<?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">2020-01-19T21:07:31.000+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="1.28824069"
                        xFract="0.16713318"
                        y3="1.29298419"
                        yFract="0.16774859"
                        z3="5.4338918"
                        zFract="0.27169459"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.23856494"
                        xFract="0.16068837"
                        y3="3.87487211"
                        yFract="0.50271638"
                        z3="5.4648198"
                        zFract="0.27324099"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.26298817"
                        xFract="0.16385698"
                        y3="6.37487055"
                        yFract="0.82706003"
                        z3="5.5034342"
                        zFract="0.27517171"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.83537098"
                        xFract="0.4975916"
                        y3="1.28319404"
                        yFract="0.16647844"
                        z3="5.4243394"
                        zFract="0.27121697"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84620069"
                        xFract="0.49899662"
                        y3="3.86473418"
                        yFract="0.50140111"
                        z3="5.3887134"
                        zFract="0.26943567"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.83946763"
                        xFract="0.49812309"
                        y3="6.39493544"
                        yFract="0.8296632"
                        z3="5.4464836"
                        zFract="0.27232418"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40707287"
                        xFract="0.83123788"
                        y3="1.30290337"
                        yFract="0.16903548"
                        z3="5.440841"
                        zFract="0.27204205"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40585233"
                        xFract="0.83107953"
                        y3="3.85968476"
                        yFract="0.50074601"
                        z3="5.4413506"
                        zFract="0.27206753"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.41737914"
                        xFract="0.83257499"
                        y3="6.41104458"
                        yFract="0.83175316"
                        z3="5.4420848"
                        zFract="0.27210424"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01304626"
                        xFract="0.00169259"
                        y3="0.03945296"
                        yFract="0.00511853"
                        z3="7.1814296"
                        zFract="0.35907148"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.67724817"
                        xFract="0.9960273"
                        y3="2.55550496"
                        yFract="0.33154493"
                        z3="7.192835"
                        zFract="0.35964175"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.57985623"
                        xFract="0.98339191"
                        y3="5.15190348"
                        yFract="0.66839529"
                        z3="7.3597328"
                        zFract="0.36798664"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56175866"
                        xFract="0.33235627"
                        y3="7.69378124"
                        yFract="0.99817226"
                        z3="7.1812288"
                        zFract="0.35906144"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.49169459"
                        xFract="0.32326633"
                        y3="2.54065567"
                        yFract="0.32961842"
                        z3="7.2598326"
                        zFract="0.36299163"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.52186481"
                        xFract="0.32718054"
                        y3="5.09915537"
                        yFract="0.66155188"
                        z3="7.304545"
                        zFract="0.36522725"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13779338"
                        xFract="0.66656468"
                        y3="0.02038284"
                        yFract="0.00264442"
                        z3="7.1451422"
                        zFract="0.35725711"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.10178422"
                        xFract="0.66189294"
                        y3="2.54062461"
                        yFract="0.32961439"
                        z3="7.2171646"
                        zFract="0.36085823"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.11751413"
                        xFract="0.6639337"
                        y3="5.16458825"
                        yFract="0.67004098"
                        z3="7.307983"
                        zFract="0.36539915"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.79365984"
                        xFract="0.4921801"
                        y3="3.80250455"
                        yFract="0.49332759"
                        z3="8.1485002"
                        zFract="0.40742501"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.27159552"
                        xFract="0.5541863"
                        y3="3.59187299"
                        yFract="0.46600077"
                        z3="9.4336386"
                        zFract="0.47168193"/>
                  <atom elementType="C"
                        id="a39"
                        x3="5.53699942"
                        xFract="0.71835669"
                        y3="4.1926042"
                        yFract="0.54393816"
                        z3="9.9887418"
                        zFract="0.49943709"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.14845613"
                        xFract="0.79768558"
                        y3="5.31275353"
                        yFract="0.68926358"
                        z3="9.1411234"
                        zFract="0.45705617"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.85600295"
                        xFract="0.3705308"
                        y3="2.40128545"
                        yFract="0.31153687"
                        z3="9.864142"
                        zFract="0.4932071"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.25181156"
                        xFract="0.81109466"
                        y3="3.36402537"
                        yFract="0.43644038"
                        z3="10.1156478"
                        zFract="0.50578239"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.31617783"
                        xFract="0.68970784"
                        y3="4.54101199"
                        yFract="0.58913973"
                        z3="11.0127468"
                        zFract="0.55063734"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.21266922"
                        xFract="0.93575397"
                        y3="5.45543405"
                        yFract="0.7077746"
                        z3="9.4342242"
                        zFract="0.47171121"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.6832318"
                        xFract="0.73732852"
                        y3="6.28176319"
                        yFract="0.81498051"
                        z3="9.3939476"
                        zFract="0.46969738"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.63671236"
                        xFract="0.47181812"
                        y3="2.78786554"
                        yFract="0.36169082"
                        z3="10.3278302"
                        zFract="0.51639151"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C4H5Cu36O">
                  <atomArray count="4 5 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5H,1,3H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,46;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.3,2.1,4.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC5C3CCHHHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s25s26;s26s27s29;s21s24;s19s20s22s23;s20s21s23s24s31s32;s22s25;s22s23s25s26s29s32s34;s23s24s26s27s30s33s35;s32s33s35s36;s37;s38;s36s39;;s39;s39;s40;s40;s38s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">423.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 4 5 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.707869219 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                        y3="6.42322"
