<?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 Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-11-04T22:11:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.118499756</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.118499756101633</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.484399795</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.83437417"
                        xFract="0.41963136"
                        y3="0.71302582"
                        yFract="0.08136891"
                        z3="3.45767902"
                        zFract="0.11342454"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="6.31866357"
                        xFract="0.91595679"
                        y3="5.10858857"
                        yFract="0.58298069"
                        z3="3.62340441"
                        zFract="0.11886094"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.05129562"
                        xFract="0.66718316"
                        y3="2.94378839"
                        yFract="0.33593854"
                        z3="3.52088599"
                        zFract="0.11549796"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-2.54895193"
                        xFract="0.16259634"
                        y3="7.26453798"
                        yFract="0.82901281"
                        z3="3.49734502"
                        zFract="0.11472573"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.2914093"
                        xFract="0.16120428"
                        y3="5.06201335"
                        yFract="0.57766563"
                        z3="3.54358101"
                        zFract="0.11624244"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="2.40043907"
                        xFract="0.40226442"
                        y3="2.89230552"
                        yFract="0.33006343"
                        z3="3.47049924"
                        zFract="0.11384509"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.3034237"
                        xFract="0.1642741"
                        y3="0.62143166"
                        yFract="0.07091639"
                        z3="3.59285264"
                        zFract="0.11785873"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.01083995"
                        xFract="0.41941255"
                        y3="7.33174654"
                        yFract="0.8366825"
                        z3="3.41479327"
                        zFract="0.11201773"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.5938429"
                        xFract="0.91851443"
                        y3="2.94473776"
                        yFract="0.33604688"
                        z3="3.54041308"
                        zFract="0.11613852"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-0.02767804"
                        xFract="0.16537756"
                        y3="2.94630649"
                        yFract="0.3362259"
                        z3="3.53255267"
                        zFract="0.11588067"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.31854311"
                        xFract="0.67038769"
                        y3="0.80501316"
                        yFract="0.0918663"
                        z3="3.43612381"
                        zFract="0.11271745"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.531709"
                        xFract="0.67024541"
                        y3="7.36150869"
                        yFract="0.84007889"
                        z3="3.4205411"
                        zFract="0.11220628"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.75477208"
                        xFract="0.66234201"
                        y3="5.10458823"
                        yFract="0.58252418"
                        z3="3.5247569"
                        zFract="0.11562494"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.33948563"
                        xFract="0.42216653"
                        y3="5.07873029"
                        yFract="0.57957333"
                        z3="3.42742417"
                        zFract="0.11243207"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.98949633"
                        xFract="0.91219586"
                        y3="7.34486062"
                        yFract="0.83817905"
                        z3="3.60920082"
                        zFract="0.11839501"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.81395376"
                        xFract="0.91619724"
                        y3="0.79083325"
                        yFract="0.09024812"
                        z3="3.42512168"
                        zFract="0.11235654"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.4955733"
                        xFract="0.33332819"
                        y3="1.51936866"
                        yFract="0.17338695"
                        z3="5.5703406"
                        zFract="0.18272758"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.28607522"
                        xFract="0.83442462"
                        y3="3.73612035"
                        yFract="0.42635769"
                        z3="5.58928727"
                        zFract="0.1833491"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-2.55596699"
                        xFract="0.07991832"
                        y3="5.82769363"
                        yFract="0.66504335"
                        z3="5.56398217"
                        zFract="0.182519"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-1.32406347"
                        xFract="0.32627028"
                        y3="8.01147841"
                        yFract="0.91425198"
                        z3="5.54918534"
                        zFract="0.18203361"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.92613226"
                        xFract="0.5728209"
                        y3="1.50680778"
                        yFract="0.17195353"
                        z3="5.42545709"
                        zFract="0.17797487"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.66609421"
                        xFract="0.57433635"
                        y3="3.71581711"
                        yFract="0.42404073"
                        z3="5.49928817"
                        zFract="0.1803968"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-1.27256946"
                        xFract="0.07401951"
                        y3="3.50140281"
                        yFract="0.39957225"
                        z3="5.58109093"
                        zFract="0.18308023"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.89185564"
                        xFract="0.81806678"
                        y3="5.864296"
                        yFract="0.66922033"
                        z3="5.50759029"
