"
                        y3="1.29152"
                        yFract="0.16755863"
                        z3="5.43945"
                        zFract="0.2719725"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.31632"
                        xFract="0.17077612"
                        y3="3.85489"
                        yFract="0.50012395"
                        z3="5.48491"
                        zFract="0.2742455"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28534"
                        xFract="0.16675685"
                        y3="6.39341"
                        yFract="0.82946529"
                        z3="5.44808"
                        zFract="0.272404"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.84699"
                        xFract="0.49909902"
                        y3="1.28984"
                        yFract="0.16734067"
                        z3="5.43175"
                        zFract="0.2715875"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84693"
                        xFract="0.49909124"
                        y3="3.8437"
                        yFract="0.49867219"
                        z3="5.46349"
                        zFract="0.2731745"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.84234"
                        xFract="0.49849574"
                        y3="6.38929"
                        yFract="0.82893077"
                        z3="5.44516"
                        zFract="0.272258"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40315"
                        xFract="0.83072894"
                        y3="1.29182"
                        yFract="0.16759755"
                        z3="5.44408"
                        zFract="0.272204"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.41077"
                        xFract="0.83171754"
                        y3="3.83804"
                        yFract="0.49793787"
                        z3="5.45757"
                        zFract="0.2728785"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.44494"
                        xFract="0.83615067"
                        y3="6.40712"
                        yFract="0.83124399"
                        z3="5.42527"
                        zFract="0.2712635"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00256"
                        xFract="0.00033213"
                        y3="7.70628"
                        yFract="0.99979382"
                        z3="7.17977"
                        zFract="0.3589885"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.01501"
                        xFract="0.00194736"
                        y3="2.53799"
                        yFract="0.32927258"
                        z3="7.16984"
                        zFract="0.358492"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.03114"
                        xFract="0.00404003"
                        y3="5.13061"
                        yFract="0.66563273"
                        z3="7.26282"
                        zFract="0.363141"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56436"
                        xFract="0.33269376"
                        y3="7.6938"
                        yFract="0.99817469"
                        z3="7.16629"
                        zFract="0.3583145"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.52718"
                        xFract="0.32787012"
                        y3="2.48534"
                        yFract="0.3224419"
                        z3="7.27435"
                        zFract="0.3637175"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.53485"
                        xFract="0.32886521"
                        y3="5.20327"
                        yFract="0.67505946"
                        z3="7.34907"
                        zFract="0.3674535"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14278"
                        xFract="0.66721163"
                        y3="7.67663"
                        yFract="0.9959471"
                        z3="7.15335"
                        zFract="0.3576675"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.1940"
                        xFract="0.67385679"
                        y3="2.47156"
                        yFract="0.32065412"
                        z3="7.27302"
                        zFract="0.363651"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.17531"
                        xFract="0.67143199"
                        y3="5.19395"
                        yFract="0.6738503"
                        z3="7.16902"
                        zFract="0.358451"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.12433"
                        xFract="0.66481797"
                        y3="4.95003"
                        yFract="0.64220472"
                        z3="9.30656"
                        zFract="0.465328"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.8511"
                        xFract="0.49963224"
                        y3="4.19165"
                        yFract="0.54381436"
                        z3="9.15812"
                        zFract="0.457906"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.62366"
                        xFract="0.3403872"
                        y3="4.85041"
                        yFract="0.62928027"
                        z3="9.42732"
                        zFract="0.471366"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.01205"
                        xFract="0.65025104"
                        y3="5.98495"
                        yFract="0.7764727"
                        z3="9.69995"
                        zFract="0.4849975"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.77382"
                        xFract="0.23013105"
                        y3="4.21739"
                        yFract="0.54715381"
                        z3="9.68142"
                        zFract="0.484071"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.67635"
                        xFract="0.34722307"
                        y3="5.83861"
                        yFract="0.75748691"
                        z3="9.89881"
                        zFract="0.4949405"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.27652"
                        xFract="0.81430027"
                        y3="4.40598"
                        yFract="0.57162101"
                        z3="9.19592"
                        zFract="0.459796"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.89899"
                        xFract="0.50584538"
                        y3="2.92047"
                        yFract="0.3788946"
                        z3="8.78377"
                        zFract="0.4391885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a6" order="S"/>
                  <bond atomRefs2="a5 a8" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" 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="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" 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 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" 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 a44" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" 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"/>
                  <bond atomRefs2="a39 a41" 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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <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:1.3,2.3,3.3,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CHHHO1O3/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s21;s19s20;s20s21s28s29;s21s24s28;s19s20s22s23s29;s20s21s23s24s30s31;s24s27s31;s22s23s25s26s32;s23s24s26s27s33s34;s36;s37;s33s38;s37;s39;s39;s37;s32s35s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
