<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:13:08) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-05-27T23:42:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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="9.6834"
                        xFract="0.32278"
                        y3="13.5534"
                        yFract="0.45178"
                        z3="14.2935"
                        zFract="0.47645"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="9.6834"
                        xFract="0.32278"
                        y3="15.3828"
                        yFract="0.51276"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.0412"
                        xFract="0.26804"
                        y3="15.3837"
                        yFract="0.51279"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.6752631"
                        xFract="0.32250877"
                        y3="15.3810012"
                        yFract="0.51270004"
                        z3="16.1256096"
                        zFract="0.53752032"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.6834"
                        xFract="0.32278"
                        y3="17.2131"
                        yFract="0.57377"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="13.2255"
                        xFract="0.44085"
                        y3="10.0116"
                        yFract="0.33372"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.4063"
                        xFract="0.38021"
                        y3="13.5297"
                        yFract="0.45099"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.2018"
                        xFract="0.44006"
                        y3="11.7342"
                        yFract="0.39114"
                        z3="12.4407"
                        zFract="0.41469"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.2018"
                        xFract="0.44006"
                        y3="13.5300"
                        yFract="0.4510"
                        z3="10.6449"
                        zFract="0.35483"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.4543"
                        xFract="0.38181"
                        y3="11.7825"
                        yFract="0.39275"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.4027789"
                        xFract="0.38009263"
                        y3="13.532151"
                        yFract="0.4510717"
                        z3="16.1534355"
                        zFract="0.53844785"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.1906046"
                        xFract="0.43968682"
                        y3="11.7368526"
                        yFract="0.39122842"
                        z3="16.1545923"
                        zFract="0.53848641"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="13.2279"
                        xFract="0.44093"
                        y3="13.5561"
                        yFract="0.45187"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="13.1933556"
                        xFract="0.43977852"
                        y3="13.5427374"
                        yFract="0.45142458"
                        z3="17.9377272"
                        zFract="0.59792424"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="13.2255"
                        xFract="0.44085"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="8.9223"
                        zFract="0.29741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.4543"
                        xFract="0.38181"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.4060"
                        xFract="0.3802"
                        y3="17.2365"
                        yFract="0.57455"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="13.2279"
                        xFract="0.44093"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="12.4668"
                        zFract="0.41556"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.2021"
                        xFract="0.44007"
                        y3="17.2362"
                        yFract="0.57454"
                        z3="10.6449"
                        zFract="0.35483"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.4210"
                        xFract="0.3807"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="11.395386"
                        xFract="0.3798462"
                        y3="17.2387167"
                        yFract="0.57462389"
                        z3="16.142718"
                        zFract="0.5380906"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="13.2216525"
                        xFract="0.44072175"
                        y3="15.3907314"
                        yFract="0.51302438"
                        z3="16.1158425"
                        zFract="0.53719475"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="13.2279"
                        xFract="0.44093"
                        y3="17.2107"
                        yFract="0.57369"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.4395061"
                        xFract="0.38131687"
                        y3="15.3958167"
                        yFract="0.51319389"
                        z3="17.899536"
                        zFract="0.5966512"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="13.2136542"
                        xFract="0.44045514"
                        y3="15.4194234"
                        yFract="0.51398078"
                        z3="19.6584933"
                        zFract="0.65528311"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="13.1865369"
                        xFract="0.43955123"
                        y3="17.2483008"
                        yFract="0.57494336"
                        z3="17.927667"
                        zFract="0.5975889"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="13.2018"
                        xFract="0.44006"
                        y3="19.0323"
                        yFract="0.63441"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.4543"
                        xFract="0.38181"
                        y3="18.9840"
                        yFract="0.6328"
                        z3="14.2935"
                        zFract="0.47645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="13.1985177"
                        xFract="0.43995059"
                        y3="19.0445877"
                        yFract="0.63481959"
                        z3="16.144572"
                        zFract="0.5381524"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.2252"
                        xFract="0.44084"
                        y3="20.7549"
                        yFract="0.69183"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="10.0113"
                        yFract="0.33371"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="15.0546"
                        xFract="0.50182"
                        y3="8.3676"
                        yFract="0.27892"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="15.0542412"
                        xFract="0.50180804"
                        y3="10.0121721"
                        yFract="0.33373907"
                        z3="16.118604"
                        zFract="0.5372868"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="16.8849"
