<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-05T22:45:33.000</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="C"
                        id="a1"
                        x3="4.21826208"
                        xFract="0.54726695"
                        y3="4.36144407"
                        yFract="0.56584303"
                        z3="8.6543728"
                        zFract="0.43271864"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.37181633"
                        xFract="0.43745116"
                        y3="3.26577732"
                        yFract="0.42369392"
                        z3="8.7574508"
                        zFract="0.43787254"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.39131863"
                        xFract="0.43998134"
                        y3="3.30036924"
                        yFract="0.42818179"
                        z3="10.6895884"
                        zFract="0.53447942"/>
                  <atom elementType="H"
                        id="a4"
                        x3="4.57407998"
                        xFract="0.59342989"
                        y3="4.8055234"
                        yFract="0.62345679"
                        z3="9.6060846"
                        zFract="0.48030423"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.98610916"
                        xFract="0.38741046"
                        y3="2.75869441"
                        yFract="0.35790623"
                        z3="9.9743822"
                        zFract="0.49871911"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="1.2666498"
                        xFract="0.16433203"
                        y3="1.27168234"
                        yFract="0.16498494"
                        z3="5.4347152"
                        zFract="0.27173576"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.30594814"
                        xFract="0.1694305"
                        y3="3.83831176"
                        yFract="0.49797313"
                        z3="5.4558798"
                        zFract="0.27279399"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="1.32725577"
                        xFract="0.1721949"
                        y3="6.38643166"
                        yFract="0.82855994"
                        z3="5.466717"
                        zFract="0.27333585"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.84003593"
                        xFract="0.49819682"
                        y3="1.30725439"
                        yFract="0.16959997"
                        z3="5.4550116"
                        zFract="0.27275058"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.85049328"
                        xFract="0.49955353"
                        y3="3.85363115"
                        yFract="0.49996063"
                        z3="5.3926962"
                        zFract="0.26963481"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.86598733"
                        xFract="0.50156369"
                        y3="6.41245381"
                        yFract="0.83193599"
                        z3="5.4473394"
                        zFract="0.27236697"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.37990856"
                        xFract="0.82771365"
                        y3="1.32907012"
                        yFract="0.17243029"
                        z3="5.4669408"
                        zFract="0.27334704"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.40194883"
                        xFract="0.8305731"
                        y3="3.86620184"
                        yFract="0.50159152"
                        z3="5.4502588"
                        zFract="0.27251294"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="6.43788862"
                        xFract="0.83523584"
                        y3="6.43901112"
                        yFract="0.83538147"
                        z3="5.4389188"
                        zFract="0.27194594"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.00219181"
                        xFract="0.00028436"
                        y3="0.00325295"
                        yFract="0.00042203"
                        z3="7.1950492"
                        zFract="0.35975246"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.62882348"
                        xFract="0.9897448"
                        y3="2.57152222"
                        yFract="0.33362297"
                        z3="7.1914022"
                        zFract="0.35957011"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.06515207"
                        xFract="0.00845267"
                        y3="5.14326681"
                        yFract="0.66727479"
                        z3="7.1777176"
                        zFract="0.35888588"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.56810409"
                        xFract="0.33317951"
                        y3="7.64510342"
                        yFract="0.99185692"
                        z3="7.1909714"
                        zFract="0.35954857"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="2.44173889"
                        xFract="0.3167852"
                        y3="2.44631606"
                        yFract="0.31737903"
                        z3="7.2533526"
                        zFract="0.36266763"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.65599353"
                        xFract="0.34458207"
                        y3="5.077443"
                        yFract="0.65873497"
                        z3="7.351118"
                        zFract="0.3675559"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14679686"
                        xFract="0.66773277"
                        y3="0.07142805"
                        yFract="0.0092669"
                        z3="7.1833852"
                        zFract="0.35916926"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.04586733"
                        xFract="0.65463842"
                        y3="2.65994659"
                        yFract="0.34509493"
                        z3="7.3688968"
                        zFract="0.36844484"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.2315613"
                        xFract="0.6787299"
                        y3="5.23250629"
                        yFract="0.6788525"
                        z3="7.2296494"
                        zFract="0.36148247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu36O">