                        zFract="0.18066914"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-3.88262332"
                        xFract="0.07512899"
                        y3="8.04159318"
                        yFract="0.91768861"
                        z3="5.60334088"
                        zFract="0.18381011"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="1.23316125"
                        xFract="0.32731044"
                        y3="3.60046487"
                        yFract="0.41087699"
                        z3="5.51268851"
                        zFract="0.18083638"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-0.00969322"
                        xFract="0.33739358"
                        y3="5.9298666"
                        yFract="0.6767031"
                        z3="5.33893048"
                        zFract="0.17513648"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.00029642"
                        xFract="0.08106818"
                        y3="1.42129453"
                        yFract="0.16219495"
                        z3="5.5808751"
                        zFract="0.18307315"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.15773431"
                        xFract="0.57532084"
                        y3="8.07767784"
                        yFract="0.92180651"
                        z3="5.42886616"
                        zFract="0.1780867"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.46050247"
                        xFract="0.82110405"
                        y3="1.46849963"
                        yFract="0.16758189"
                        z3="5.43638727"
                        zFract="0.17833342"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.44677365"
                        xFract="0.58363998"
                        y3="5.99079541"
                        yFract="0.68365616"
                        z3="5.42046344"
                        zFract="0.17781106"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.74839904"
                        xFract="0.83619714"
                        y3="8.16256918"
                        yFract="0.93149412"
                        z3="5.54935545"
                        zFract="0.18203919"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.66154452"
                        xFract="0.49178857"
                        y3="2.27698517"
                        yFract="0.25984445"
                        z3="7.64868498"
                        zFract="0.25090489"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.41123242"
                        xFract="0.24114104"
                        y3="0.04980189"
                        yFract="0.00568328"
                        z3="7.53942858"
                        zFract="0.24732088"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-3.82912024"
                        xFract="0.00154053"
                        y3="6.65922975"
                        yFract="0.75993639"
                        z3="7.66165304"
                        zFract="0.25133029"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.84268793"
                        xFract="0.48181692"
                        y3="0.05642408"
                        yFract="0.00643899"
                        z3="7.65099539"
                        zFract="0.25098068"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="7.51717447"
                        xFract="0.99687994"
                        y3="4.45094615"
                        yFract="0.50793201"
                        z3="7.62827537"
                        zFract="0.25023538"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.95874014"
                        xFract="0.74205011"
                        y3="4.41619906"
                        yFract="0.50396675"
                        z3="7.74663532"
                        zFract="0.25411802"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-1.40673197"
                        xFract="0.24211726"
                        y3="6.67981918"
                        yFract="0.76228601"
                        z3="7.54591658"
                        zFract="0.24753371"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.16206127"
                        xFract="0.74229688"
                        y3="2.33631056"
                        yFract="0.26661453"
                        z3="7.71548361"
                        zFract="0.25309613"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="1.19472557"
                        xFract="0.24831134"
                        y3="2.28251849"
                        yFract="0.2604759"
                        z3="7.8452112"
                        zFract="0.25735167"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-0.18494776"
                        xFract="0.24093658"
                        y3="4.54293455"
                        yFract="0.51842952"
                        z3="7.47905057"
                        zFract="0.24534026"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.74082316"
                        xFract="0.98960453"
                        y3="2.20401739"
                        yFract="0.25151753"
                        z3="7.50699623"
                        zFract="0.24625698"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.28071642"
                        xFract="0.47592103"
                        y3="4.39055897"
                        yFract="0.50104076"
                        z3="7.4378256"
                        zFract="0.24398793"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.09522565"
                        xFract="0.48731098"
                        y3="6.64350669"
                        yFract="0.75814211"
                        z3="7.54228893"
                        zFract="0.24741471"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="10.04553085"
                        xFract="0.99928158"
                        y3="0.11379499"
                        yFract="0.01298603"
                        z3="7.78464205"
                        zFract="0.25536478"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.4957442"
                        xFract="0.74370807"
                        y3="0.05103614"
                        yFract="0.00582413"
                        z3="7.65293572"
                        zFract="0.25104433"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="3.60762845"
                        xFract="0.73094958"
                        y3="6.56184798"
                        yFract="0.7488234"
                        z3="7.53990902"
                        zFract="0.24733664"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.82034067"
                        xFract="0.50516999"
                        y3="2.23646168"
                        yFract="0.25522"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="2.5555793"