                        xFract="0.56283"
                        y3="10.0113"
                        yFract="0.33371"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="13.5534"
                        yFract="0.45178"
                        z3="8.9220"
                        zFract="0.2974"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="11.7825"
                        yFract="0.39275"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="13.5558"
                        yFract="0.45186"
                        z3="12.4665"
                        zFract="0.41555"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="16.9089"
                        xFract="0.56363"
                        y3="11.7333"
                        yFract="0.39111"
                        z3="12.4401"
                        zFract="0.41467"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="16.9089"
                        xFract="0.56363"
                        y3="13.5294"
                        yFract="0.45098"
                        z3="10.6440"
                        zFract="0.3548"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="11.7489"
                        yFract="0.39163"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="15.0542742"
                        xFract="0.50180914"
                        y3="13.556898"
                        yFract="0.4518966"
                        z3="16.1217099"
                        zFract="0.53739033"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="16.918482"
                        xFract="0.5639494"
                        y3="11.7370983"
                        yFract="0.39123661"
                        z3="16.1545869"
                        zFract="0.53848623"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="16.8825"
                        xFract="0.56275"
                        y3="13.5558"
                        yFract="0.45186"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="15.0546102"
                        xFract="0.50182034"
                        y3="11.7898818"
                        yFract="0.39299606"
                        z3="17.8704303"
                        zFract="0.59568101"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="15.0555738"
                        xFract="0.50185246"
                        y3="13.5482676"
                        yFract="0.45160892"
                        z3="19.7565831"
                        zFract="0.65855277"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="16.9163022"
                        xFract="0.56387674"
                        y3="13.5432501"
                        yFract="0.45144167"
                        z3="17.9371902"
                        zFract="0.59790634"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="15.0546"
                        xFract="0.50182"
                        y3="15.3837"
                        yFract="0.51279"
                        z3="7.2786"
                        zFract="0.24262"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="17.2128"
                        yFract="0.57376"
                        z3="8.9223"
                        zFract="0.29741"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="16.8849"
                        xFract="0.56283"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="8.9220"
                        zFract="0.2974"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="10.6596"
                        zFract="0.35532"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="17.2104"
                        yFract="0.57368"
                        z3="12.4668"
                        zFract="0.41556"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="16.8825"
                        xFract="0.56275"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="12.4665"
                        zFract="0.41555"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="16.9083"
                        xFract="0.56361"
                        y3="17.2362"
                        yFract="0.57454"
                        z3="10.6449"
                        zFract="0.35483"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="15.0541284"
                        xFract="0.50180428"
                        y3="17.2033416"
                        yFract="0.57344472"
                        z3="16.1327562"
                        zFract="0.53775854"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="16.8863478"
                        xFract="0.56287826"
                        y3="15.3905994"
                        yFract="0.51301998"
                        z3="16.1153868"
                        zFract="0.53717956"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="16.8822"
                        xFract="0.56274"
                        y3="17.2104"
                        yFract="0.57368"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="15.0540657"
                        xFract="0.50180219"
                        y3="15.3415347"
                        yFract="0.51138449"
                        z3="17.9502618"
                        zFract="0.59834206"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="15.0538026"
                        xFract="0.50179342"
                        y3="17.2566822"
                        yFract="0.57522274"
                        z3="19.6139802"
                        zFract="0.65379934"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="16.8950361"
                        xFract="0.56316787"
                        y3="15.4217148"
                        yFract="0.51405716"
                        z3="19.6583127"
                        zFract="0.65527709"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="16.9211451"
                        xFract="0.56403817"
                        y3="17.2486665"
                        yFract="0.57495555"
                        z3="17.9268669"
                        zFract="0.59756223"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="15.0533565"
                        xFract="0.50177855"
                        y3="15.5293011"
                        yFract="0.51764337"
                        z3="21.2950545"
                        zFract="0.70983515"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="18.9840"
                        yFract="0.6328"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="15.0555"
                        xFract="0.50185"
                        y3="20.7549"
                        yFract="0.69183"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="16.9083"
                        xFract="0.56361"
                        y3="19.0320"
                        yFract="0.6344"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="19.0173"
                        yFract="0.63391"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="15.0548286"
                        xFract="0.50182762"
                        y3="20.7748995"
                        yFract="0.69249665"
                        z3="16.124019"
                        zFract="0.5374673"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="16.9107984"
                        xFract="0.56369328"
                        y3="19.044774"
                        yFract="0.6348258"
                        z3="16.1447688"