                  <atomArray count="2 2 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2327.6768</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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">0.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</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">412.0000</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 C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE Cu 22Jun2005</array>
                  <array dictRef="cc:atomType" size="4">C H O Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.01 1.00 16.00 63.55</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.00 1.00 6.00 11.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">2 2 1 36</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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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="123"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.040329 -0.053102 0.079630 0.038605 0.038831 -0.029544 -0.008368 -0.032364 -0.012730 -0.008368 -0.014100 -0.019620 0.017974 0.020676 0.044212 0.004630 0.011738 0.133063 -0.002805 -0.008306 0.156454 -0.005352 -0.004380 0.154894 -0.012709 -0.002581 0.152943 -0.006290 -0.009156 0.148545 0.011819 0.011798 0.161629 0.004085 0.002893 0.154148 0.008425 0.005390 0.162723 -0.003844 -0.008509 0.121244 -0.012560 -0.009511 -0.158455 -0.036020 0.057033 -0.241414 0.038576 -0.042325 -0.212700 0.033913 -0.024474 -0.235442 -0.075082 -0.063485 -0.234930 -0.039924 0.035580 -0.257441 -0.022782 0.049358 -0.227921 0.041011 -0.030955 -0.264956 0.052743 0.051812 -0.239091 -0.006014 -0.010097 0.010765 0.002906 0.007210 0.011090 0.005036 -0.004113 0.020248 0.007361 0.000810 0.009752 -0.000127 -0.001872 0.049743 -0.004105 0.002691 0.008516 -0.005833 0.004452 0.024198 0.000949 -0.006902 0.008727 0.007173 0.006951 0.009802 -0.002483 -0.003275 0.051549 -0.008638 0.003507 0.051194 0.008541 -0.000996 0.056632 0.001296 -0.012338 0.052454 0.029724 0.028905 0.113558 -0.006322 0.006624 0.043829 0.001111 0.006568 0.054852 0.002338 0.001625 0.037381 -0.010261 -0.011611 0.050468</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-156.24642814</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-156.24079102</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-156.24360958</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.1537</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.707869</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707869</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>
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                        id="a1"
                        x3="4.21826193"
                        xFract="0.54726695"
                        y3="4.36144393"
                        yFract="0.56584303"
                        z3="8.65437285"
                        zFract="0.43271864"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.37181625"
                        xFract="0.43745116"
                        y3="3.2657772"
                        yFract="0.42369392"
                        z3="8.75745083"
                        zFract="0.43787254"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.3913185"
                        xFract="0.43998134"
                        y3="3.30036916"
                        yFract="0.42818179"
                        z3="10.68958834"
                        zFract="0.53447942"/>
                  <atom elementType="H"
                        id="a4"
                        x3="4.57407987"
                        xFract="0.59342989"
                        y3="4.80552323"
                        yFract="0.62345679"
                        z3="9.60608451"
                        zFract="0.48030423"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.98610906"
                        xFract="0.38741046"
                        y3="2.75869434"
                        yFract="0.35790623"
                        z3="9.97438223"
                        zFract="0.49871911"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.28464483"
                        xFract="0.16666667"
                        y3="1.28464483"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.28464483"
                        xFract="0.16666667"
                        y3="3.8539345"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.28464483"
                        xFract="0.16666667"
                        y3="6.42322417"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.8539345"
                        xFract="0.5000"
                        y3="1.28464483"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.8539345"
                        xFract="0.5000"
                        y3="3.8539345"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.8539345"
                        xFract="0.5000"
                        y3="6.42322417"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
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                        id="a12"
                        x3="6.42322417"
                        xFract="0.83333333"
                        y3="1.28464483"
                        yFract="0.16666667"
                        z3="1.8167622"
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                        id="a13"
                        x3="6.42322417"
                        xFract="0.83333333"
                        y3="3.8539345"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
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                        id="a14"
                        x3="6.42322417"
                        xFract="0.83333333"
                        y3="6.42322417"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928967"
                        yFract="0.33333333"
                        z3="3.6335244"
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
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                        z3="3.6335244"
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
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                        xFract="0.33333333"
                        y3="2.56928967"
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                        z3="3.6335244"
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                        z3="3.6335244"
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                        z3="5.43471518"
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                        y3="6.38643148"
                        yFract="0.82855994"
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                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu36O">
                  <atomArray count="2 2 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2327.6768</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