                        xFract="0.25519004"
                        y3="0.04600511"
                        yFract="0.00525"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-3.7682306"
                        xFract="0.00521"
                        y3="6.61807603"
                        yFract="0.75524002"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.08479879"
                        xFract="0.50515997"
                        y3="0.04618037"
                        yFract="0.00527"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-2.50402519"
                        xFract="0.00512998"
                        y3="4.42700562"
                        yFract="0.50519997"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.08550774"
                        xFract="0.75523001"
                        y3="4.42761885"
                        yFract="0.50526995"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-1.23961725"
                        xFract="0.25512001"
                        y3="6.61825103"
                        yFract="0.75525999"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.34890337"
                        xFract="0.75510001"
                        y3="2.23707508"
                        yFract="0.25529"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="1.29182897"
                        xFract="0.25525001"
                        y3="2.23593591"
                        yFract="0.25516"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="0.02585292"
                        xFract="0.25513998"
                        y3="4.42674238"
                        yFract="0.50516993"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-1.23825141"
                        xFract="0.00526"
                        y3="2.23689983"
                        yFract="0.25527"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="2.5558828"
                        xFract="0.50518"
                        y3="4.42674238"
                        yFract="0.50516993"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="1.29021006"
                        xFract="0.50511003"
                        y3="6.61772561"
                        yFract="0.75520003"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="0.02600454"
                        xFract="0.00518"
                        y3="0.04574222"
                        yFract="0.00522"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="7.61467689"
                        xFract="0.75516999"
                        y3="0.04591748"
                        yFract="0.00524"
                        z3="1.39990948"
                        zFract="0.04592216"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="3.82074561"
                        xFract="0.75519001"
                        y3="6.61755008"
                        yFract="0.75518"
                        z3="1.39990948"
                        zFract="0.04592216"/>
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                        xFract="0.62806851"
                        y3="5.11089566"
                        yFract="0.58324397"
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                  <atom elementType="C"
                        id="a66"
                        x3="3.51292577"
                        xFract="0.62806851"
                        y3="4.92280934"
                        yFract="0.56177998"
                        z3="9.06453597"
                        zFract="0.29734999"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a49" order="S"/>
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a4 a25" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a6 a26" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a8 a61" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a58" order="S"/>
                  <bond atomRefs2="a10 a59" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a11 a63" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a61" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a64" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a60" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a61" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a58" order="S"/>
                  <bond atomRefs2="a14 a60" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a64" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
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                  <bond atomRefs2="a25 a35" order="S"/>
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                  <bond atomRefs2="a26 a42" order="S"/>
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                  <bond atomRefs2="a27 a31" order="S"/>
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                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a66" order="S"/>
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                  <bond atomRefs2="a38 a40" order="S"/>
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                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a66" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
               </bondArray>
               <formula concise="CCu64O">
                  <atomArray count="1 64 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4094.9540999999954</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">714.0000</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">0.05</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 16.000 12.011</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 6.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-262.93496428</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-262.92168116</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-262.92832272</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2221</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
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                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
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                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
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                  <bond atomRefs2="a27 a29" order="S"/>
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                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
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                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a66" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a66" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
               </bondArray>
               <formula concise="CCu64O">
                  <atomArray count="1 64 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4094.9540999999954</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