                        zFract="0.53815896"/>
                  <atom elementType="Cu"
                        id="a69"
                        x3="16.8849"
                        xFract="0.56283"
                        y3="20.7549"
                        yFract="0.69183"
                        z3="14.2935"
                        zFract="0.47645"/>
                  <atom elementType="Cu"
                        id="a70"
                        x3="15.0541827"
                        xFract="0.50180609"
                        y3="19.008693"
                        yFract="0.6336231"
                        z3="17.8711524"
                        zFract="0.59570508"/>
                  <atom elementType="Cu"
                        id="a71"
                        x3="15.0546"
                        xFract="0.50182"
                        y3="22.3971"
                        yFract="0.74657"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="Cu"
                        id="a72"
                        x3="18.7050"
                        xFract="0.6235"
                        y3="13.5294"
                        yFract="0.45098"
                        z3="12.4401"
                        zFract="0.41467"/>
                  <atom elementType="Cu"
                        id="a73"
                        x3="18.6558"
                        xFract="0.62186"
                        y3="11.7825"
                        yFract="0.39275"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a74"
                        x3="18.7066533"
                        xFract="0.62355511"
                        y3="13.5327744"
                        yFract="0.45109248"
                        z3="16.1533722"
                        zFract="0.53844574"/>
                  <atom elementType="Cu"
                        id="a75"
                        x3="20.4270"
                        xFract="0.6809"
                        y3="13.5534"
                        yFract="0.45178"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a76"
                        x3="18.6558"
                        xFract="0.62186"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a77"
                        x3="18.7044"
                        xFract="0.62348"
                        y3="17.2362"
                        yFract="0.57454"
                        z3="12.4407"
                        zFract="0.41469"/>
                  <atom elementType="Cu"
                        id="a78"
                        x3="20.4270"
                        xFract="0.6809"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a79"
                        x3="18.6894"
                        xFract="0.62298"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a80"
                        x3="18.7131963"
                        xFract="0.62377321"
                        y3="17.2387443"
                        yFract="0.57462481"
                        z3="16.142229"
                        zFract="0.5380743"/>
                  <atom elementType="Cu"
                        id="a81"
                        x3="20.4349515"
                        xFract="0.68116505"
                        y3="15.3826098"
                        yFract="0.51275366"
                        z3="16.1254854"
                        zFract="0.53751618"/>
                  <atom elementType="Cu"
                        id="a82"
                        x3="20.4267"
                        xFract="0.68089"
                        y3="17.2128"
                        yFract="0.57376"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a83"
                        x3="18.6682593"
                        xFract="0.62227531"
                        y3="15.3969444"
                        yFract="0.51323148"
                        z3="17.8984989"
                        zFract="0.59661663"/>
                  <atom elementType="Cu"
                        id="a84"
                        x3="18.6558"
                        xFract="0.62186"
                        y3="18.9840"
                        yFract="0.6328"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a85"
                        x3="22.0707"
                        xFract="0.73569"
                        y3="15.3837"
                        yFract="0.51279"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="C"
                        id="a86"
                        x3="15.0901983"
                        xFract="0.50300661"
                        y3="12.1999362"
                        yFract="0.40666454"
                        z3="21.0341607"
                        zFract="0.70113869"/>
                  <atom elementType="O"
                        id="a87"
                        x3="15.1272483"
                        xFract="0.50424161"
                        y3="11.3426187"
                        yFract="0.37808729"
                        z3="21.8150355"
                        zFract="0.72716785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a58" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a50" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a66" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a70" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a71" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a39 a76" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a74" order="S"/>
                  <bond atomRefs2="a42 a73" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a79" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a74" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a72" order="S"/>
                  <bond atomRefs2="a43 a73" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a86" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a58" order="S"/>
                  <bond atomRefs2="a45 a62" order="S"/>
                  <bond atomRefs2="a46 a74" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a83" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a79" order="S"/>
                  <bond atomRefs2="a52 a77" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a76" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a77" order="S"/>
                  <bond atomRefs2="a53 a65" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a53 a76" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a56 a79" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a83" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a56 a74" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a79" order="S"/>
                  <bond atomRefs2="a57 a84" order="S"/>
                  <bond atomRefs2="a57 a68" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a57 a80" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a65" 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="a59 a70" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a83" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a80" order="S"/>
                  <bond atomRefs2="a61 a83" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a71" order="S"/>
                  <bond atomRefs2="a65 a84" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a84" order="S"/>
                  <bond atomRefs2="a68 a80" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a84" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a72 a79" order="S"/>