                        yFract="0.83333277"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28824"
                        xFract="0.16713309"
                        y3="1.29298"
                        yFract="0.16774805"
                        z3="5.43389"
                        zFract="0.2716945"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.23856"
                        xFract="0.16068773"
                        y3="3.87487"
                        yFract="0.50271611"
                        z3="5.46482"
                        zFract="0.273241"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.26299"
                        xFract="0.16385722"
                        y3="6.37487"
                        yFract="0.82705996"
                        z3="5.50343"
                        zFract="0.2751715"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.83537"
                        xFract="0.49759147"
                        y3="1.28319"
                        yFract="0.16647792"
                        z3="5.42434"
                        zFract="0.271217"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.8462"
                        xFract="0.49899653"
                        y3="3.86473"
                        yFract="0.50140057"
                        z3="5.38871"
                        zFract="0.2694355"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.83947"
                        xFract="0.4981234"
                        y3="6.39494"
                        yFract="0.82966379"
                        z3="5.44648"
                        zFract="0.272324"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40707"
                        xFract="0.83123751"
                        y3="1.3029"
                        yFract="0.16903504"
                        z3="5.44084"
                        zFract="0.272042"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40585"
                        xFract="0.83107923"
                        y3="3.85968"
                        yFract="0.50074539"
                        z3="5.44135"
                        zFract="0.2720675"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.41738"
                        xFract="0.8325751"
                        y3="6.41104"
                        yFract="0.83175257"
                        z3="5.44208"
                        zFract="0.272104"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01305"
                        xFract="0.00169307"
                        y3="0.03945"
                        yFract="0.00511815"
                        z3="7.18143"
                        zFract="0.3590715"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.67725"
                        xFract="0.99602754"
                        y3="2.5555"
                        yFract="0.33154429"
                        z3="7.19283"
                        zFract="0.3596415"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.57986"
                        xFract="0.9833924"
                        y3="5.1519"
                        yFract="0.66839484"
                        z3="7.35973"
                        zFract="0.3679865"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56176"
                        xFract="0.33235644"
                        y3="7.69378"
                        yFract="0.9981721"
                        z3="7.18123"
                        zFract="0.3590615"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.49169"
                        xFract="0.32326573"
                        y3="2.54066"
                        yFract="0.32961898"
                        z3="7.25983"
                        zFract="0.3629915"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.52186"
                        xFract="0.32717992"
                        y3="5.09916"
                        yFract="0.66155248"
                        z3="7.30454"
                        zFract="0.365227"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13779"
                        xFract="0.66656424"
                        y3="0.02038"
                        yFract="0.00264405"
                        z3="7.14514"
                        zFract="0.357257"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.10178"
                        xFract="0.66189239"
                        y3="2.54062"
                        yFract="0.32961379"
                        z3="7.21716"
                        zFract="0.360858"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.11751"
                        xFract="0.66393316"
                        y3="5.16459"
                        yFract="0.67004121"
                        z3="7.30798"
                        zFract="0.365399"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.79366"
                        xFract="0.49218012"
                        y3="3.8025"
                        yFract="0.493327"
                        z3="8.1485"
                        zFract="0.407425"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.2716"
                        xFract="0.55418688"
                        y3="3.59187"
                        yFract="0.46600038"
                        z3="9.43364"
                        zFract="0.471682"/>
                  <atom elementType="C"
                        id="a39"
                        x3="5.5370"
                        xFract="0.71835677"
                        y3="4.1926"
                        yFract="0.54393762"
                        z3="9.98874"
                        zFract="0.499437"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.14846"
                        xFract="0.79768608"
                        y3="5.31275"
                        yFract="0.68926312"
                        z3="9.14112"
                        zFract="0.457056"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.8560"
                        xFract="0.37053042"
                        y3="2.40129"
                        yFract="0.31153746"
                        z3="9.86414"
                        zFract="0.493207"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.25181"
                        xFract="0.81109446"
                        y3="3.36403"
                        yFract="0.43644098"
                        z3="10.11565"
                        zFract="0.5057825"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.31618"
                        xFract="0.68970812"
                        y3="4.54101"
                        yFract="0.58913947"
                        z3="11.01275"
                        zFract="0.5506375"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.21267"
                        xFract="0.93575407"
                        y3="5.45543"
                        yFract="0.70777407"
                        z3="9.43422"
                        zFract="0.471711"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.68323"
                        xFract="0.73732829"
                        y3="6.28176"
                        yFract="0.8149801"
                        z3="9.39395"
                        zFract="0.4696975"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.63671"
                        xFract="0.47181781"
                        y3="2.78787"
                        yFract="0.3616914"
                        z3="10.32783"
                        zFract="0.5163915"/>
               </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 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 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C4H5Cu36O">
                  <atomArray count="4 5 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5H,1,3H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,46;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.3,2.1,4.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC5C3CCHHHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s25s26;s26s27s29;s21s24;s19s20s22s23;s20s21s23s24s31s32;s22s25;s22s23s25s26s29s32s34;s23s24s26s27s30s33s35;s32s33s35s36;s37;s38;s36s39;;s39;s39;s40;s40;s38s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
