<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-01-17T17:52:43.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.30016061"
                        xFract="0.16867964"
                        y3="1.30722487"
                        yFract="0.16959614"
                        z3="5.4621134"
                        zFract="0.27310567"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.29613109"
                        xFract="0.16815686"
                        y3="3.85546447"
                        yFract="0.50019848"
                        z3="5.4480016"
                        zFract="0.27240008"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29311638"
                        xFract="0.16776574"
                        y3="6.41938118"
                        yFract="0.83283473"
                        z3="5.4562866"
                        zFract="0.27281433"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85516825"
                        xFract="0.50016005"
                        y3="1.30798509"
                        yFract="0.16969477"
                        z3="5.4559848"
                        zFract="0.27279924"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85412946"
                        xFract="0.50002528"
                        y3="3.85298639"
                        yFract="0.49987698"
                        z3="5.356122"
                        zFract="0.2678061"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.8484695"
                        xFract="0.49929097"
                        y3="6.42233329"
                        yFract="0.83321773"
                        z3="5.4419074"
                        zFract="0.27209537"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.4107553"
                        xFract="0.83171563"
                        y3="1.30584516"
                        yFract="0.16941714"
                        z3="5.4647646"
                        zFract="0.27323823"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40970488"
                        xFract="0.83157935"
                        y3="3.85178072"
                        yFract="0.49972056"
                        z3="5.4522136"
                        zFract="0.27261068"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.41430316"
                        xFract="0.83217592"
                        y3="6.42456241"
                        yFract="0.83350693"
                        z3="5.4502898"
                        zFract="0.27251449"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0002761"
                        xFract="0.00003582"
                        y3="0.00866334"
                        yFract="0.00112396"
                        z3="7.1954596"
                        zFract="0.35977298"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.00767881"
                        xFract="0.00099623"
                        y3="2.57484932"
                        yFract="0.33405462"
                        z3="7.197565"
                        zFract="0.35987825"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.70210088"
                        xFract="0.99925163"
                        y3="5.15062282"
                        yFract="0.66822914"
                        z3="7.1849024"
                        zFract="0.35924512"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56616918"
                        xFract="0.33292848"
                        y3="0.01535878"
                        yFract="0.00199261"
                        z3="7.1919936"
                        zFract="0.35959968"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.58515467"
                        xFract="0.33539161"
                        y3="2.5926404"
                        yFract="0.33636279"
                        z3="7.299136"
                        zFract="0.3649568"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.5666648"
                        xFract="0.33299278"
                        y3="5.14777299"
                        yFract="0.66785941"
                        z3="7.2624926"
                        zFract="0.36312463"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14201829"
                        xFract="0.66711281"
                        y3="0.01208008"
                        yFract="0.00156724"
                        z3="7.1886182"
                        zFract="0.35943091"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.1309074"
                        xFract="0.66567131"
                        y3="2.59485117"
                        yFract="0.33664961"
                        z3="7.3150994"
                        zFract="0.36575497"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.12685799"
                        xFract="0.66514595"
                        y3="5.14767325"
                        yFract="0.66784647"
                        z3="7.2321458"
                        zFract="0.36160729"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.84318013"
                        xFract="0.49860474"
                        y3="3.90293762"
                        yFract="0.50635753"
                        z3="8.1664932"
                        zFract="0.40832466"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.96351307"
                        xFract="0.51421644"
                        y3="4.01402443"
                        yFract="0.52076966"
                        z3="9.6797052"
                        zFract="0.48398526"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.61303565"
                        xFract="0.33900882"
                        y3="3.9091897"
                        yFract="0.50716866"
                        z3="10.3973102"
                        zFract="0.51986551"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.19295837"
                        xFract="0.67372165"
                        y3="3.23625071"
                        yFract="0.41986321"
                        z3="11.0208134"
                        zFract="0.55104067"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.41313906"
                        xFract="0.57254981"
                        y3="4.99786919"
                        yFract="0.64841126"
                        z3="9.9255616"
                        zFract="0.49627808"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.16196228"
                        xFract="0.28048767"
                        y3="2.92885457"
                        yFract="0.37998239"
                        z3="10.1828402"
                        zFract="0.50914201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.74438036"
                        xFract="0.35604916"
                        y3="4.01951614"
                        yFract="0.52148214"
                        z3="11.486048"
                        zFract="0.5743024"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.92891023"
                        xFract="0.25025207"
                        y3="4.69479092"
                        yFract="0.60909063"
                        z3="10.0401534"
                        zFract="0.50200767"/>
                  <atom elementType="O"
                        id="a45"
                        x3="4.86802759"
                        xFract="0.63156593"
                        y3="2.97466976"
                        yFract="0.38592634"
                        z3="10.1413488"
                        zFract="0.50706744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
               </bondArray>
               <formula concise="C3H5Cu36O">
                  <atomArray count="3 5 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2339.6875</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H5O.36Cu/c1-3(2)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-4H,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,37,38,45;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC5CCHHHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s19s20s28;s26s27;s19s22s28;s19s20s22s23s29s31;s20s21s23s24s32;s22s25s31;s22s23s25s26s32s34;s23s24s26s27s30s33s35;s32s33s35s36;s37;s38;;s38;s39;s39;s39;s38s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">419.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 3 5 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.707869219 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                        xFract="0.83333277"