                  <bond atomRefs2="a72 a76" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a78" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a83" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a78 a85" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
               </bondArray>
               <formula concise="CCu85O">
                  <atomArray count="1 85 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5429.4201</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">500</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">0.2000</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">945.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</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 C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">85 1 1</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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="612">-28.6443 -14.0518 -12.0013 -11.4412 -11.2586 -11.2343 -11.1295 -11.1204 -11.0343 -10.3576 -10.3079 -9.9359 -9.9268 -9.9261 -9.7982 -9.3562 -9.3378 -9.3173 -9.0051 -9.0005 -8.9845 -8.7437 -8.6738 -8.6663 -8.6543 -8.6095 -8.5093 -8.5010 -8.2981 -8.2936 -8.2877 -8.2585 -8.2440 -8.2346 -8.2342 -8.1607 -8.1105 -8.0761 -8.0482 -8.0380 -8.0026 -7.9982 -7.9917 -7.9715 -7.9563 -7.9312 -7.9002 -7.8948 -7.8799 -7.8393 -7.8337 -7.8198 -7.8187 -7.8053 -7.7822 -7.7715 -7.7667 -7.7283 -7.7251 -7.7205 -7.7104 -7.7087 -7.7041 -7.6758 -7.5840 -7.5243 -7.4996 -7.4964 -7.4936 -7.4878 -7.4854 -7.4796 -7.4674 -7.4564 -7.4462 -7.4401 -7.4334 -7.4323 -7.4277 -7.4252 -7.4157 -7.4116 -7.3869 -7.3771 -7.3676 -7.3203 -7.2951 -7.2894 -7.2768 -7.2547 -7.2234 -7.2188 -7.2048 -7.2033 -7.1938 -7.1882 -7.1829 -7.1639 -7.1498 -7.1497 -7.1359 -7.1106 -7.1051 -7.0863 -7.0812 -7.0798 -7.0560 -7.0363 -7.0335 -7.0157 -7.0083 -7.0044 -7.0004 -6.9949 -6.9898 -6.9767 -6.9747 -6.9623 -6.9616 -6.9564 -6.9554 -6.9398 -6.9362 -6.9333 -6.9306 -6.9144 -6.9095 -6.8984 -6.8981 -6.8962 -6.8944 -6.8833 -6.8783 -6.8397 -6.8330 -6.8213 -6.8141 -6.8060 -6.8017 -6.7938 -6.7878 -6.7818 -6.7738 -6.7691 -6.7635 -6.7516 -6.7418 -6.7230 -6.7185 -6.7126 -6.6916 -6.6882 -6.6842 -6.6814 -6.6664 -6.6578 -6.6551 -6.6463 -6.6436 -6.6414 -6.6306 -6.6240 -6.6184 -6.6061 -6.5869 -6.5788 -6.5661 -6.5638 -6.5605 -6.5573 -6.5531 -6.5382 -6.5360 -6.5337 -6.5301 -6.5144 -6.5119 -6.5101 -6.5065 -6.4937 -6.4875 -6.4835 -6.4790 -6.4776 -6.4749 -6.4680 -6.4610 -6.4576 -6.4508 -6.4411 -6.4382 -6.4205 -6.4115 -6.4090 -6.3988 -6.3962 -6.3821 -6.3791 -6.3766 -6.3712 -6.3708 -6.3651 -6.3614 -6.3587 -6.3547 -6.3482 -6.3471 -6.3382 -6.3378 -6.3294 -6.3231 -6.3192 -6.3160 -6.3119 -6.2996 -6.2962 -6.2895 -6.2878 -6.2591 -6.2483 -6.2401 -6.2387 -6.2377 -6.2284 -6.2221 -6.2193 -6.2148 -6.2138 -6.2049 -6.1986 -6.1982 -6.1935 -6.1872 -6.1870 -6.1828 -6.1756 -6.1710 -6.1707 -6.1657 -6.1596 -6.1594 -6.1545 -6.1511 -6.1489 -6.1445 -6.1283 -6.1272 -6.1207 -6.1175 -6.1137 -6.1124 -6.1054 -6.1003 -6.0873 -6.0802 -6.0720 -6.0637 -6.0591 -6.0523 -6.0514 -6.0482 -6.0364 -6.0254 -6.0247 -6.0121 -5.9897 -5.9825 -5.9787 -5.9726 -5.9646 -5.9577 -5.9559 -5.9556 -5.9496 -5.9435 -5.9347 -5.9231 -5.9147 -5.9049 -5.8990 -5.8939 -5.8868 -5.8826 -5.8738 -5.8636 -5.8627 -5.8555 -5.8549 -5.8526 -5.8420 -5.8356 -5.8330 -5.8292 -5.8281 -5.8249 -5.8248 -5.8226 -5.8086 -5.8006 -5.7965 -5.7938 -5.7837 -5.7792 -5.7722 -5.7674 -5.7658 -5.7634 -5.7619 -5.7563 -5.7367 -5.7360 -5.7325 -5.7306 -5.7299 -5.7227 -5.7186 -5.7106 -5.7026 -5.6929 -5.6811 -5.6729 -5.6724 -5.6685 -5.6602 -5.6579 -5.6540 -5.6483 -5.6465 -5.6459 -5.6426 -5.6305 -5.6264 -5.6178 -5.6154 -5.6091 -5.6009 -5.5975 -5.5893 -5.5868 -5.5863 -5.5749 -5.5702 -5.5638 -5.5536 -5.5503 -5.5484 -5.5421 -5.5378 -5.5367 -5.5259 -5.5209 -5.5153 -5.5131 -5.5083 -5.4996 -5.4987 -5.4869 -5.4868 -5.4850 -5.4813 -5.4789 -5.4783 -5.4728 -5.4694 -5.4629 -5.4585 -5.4569 -5.4559 -5.4504 -5.4452 -5.4374 -5.4361 -5.4302 -5.4300 -5.4240 -5.4231 -5.4171 -5.4123 -5.4107 -5.4084 -5.4028 -5.4006 -5.4002 -5.3953 -5.3943 -5.3895 -5.3855 -5.3807 -5.3790 -5.3756 -5.3755 -5.3730 -5.3682 -5.3633 -5.3586 -5.3564 -5.3541 -5.3493 -5.3473 -5.3445 -5.3416 -5.3310 -5.3297 -5.3243 -5.3213 -5.3187 -5.3165 -5.3106 -5.3042 -5.3042 -5.3003 -5.2986 -5.2984 -5.2924 -5.2821 -5.2800 -5.2759 -5.2708 -5.2588 -5.2505 -5.2402 -5.2374 -5.2323 -5.2296 -5.2221 -5.2190 -5.2182 -5.2144 -5.2091 -5.2012 -5.2010 -5.1986 -5.1907 -5.1902 -5.1863 -5.1857 -5.1799 -5.1748 -5.1743 -5.1725 -5.1694 -5.1582 -5.1502 -5.1198 -5.1127 -5.0950 -5.0883 -5.0849 -5.0825 -5.0741 -5.0736 -5.0681 -5.0628 -4.9577 -4.9381 -4.8955 -4.6451 -4.6427 -4.6299 -4.5892 -4.5624 -4.5568 -4.5101 -4.4792 -4.1013 -4.0983 -4.0489 -3.9999 -3.9886 -3.9389 -3.8271 -3.7875 -3.7818 -3.6756 -3.5064 -3.4480 -3.4048 -3.3230 -3.3174 -3.2675 -3.2573 -3.2390 -3.0420 -3.0059 -2.9516 -2.9421 -2.9045 -2.9025 -2.8653 -2.8199 -2.8185 -2.7825 -2.6188 -2.3974 -2.3934 -2.3209 -2.2997 -2.2341 -2.2090 -2.1389 -2.1210 -2.1128 -2.0529 -2.0410 -2.0035 -1.9837 -1.9075 -1.8145 -1.6259 -1.4514 -1.3947 -1.3602 -1.3129 -1.2924 -1.2863 -1.2797 -1.2728 -1.2692 -1.2348 -1.0945 -0.9247 -0.7744 -0.7679 -0.7114 -0.6745 -0.6624 -0.5722 -0.5218 -0.5125 -0.3566 -0.2712 -0.2572 -0.2046 -0.1881 -0.1461 0.0035 0.0887 0.1026 0.1371 0.1843 0.2189 0.2201 0.2519 0.3188 0.3292 0.3466 0.3920 0.3992 0.4072 0.4581 0.4716 0.5008 0.5112 0.5196 0.5261 0.6196 0.6324 0.6360 0.6476 0.6523 0.6731 0.6742 0.6881 0.6913 0.7025 0.7063 0.7292 0.7424 0.8013 0.8239 0.8351 0.8377 0.8405 0.8410 0.8518 0.8573 0.8726 0.8921 0.9193 0.9224 0.9278 0.9401 0.9419 0.9462 0.9537 0.9626 0.9647 0.9826 0.9869 1.0844 1.0921 1.1172 1.1251 1.1543 1.1636 1.1673 1.1701 1.1740 1.1839 1.1848 1.1936 1.1948 1.1988 1.2040 1.2133 1.2143 1.2265 1.2358 1.2727 1.2795 1.2884 1.2954</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="612">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00001 1.00012 1.00136 1.00220 1.01245 0.97148 0.76945 0.72885 0.01545 -0.00131 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="612">-28.6443 -14.0518 -12.0013 -11.4412 -11.2586 -11.2343 -11.1295 -11.1204 -11.0343 -10.3576 -10.3079 -9.9359 -9.9268 -9.9261 -9.7982 -9.3562 -9.3378 -9.3173 -9.0051 -9.0005 -8.9845 -8.7437 -8.6738 -8.6663 -8.6543 -8.6095 -8.5093 -8.5010 -8.2981 -8.2936 -8.2877 -8.2585 -8.2440 -8.2346 -8.2342 -8.1607 -8.1105 -8.0761 -8.0482 -8.0380 -8.0026 -7.9982 -7.9917 -7.9715 -7.9563 -7.9312 -7.9002 -7.8948 -7.8799 -7.8393 -7.8337 -7.8198 -7.8187 -7.8053 -7.7822 -7.7715 -7.7667 -7.7283 -7.7251 -7.7205 -7.7104 -7.7087 -7.7041 -7.6758 -7.5840 -7.5243 -7.4996 -7.4964 -7.4936 -7.4878 -7.4854 -7.4796 -7.4674 -7.4564 -7.4462 -7.4401 -7.4334 -7.4323 -7.4277 -7.4252 -7.4157 -7.4116 -7.3869 -7.3771 -7.3676 -7.3203 -7.2951 -7.2894 -7.2768 -7.2547 -7.2234 -7.2188 -7.2048 -7.2033 -7.1938 -7.1882 -7.1829 -7.1639 -7.1498 -7.1497 -7.1359 -7.1106 -7.1051 -7.0863 -7.0812 -7.0798 -7.0560 -7.0363 -7.0335 -7.0157 -7.0083 -7.0044 -7.0004 -6.9949 -6.9898 -6.9767 -6.9747 -6.9623 -6.9616 -6.9564 -6.9554 -6.9398 -6.9362 -6.9333 -6.9306 -6.9144 -6.9095 -6.8984 -6.8981 -6.8962 -6.8944 -6.8833 -6.8783 -6.8397 -6.8330 -6.8213 -6.8141 -6.8060 -6.8017 -6.7938 -6.7878 -6.7818 -6.7738 -6.7691 -6.7635 -6.7516 -6.7418 -6.7230 -6.7185 -6.7126 -6.6916 -6.6882 -6.6842 -6.6814 -6.6664 -6.6578 -6.6551 -6.6463 -6.6436 -6.6414 -6.6306 -6.6240 -6.6184 -6.6061 -6.5869 -6.5788 -6.5661 -6.5638 -6.5605 -6.5573 -6.5531 -6.5382 -6.5360 -6.5337 -6.5301 -6.5144 -6.5119 -6.5101 -6.5065 -6.4937 -6.4875 -6.4835 -6.4790 -6.4776 -6.4749 -6.4680 -6.4610 -6.4576 -6.4508 -6.4411 -6.4382 -6.4205 -6.4115 -6.4090 -6.3988 -6.3962 -6.3821 -6.3791 -6.3766 -6.3712 -6.3708 -6.3651 -6.3614 -6.3587 -6.3547 -6.3482 -6.3471 -6.3382 -6.3378 -6.3294 -6.3231 -6.3192 -6.3160 -6.3119 -6.2996 -6.2962 -6.2895 -6.2878 -6.2591 -6.2483 -6.2401 -6.2387 -6.2377 -6.2284 -6.2221 -6.2193 -6.2148 -6.2138 -6.2049 -6.1986 -6.1982 -6.1935 -6.1872 -6.1870 -6.1828 -6.1756 -6.1710 -6.1707 -6.1657 -6.1596 -6.1594 -6.1545 -6.1511 -6.1489 -6.1445 -6.1283 -6.1272 -6.1207 -6.1175 -6.1137 -6.1124 -6.1054 -6.1003 -6.0873 -6.0802 -6.0720 -6.0637 -6.0591 -6.0523 -6.0514 -6.0482 -6.0364 -6.0254 -6.0247 -6.0121 -5.9897 -5.9825 -5.9787 -5.9726 -5.9646 -5.9577 -5.9559 -5.9556 -5.9496 -5.9435 -5.9347 -5.9231 -5.9147 -5.9049 -5.8990 -5.8939 -5.8868 -5.8826 -5.8738 -5.8636 -5.8627 -5.8555 -5.8549 -5.8526 -5.8420 -5.8356 -5.8330 -5.8292 -5.8281 -5.8249 -5.8248 -5.8226 -5.8086 -5.8006 -5.7965 -5.7938 -5.7837 -5.7792 -5.7722 -5.7674 -5.7658 -5.7634 -5.7619 -5.7563 -5.7367 -5.7360 -5.7325 -5.7306 -5.7299 -5.7227 -5.7186 -5.7106 -5.7026 -5.6929 -5.6811 -5.6729 -5.6724 -5.6685 -5.6602 -5.6579 -5.6540 -5.6483 -5.6465 -5.6459 -5.6426 -5.6305 -5.6264 -5.6178 -5.6154 -5.6091 -5.6009 -5.5975 -5.5893 -5.5868 -5.5863 -5.5749 -5.5702 -5.5638 -5.5536 -5.5503 -5.5484 -5.5421 -5.5378 -5.5367 -5.5259 -5.5209 -5.5153 -5.5131 -5.5083 -5.4996 -5.4987 -5.4869 -5.4868 -5.4850 -5.4813 -5.4789 -5.4783 -5.4728 -5.4694 -5.4629 -5.4585 -5.4569 -5.4559 -5.4504 -5.4452 -5.4374 -5.4361 -5.4302 -5.4300 -5.4240 -5.4231 -5.4171 -5.4123 -5.4107 -5.4084 -5.4028 -5.4006 -5.4002 -5.3953 -5.3943 -5.3895 -5.3855 -5.3807 -5.3790 -5.3756 -5.3755 -5.3730 -5.3682 -5.3633 -5.3586 -5.3564 -5.3541 -5.3493 -5.3473 -5.3445 -5.3416 -5.3310 -5.3297 -5.3243 -5.3213 -5.3187 -5.3165 -5.3106 -5.3042 -5.3042 -5.3003 -5.2986 -5.2984 -5.2924 -5.2821 -5.2800 -5.2759 -5.2708 -5.2588 -5.2505 -5.2402 -5.2374 -5.2323 -5.2296 -5.2221 -5.2190 -5.2182 -5.2144 -5.2091 -5.2012 -5.2010 -5.1986 -5.1907 -5.1902 -5.1863 -5.1857 -5.1799 -5.1748 -5.1743 -5.1725 -5.1694 -5.1582 -5.1502 -5.1198 -5.1127 -5.0950 -5.0883 -5.0849 -5.0825 -5.0741 -5.0736 -5.0681 -5.0628 -4.9577 -4.9381 -4.8955 -4.6451 -4.6427 -4.6299 -4.5892 -4.5624 -4.5568 -4.5101 -4.4792 -4.1013 -4.0983 -4.0489 -3.9999 -3.9886 -3.9389 -3.8271 -3.7875 -3.7818 -3.6756 -3.5064 -3.4480 -3.4048 -3.3230 -3.3174 -3.2675 -3.2573 -3.2390 -3.0420 -3.0059 -2.9516 -2.9421 -2.9045 -2.9025 -2.8653 -2.8199 -2.8185 -2.7825 -2.6188 -2.3974 -2.3934 -2.3209 -2.2997 -2.2341 -2.2090 -2.1389 -2.1210 -2.1128 -2.0529 -2.0410 -2.0035 -1.9837 -1.9075 -1.8145 -1.6259 -1.4514 -1.3947 -1.3602 -1.3129 -1.2924 -1.2863 -1.2797 -1.2728 -1.2692 -1.2348 -1.0946 -0.9247 -0.7745 -0.7680 -0.7115 -0.6745 -0.6624 -0.5722 -0.5219 -0.5125 -0.3567 -0.2712 -0.2572 -0.2055 -0.1884 -0.1469 0.0032 0.0888 0.1026 0.1427 0.1851 0.2190 0.2216 0.2525 0.3199 0.3302 0.3532 0.3969 0.4038 0.4154 0.4592 0.4787 0.5005 0.5120 0.5226 0.5295 0.6208 0.6376 0.6385 0.6552 0.6583 0.6815 0.6899 0.6942 0.6986 0.7013 0.7122 0.7297 0.7425 0.8038 0.8273 0.8364 0.8435 0.8509 0.8558 0.8585 0.8642 0.8642 0.8867 0.9373 0.9388 0.9453 0.9551 0.9570 0.9597 0.9634 0.9735 0.9749 0.9846 0.9896 1.0995 1.1222 1.1532 1.1622 1.1751 1.1757 1.1761 1.1830 1.1978 1.1984 1.1995 1.2021 1.2034 1.2064 1.2125 1.2600 1.2633 1.2735 1.2741 1.2795 1.3342 1.3369 1.3412</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="612">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00001 1.00012 1.00136 1.00220 1.01245 0.97148 0.76946 0.72886 0.01546 -0.00131 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="261"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.008332 0.046757 -0.025901 -0.009920 -0.024523 0.030322 -0.002702 0.012008 -0.018009 0.000103 0.001596 -0.000943 -0.037100 0.004102 -0.021074 0.001491 0.008082 0.003889 0.000938 0.019243 0.020910 -0.002371 -0.003118 -0.010062 0.017583 -0.006266 0.007420 0.006259 -0.026945 -0.007711 0.000437 0.000904 -0.002342 -0.000025 -0.000352 -0.001365 -0.022556 -0.018382 0.026781 -0.005017 -0.001182 0.000009 -0.002496 -0.000374 -0.004810 -0.013354 -0.021471 -0.042888 0.016710 0.019198 0.030355 -0.021977 0.025261 -0.024574 0.008214 0.005911 0.025000 -0.026553 -0.019284 -0.000305 0.002533 -0.000773 -0.000468 -0.000380 -0.001678 -0.000099 -0.016067 -0.012686 -0.002715 -0.000512 0.000502 -0.000481 -0.005759 0.002979 0.002953 -0.000459 0.000661 0.002154 -0.049732 -0.016275 -0.049736 -0.025705 0.020637 0.002862 0.002514 -0.001047 0.000073 -0.053870 0.053681 -0.009233 -0.001010 -0.012318 0.023210 -0.001562 -0.002343 -0.013271 0.000436 0.001050 -0.000252 -0.002880 0.008837 0.004821 -0.000145 0.008991 -0.015909 -0.000783 -0.005742 -0.007206 0.000306 -0.020572 -0.036868 0.003270 -0.000141 -0.011983 -0.016550 -0.004973 0.006582 -0.001478 -0.012822 0.018254 0.000274 -0.001994 0.002554 0.000577 -0.000352 -0.001229 0.023392 -0.017579 0.025722 -0.000289 0.000756 -0.000301 -0.001199 -0.001139 0.006056 0.004641 -0.001120 -0.000235 0.000457 0.011893 0.018672 -0.000090 -0.001052 -0.032625 0.001203 -0.000503 -0.005164 0.000713 -0.016818 -0.000557 0.001013 0.010797 -0.049449 0.019943 0.024696 -0.023919 -0.007997 0.005933 0.025028 -0.003147 0.011930 0.051094 0.000478 0.001783 0.000638 0.000906 -0.001631 0.000342 0.014809 -0.011332 -0.002401 -0.000037 0.005306 -0.001686 0.000255 0.001869 -0.000922 0.005671 0.002838 0.003591 0.001012 0.000654 0.003002 -0.001492 0.008548 -0.000589 -0.000040 -0.036528 -0.006381 0.000783 -0.066055 0.060282 0.052495 -0.018807 -0.048628 0.000316 -0.040348 0.051006 0.000429 0.002011 -0.000553 -0.001800 -0.001447 0.000037 0.055010 0.053988 -0.007785 0.000141 0.002993 0.000943 0.000034 0.012514 0.067024 -0.001721 0.019935 0.018606 -0.006627 -0.026603 -0.005019 0.000065 0.000712 -0.001856 -0.008654 0.051062 -0.025646 0.014982 -0.020803 -0.044441 -0.019103 0.020772 0.030455 0.013991 -0.023524 0.031423 0.026896 -0.019463 0.000830 -0.002049 -0.000867 0.000029 -0.000181 0.001534 -0.000480 0.037113 0.005389 -0.020674 0.000850 -0.000125 0.000280 0.025797 0.021409 0.003226 0.003079 0.012700 -0.017957 -0.003974 0.005539 -0.006081 0.002907 -0.016604 0.006348</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">-248.21052464</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-248.18190936</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-248.20098621</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.7536</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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="9.6834"
                        xFract="0.32278"
                        y3="13.5534"
                        yFract="0.45178"
                        z3="14.2935"
                        zFract="0.47645"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="9.6834"
                        xFract="0.32278"
                        y3="15.3828"
                        yFract="0.51276"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.0412"
                        xFract="0.26804"
                        y3="15.3837"
                        yFract="0.51279"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.67526"
                        xFract="0.32250867"
                        y3="15.3810"
                        yFract="0.5127"
                        z3="16.12561"
                        zFract="0.53752033"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.6834"
                        xFract="0.32278"
                        y3="17.2131"
                        yFract="0.57377"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="13.2255"
                        xFract="0.44085"
                        y3="10.0116"
                        yFract="0.33372"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.4063"
                        xFract="0.38021"
                        y3="13.5297"
                        yFract="0.45099"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.2018"
                        xFract="0.44006"
                        y3="11.7342"
                        yFract="0.39114"
                        z3="12.4407"
                        zFract="0.41469"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.2018"
                        xFract="0.44006"
                        y3="13.5300"
                        yFract="0.4510"
                        z3="10.6449"
                        zFract="0.35483"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.4543"
                        xFract="0.38181"
                        y3="11.7825"
                        yFract="0.39275"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.40278"
                        xFract="0.38009267"
                        y3="13.53215"
                        yFract="0.45107167"
                        z3="16.15344"
                        zFract="0.538448"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.1906"
                        xFract="0.43968667"
                        y3="11.73685"
                        yFract="0.39122833"
                        z3="16.15459"
                        zFract="0.53848633"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="13.2279"
                        xFract="0.44093"
                        y3="13.5561"
                        yFract="0.45187"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="13.19336"
                        xFract="0.43977867"
                        y3="13.54274"
                        yFract="0.45142467"
                        z3="17.93773"
                        zFract="0.59792433"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="13.2255"
                        xFract="0.44085"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="8.9223"
                        zFract="0.29741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.4543"
                        xFract="0.38181"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.4060"
                        xFract="0.3802"
                        y3="17.2365"
                        yFract="0.57455"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="13.2279"
                        xFract="0.44093"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="12.4668"
                        zFract="0.41556"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.2021"
                        xFract="0.44007"
                        y3="17.2362"
                        yFract="0.57454"
                        z3="10.6449"
                        zFract="0.35483"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.4210"
                        xFract="0.3807"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="11.39539"
                        xFract="0.37984633"
                        y3="17.23872"
                        yFract="0.574624"
                        z3="16.14272"
                        zFract="0.53809067"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="13.22165"
                        xFract="0.44072167"
                        y3="15.39073"
                        yFract="0.51302433"
                        z3="16.11584"
                        zFract="0.53719467"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="13.2279"
                        xFract="0.44093"
                        y3="17.2107"
                        yFract="0.57369"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.43951"
                        xFract="0.381317"
                        y3="15.39582"
                        yFract="0.513194"
                        z3="17.89954"
                        zFract="0.59665133"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="13.21365"
                        xFract="0.440455"
                        y3="15.41942"
                        yFract="0.51398067"
                        z3="19.65849"
                        zFract="0.655283"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="13.18654"
                        xFract="0.43955133"
                        y3="17.2483"
                        yFract="0.57494333"
                        z3="17.92767"
                        zFract="0.597589"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="13.2018"
                        xFract="0.44006"
                        y3="19.0323"
                        yFract="0.63441"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.4543"
                        xFract="0.38181"
                        y3="18.9840"
                        yFract="0.6328"
                        z3="14.2935"
                        zFract="0.47645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="13.19852"
                        xFract="0.43995067"
                        y3="19.04459"
                        yFract="0.63481967"
                        z3="16.14457"
                        zFract="0.53815233"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.2252"
                        xFract="0.44084"
                        y3="20.7549"
                        yFract="0.69183"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="10.0113"
                        yFract="0.33371"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="15.0546"
                        xFract="0.50182"
                        y3="8.3676"
                        yFract="0.27892"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="15.05424"
                        xFract="0.501808"
                        y3="10.01217"
                        yFract="0.333739"
                        z3="16.1186"
                        zFract="0.53728667"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="16.8849"
                        xFract="0.56283"
                        y3="10.0113"
                        yFract="0.33371"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="13.5534"
                        yFract="0.45178"
                        z3="8.9220"
                        zFract="0.2974"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="11.7825"
                        yFract="0.39275"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="13.5558"
                        yFract="0.45186"
                        z3="12.4665"
                        zFract="0.41555"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="16.9089"
                        xFract="0.56363"
                        y3="11.7333"
                        yFract="0.39111"
                        z3="12.4401"
                        zFract="0.41467"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="16.9089"
                        xFract="0.56363"
                        y3="13.5294"
                        yFract="0.45098"
                        z3="10.6440"
                        zFract="0.3548"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="11.7489"