                        y3="6.42322"
                        yFract="0.83333277"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.30016"
                        xFract="0.16867956"
                        y3="1.30722"
                        yFract="0.16959551"
                        z3="5.46211"
                        zFract="0.2731055"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.29613"
                        xFract="0.16815672"
                        y3="3.85546"
                        yFract="0.5001979"
                        z3="5.4480"
                        zFract="0.2724"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29312"
                        xFract="0.16776621"
                        y3="6.41938"
                        yFract="0.83283458"
                        z3="5.45629"
                        zFract="0.2728145"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85517"
                        xFract="0.50016028"
                        y3="1.30799"
                        yFract="0.16969541"
                        z3="5.45598"
                        zFract="0.272799"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85413"
                        xFract="0.50002535"
                        y3="3.85299"
                        yFract="0.49987745"
                        z3="5.35612"
                        zFract="0.267806"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.84847"
                        xFract="0.49929104"
                        y3="6.42233"
                        yFract="0.8332173"
                        z3="5.44191"
                        zFract="0.2720955"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.41076"
                        xFract="0.83171624"
                        y3="1.30585"
                        yFract="0.16941777"
                        z3="5.46476"
                        zFract="0.273238"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.4097"
                        xFract="0.83157872"
                        y3="3.85178"
                        yFract="0.49972047"
                        z3="5.45221"
                        zFract="0.2726105"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.4143"
                        xFract="0.83217551"
                        y3="6.42456"
                        yFract="0.83350662"
                        z3="5.45029"
                        zFract="0.2725145"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00028"
                        xFract="0.00003633"
                        y3="0.00866"
                        yFract="0.00112353"
                        z3="7.19546"
                        zFract="0.359773"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.00768"
                        xFract="0.00099638"
                        y3="2.57485"
                        yFract="0.33405471"
                        z3="7.19757"
                        zFract="0.3598785"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.7021"
                        xFract="0.99925152"
                        y3="5.15062"
                        yFract="0.66822877"
                        z3="7.1849"
                        zFract="0.359245"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56617"
                        xFract="0.33292859"
                        y3="0.01536"
                        yFract="0.00199277"
                        z3="7.19199"
                        zFract="0.3595995"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.58515"
                        xFract="0.335391"
                        y3="2.59264"
                        yFract="0.33636274"
                        z3="7.29914"
                        zFract="0.364957"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.56666"
                        xFract="0.33299216"
                        y3="5.14777"
                        yFract="0.66785902"
                        z3="7.26249"
                        zFract="0.3631245"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14202"
                        xFract="0.66711303"
                        y3="0.01208"
                        yFract="0.00156723"
                        z3="7.18862"
                        zFract="0.359431"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.13091"
                        xFract="0.66567165"
                        y3="2.59485"
                        yFract="0.33664946"
                        z3="7.3151"
                        zFract="0.365755"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.12686"
                        xFract="0.66514621"
                        y3="5.14767"
                        yFract="0.66784605"
                        z3="7.23215"
                        zFract="0.3616075"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.84318"
                        xFract="0.49860472"
                        y3="3.90294"
                        yFract="0.50635784"
                        z3="8.16649"
                        zFract="0.4083245"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.96351"
                        xFract="0.51421604"
                        y3="4.01402"
                        yFract="0.52076908"
                        z3="9.67971"
                        zFract="0.4839855"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.61304"
                        xFract="0.33900938"
                        y3="3.90919"
                        yFract="0.5071687"
                        z3="10.39731"
                        zFract="0.5198655"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.19296"
                        xFract="0.67372186"
                        y3="3.23625"
                        yFract="0.41986312"
                        z3="11.02081"
                        zFract="0.5510405"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.41314"
                        xFract="0.57254993"
                        y3="4.99787"
                        yFract="0.64841136"
                        z3="9.92556"
                        zFract="0.496278"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.16196"
                        xFract="0.28048737"
                        y3="2.92885"
                        yFract="0.3799818"
                        z3="10.18284"
                        zFract="0.509142"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.74438"
                        xFract="0.35604911"
                        y3="4.01952"
                        yFract="0.52148264"
                        z3="11.48605"
                        zFract="0.5743025"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.92891"
                        xFract="0.25025204"
                        y3="4.69479"
                        yFract="0.60909051"
                        z3="10.04015"
                        zFract="0.5020075"/>
                  <atom elementType="O"
                        id="a45"
                        x3="4.86803"
                        xFract="0.63156624"
                        y3="2.97467"
                        yFract="0.38592637"
                        z3="10.14135"
                        zFract="0.5070675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
               </bondArray>
               <formula concise="C3H5Cu36O">
                  <atomArray count="3 5 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2339.6875</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H5O.36Cu/c1-3(2)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-4H,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,37,38,45;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC5CCHHHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s19s20s28;s26s27;s19s22s28;s19s20s22s23s29s31;s20s21s23s24s32;s22s25s31;s22s23s25s26s32s34;s23s24s26s27s30s33s35;s32s33s35s36;s37;s38;;s38;s39;s39;s39;s38s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