                        yFract="0.39163"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="15.05427"
                        xFract="0.501809"
                        y3="13.5569"
                        yFract="0.45189667"
                        z3="16.12171"
                        zFract="0.53739033"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="16.91848"
                        xFract="0.56394933"
                        y3="11.7371"
                        yFract="0.39123667"
                        z3="16.15459"
                        zFract="0.53848633"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="16.8825"
                        xFract="0.56275"
                        y3="13.5558"
                        yFract="0.45186"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="15.05461"
                        xFract="0.50182033"
                        y3="11.78988"
                        yFract="0.392996"
                        z3="17.87043"
                        zFract="0.595681"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="15.05557"
                        xFract="0.50185233"
                        y3="13.54827"
                        yFract="0.451609"
                        z3="19.75658"
                        zFract="0.65855267"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="16.9163"
                        xFract="0.56387667"
                        y3="13.54325"
                        yFract="0.45144167"
                        z3="17.93719"
                        zFract="0.59790633"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="15.0546"
                        xFract="0.50182"
                        y3="15.3837"
                        yFract="0.51279"
                        z3="7.2786"
                        zFract="0.24262"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="17.2128"
                        yFract="0.57376"
                        z3="8.9223"
                        zFract="0.29741"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="16.8849"
                        xFract="0.56283"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="8.9220"
                        zFract="0.2974"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="10.6596"
                        zFract="0.35532"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="17.2104"
                        yFract="0.57368"
                        z3="12.4668"
                        zFract="0.41556"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="16.8825"
                        xFract="0.56275"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="12.4665"
                        zFract="0.41555"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="16.9083"
                        xFract="0.56361"
                        y3="17.2362"
                        yFract="0.57454"
                        z3="10.6449"
                        zFract="0.35483"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="15.05413"
                        xFract="0.50180433"
                        y3="17.20334"
                        yFract="0.57344467"
                        z3="16.13276"
                        zFract="0.53775867"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="16.88635"
                        xFract="0.56287833"
                        y3="15.3906"
                        yFract="0.51302"
                        z3="16.11539"
                        zFract="0.53717967"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="16.8822"
                        xFract="0.56274"
                        y3="17.2104"
                        yFract="0.57368"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="15.05407"
                        xFract="0.50180233"
                        y3="15.34153"
                        yFract="0.51138433"
                        z3="17.95026"
                        zFract="0.598342"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="15.0538"
                        xFract="0.50179333"
                        y3="17.25668"
                        yFract="0.57522267"
                        z3="19.61398"
                        zFract="0.65379933"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="16.89504"
                        xFract="0.563168"
                        y3="15.42171"
                        yFract="0.514057"
                        z3="19.65831"
                        zFract="0.655277"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="16.92114"
                        xFract="0.564038"
                        y3="17.24867"
                        yFract="0.57495567"
                        z3="17.92687"
                        zFract="0.59756233"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="15.05336"
                        xFract="0.50177867"
                        y3="15.5293"
                        yFract="0.51764333"
                        z3="21.29505"
                        zFract="0.709835"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="15.0552"
                        xFract="0.50184"
                        y3="18.9840"
                        yFract="0.6328"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="15.0555"
                        xFract="0.50185"
                        y3="20.7549"
                        yFract="0.69183"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="16.9083"
                        xFract="0.56361"
                        y3="19.0320"
                        yFract="0.6344"
                        z3="12.4404"
                        zFract="0.41468"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="15.0549"
                        xFract="0.50183"
                        y3="19.0173"
                        yFract="0.63391"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="15.05483"
                        xFract="0.50182767"
                        y3="20.7749"
                        yFract="0.69249667"
                        z3="16.12402"
                        zFract="0.53746733"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="16.9108"
                        xFract="0.56369333"
                        y3="19.04477"
                        yFract="0.63482567"
                        z3="16.14477"
                        zFract="0.538159"/>
                  <atom elementType="Cu"
                        id="a69"
                        x3="16.8849"
                        xFract="0.56283"
                        y3="20.7549"
                        yFract="0.69183"
                        z3="14.2935"
                        zFract="0.47645"/>
                  <atom elementType="Cu"
                        id="a70"
                        x3="15.05418"
                        xFract="0.501806"
                        y3="19.00869"
                        yFract="0.633623"
                        z3="17.87115"
                        zFract="0.595705"/>
                  <atom elementType="Cu"
                        id="a71"
                        x3="15.0546"
                        xFract="0.50182"
                        y3="22.3971"
                        yFract="0.74657"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="Cu"
                        id="a72"
                        x3="18.7050"
                        xFract="0.6235"
                        y3="13.5294"
                        yFract="0.45098"
                        z3="12.4401"
                        zFract="0.41467"/>
                  <atom elementType="Cu"
                        id="a73"
                        x3="18.6558"
                        xFract="0.62186"
                        y3="11.7825"
                        yFract="0.39275"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a74"
                        x3="18.70665"
                        xFract="0.623555"
                        y3="13.53277"
                        yFract="0.45109233"
                        z3="16.15337"
                        zFract="0.53844567"/>
                  <atom elementType="Cu"
                        id="a75"
                        x3="20.4270"
                        xFract="0.6809"
                        y3="13.5534"
                        yFract="0.45178"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a76"
                        x3="18.6558"
                        xFract="0.62186"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="10.6932"
                        zFract="0.35644"/>
                  <atom elementType="Cu"
                        id="a77"
                        x3="18.7044"
                        xFract="0.62348"
                        y3="17.2362"
                        yFract="0.57454"
                        z3="12.4407"
                        zFract="0.41469"/>
                  <atom elementType="Cu"
                        id="a78"
                        x3="20.4270"
                        xFract="0.6809"
                        y3="15.3834"
                        yFract="0.51278"
                        z3="12.4641"
                        zFract="0.41547"/>
                  <atom elementType="Cu"
                        id="a79"
                        x3="18.6894"
                        xFract="0.62298"
                        y3="15.3831"
                        yFract="0.51277"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a80"
                        x3="18.7132"
                        xFract="0.62377333"
                        y3="17.23874"
                        yFract="0.57462467"
                        z3="16.14223"
                        zFract="0.53807433"/>
                  <atom elementType="Cu"
                        id="a81"
                        x3="20.43495"
                        xFract="0.681165"
                        y3="15.38261"
                        yFract="0.51275367"
                        z3="16.12549"
                        zFract="0.53751633"/>
                  <atom elementType="Cu"
                        id="a82"
                        x3="20.4267"
                        xFract="0.68089"
                        y3="17.2128"
                        yFract="0.57376"
                        z3="14.2941"
                        zFract="0.47647"/>
                  <atom elementType="Cu"
                        id="a83"
                        x3="18.66826"
                        xFract="0.62227533"
                        y3="15.39694"
                        yFract="0.51323133"
                        z3="17.8985"
                        zFract="0.59661667"/>
                  <atom elementType="Cu"
                        id="a84"
                        x3="18.6558"
                        xFract="0.62186"
                        y3="18.9840"
                        yFract="0.6328"
                        z3="14.2938"
                        zFract="0.47646"/>
                  <atom elementType="Cu"
                        id="a85"
                        x3="22.0707"
                        xFract="0.73569"
                        y3="15.3837"
                        yFract="0.51279"
                        z3="14.2944"
                        zFract="0.47648"/>
                  <atom elementType="C"
                        id="a86"
                        x3="15.0902"
                        xFract="0.50300667"
                        y3="12.19994"
                        yFract="0.40666467"
                        z3="21.03416"
                        zFract="0.70113867"/>
                  <atom elementType="O"
                        id="a87"
                        x3="15.12725"
                        xFract="0.50424167"
                        y3="11.34262"
                        yFract="0.37808733"
                        z3="21.81504"
                        zFract="0.727168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a58" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a50" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a66" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a70" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a71" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a39 a76" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a74" order="S"/>
                  <bond atomRefs2="a42 a73" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a79" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a74" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a72" order="S"/>
                  <bond atomRefs2="a43 a73" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a86" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a58" order="S"/>
                  <bond atomRefs2="a45 a62" order="S"/>
                  <bond atomRefs2="a46 a74" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a83" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a79" order="S"/>
                  <bond atomRefs2="a52 a77" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a76" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a77" order="S"/>
                  <bond atomRefs2="a53 a65" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a53 a76" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a56 a79" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a83" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a56 a74" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a79" order="S"/>
                  <bond atomRefs2="a57 a84" order="S"/>
                  <bond atomRefs2="a57 a68" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a57 a80" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a65" 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="a59 a70" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a83" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a80" order="S"/>
                  <bond atomRefs2="a61 a83" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a71" order="S"/>
                  <bond atomRefs2="a65 a84" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a84" order="S"/>
                  <bond atomRefs2="a68 a80" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a84" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a72 a79" order="S"/>
                  <bond atomRefs2="a72 a76" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a78" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a83" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a78 a85" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
               </bondArray>
               <formula concise="CCu85O">
                  <atomArray count="1 85 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5429.4201</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
