<?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">2022-04-07T10:04:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.33362552"
                        xFract="0.99948353"
                        y3="1.24739052"
                        yFract="0.16713623"
                        z3="4.0337816"
                        zFract="0.20168908"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18499721"
                        xFract="0.3337745"
                        y3="7.462651"
                        yFract="0.99991088"
                        z3="4.0365168"
                        zFract="0.20182584"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87612034"
                        xFract="0.1666649"
                        y3="2.49384089"
                        yFract="0.33414649"
                        z3="4.0336484"
                        zFract="0.20168242"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02972372"
                        xFract="0.49992804"
                        y3="1.24949503"
                        yFract="0.16741821"
                        z3="4.0306376"
                        zFract="0.20153188"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18476229"
                        xFract="0.83327793"
                        y3="0.00634009"
                        yFract="0.0008495"
                        z3="4.0341786"
                        zFract="0.20170893"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17883068"
                        xFract="0.66542964"
                        y3="2.50147594"
                        yFract="0.3351695"
                        z3="4.053477"
                        zFract="0.20267385"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87509499"
                        xFract="0.00029787"
                        y3="4.9753644"
                        yFract="0.66664259"
                        z3="4.0328984"
                        zFract="0.20164492"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04397479"
                        xFract="0.33502968"
                        y3="3.73555578"
                        yFract="0.50052225"
                        z3="4.057181"
                        zFract="0.20285905"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03180249"
                        xFract="0.16705101"
                        y3="6.22182857"
                        yFract="0.8336547"
                        z3="4.0324082"
                        zFract="0.20162041"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.1750815"
                        xFract="0.49988463"
                        y3="4.96601167"
                        yFract="0.66538943"
                        z3="4.0618904"
                        zFract="0.20309452"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33285172"
                        xFract="0.83268153"
                        y3="3.73584237"
                        yFract="0.50056065"
                        z3="4.032218"
                        zFract="0.2016109"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33286879"
                        xFract="0.66613974"
                        y3="6.22177998"
                        yFract="0.83364819"
                        z3="4.036328"
                        zFract="0.2018164"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.62011603"
                        xFract="0.99975661"
                        y3="0.00747966"
                        yFract="0.00100219"
                        z3="6.038713"
                        zFract="0.30193565"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.1561962"
                        xFract="0.1665862"
                        y3="1.24807043"
                        yFract="0.16722733"
                        z3="6.0362648"
                        zFract="0.30181324"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29200225"
                        xFract="0.33189708"
                        y3="2.47986031"
                        yFract="0.33227325"
                        z3="6.0189732"
                        zFract="0.30094866"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.31064125"
                        xFract="0.49989797"
                        y3="0.0044565"
                        yFract="0.00059712"
                        z3="6.0373534"
                        zFract="0.30186767"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.4643334"
                        xFract="0.6679813"
                        y3="1.22584266"
                        yFract="0.16424906"
                        z3="6.0175332"
                        zFract="0.30087666"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64509685"
                        xFract="0.83673808"
                        y3="2.48406536"
                        yFract="0.33283668"
                        z3="6.0206308"
                        zFract="0.30103154"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16031431"
                        xFract="0.00030162"
                        y3="3.73727197"
                        yFract="0.5007522"
                        z3="6.0350644"
                        zFract="0.30175322"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29406184"
                        xFract="0.16344141"
                        y3="4.99790346"
                        yFract="0.66966257"
                        z3="6.013483"
                        zFract="0.30067415"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46096135"
                        xFract="0.33132029"
                        y3="6.24521719"
                        yFract="0.83678851"
                        z3="6.029802"
                        zFract="0.3014901"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46581546"
                        xFract="0.50013071"
                        y3="3.7338537"
                        yFract="0.50029419"
                        z3="6.1704342"
                        zFract="0.30852171"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64208705"
                        xFract="0.6684053"
                        y3="4.99149374"
                        yFract="0.66880374"
                        z3="6.0269802"
                        zFract="0.30134901"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77477252"
                        xFract="0.83318848"
                        y3="6.22575539"
                        yFract="0.83418085"
                        z3="6.0361426"
                        zFract="0.30180713"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.14518977"
                        xFract="0.09178581"
                        y3="5.80962626"
                        yFract="0.77842425"
                        z3="10.0635414"
                        zFract="0.50317707"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.36117793"
                        xFract="0.20883694"
                        y3="6.16860035"
                        yFract="0.82652272"
                        z3="8.8122482"
                        zFract="0.44061241"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.8819376"
                        xFract="0.30864897"
                        y3="5.58072509"
                        yFract="0.74775408"
                        z3="10.4255512"
                        zFract="0.52127756"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.22810323"
                        xFract="0.2238864"
                        y3="3.98141966"
                        yFract="0.53346523"
                        z3="8.3605926"
                        zFract="0.41802963"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.81635533"
                        xFract="0.20804615"
                        y3="3.50469295"
                        yFract="0.46958924"
                        z3="10.8425442"
                        zFract="0.54212721"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.4961773"
                        xFract="0.43813035"
                        y3="2.97984771"
                        yFract="0.39926591"
                        z3="10.9747818"
                        zFract="0.54873909"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.39557992"
                        xFract="0.27578578"
                        y3="1.76476402"
                        yFract="0.23645843"
                        z3="9.04365"
                        zFract="0.4521825"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.88812731"
                        xFract="0.38151966"
                        y3="1.03963038"
                        yFract="0.13929872"
                        z3="10.5998682"
                        zFract="0.52999341"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.0364755"
                        xFract="0.50820241"
                        y3="1.13768097"
                        yFract="0.15243639"
                        z3="9.253817"
                        zFract="0.46269085"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.53601714"
                        xFract="0.60635227"
                        y3="2.2699164"
                        yFract="0.30414314"
                        z3="8.5486252"
                        zFract="0.42743126"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.11148523"
                        xFract="0.22540487"
                        y3="5.48881651"
                        yFract="0.73543937"
                        z3="9.644653"
                        zFract="0.48223265"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.98707721"
                        xFract="0.30738899"
                        y3="4.04958869"
                        yFract="0.54259911"
                        z3="9.1631256"
                        zFract="0.45815628"/>
                  <atom elementType="C"
                        id="a61"
                        x3="4.6479916"
                        xFract="0.33465137"
                        y3="3.05533967"
                        yFract="0.40938098"
                        z3="10.2721476"
                        zFract="0.51360738"/>
                  <atom elementType="C"
                        id="a62"
                        x3="4.22232885"
                        xFract="0.37771566"
                        y3="1.67526535"
                        yFract="0.22446662"
                        z3="9.7672048"
                        zFract="0.48836024"/>
                  <atom elementType="S"
                        id="a63"
                        x3="6.61236565"
                        xFract="0.52534366"
                        y3="3.61134165"
                        yFract="0.48387896"
                        z3="8.3448762"
                        zFract="0.41724381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ni48S">
                  <atomArray count="4 10 48 1" elementType="C H Ni S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2897.3910000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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-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">0.1500</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">512.0000</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 Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE S 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni H C S</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 1.00 12.01 32.07</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-15.0937 -12.9462 -12.2252 -10.0105 -8.4717 -6.7373 -6.1524 -5.8460 -5.3293 -5.0731 -4.7085 -4.2284 -4.1938 -4.1922 -4.1892 -4.1778 -4.1746 -3.9378 -3.7121 -3.5889 -3.2879 -3.1821 -3.1484 -3.1430 -3.1365 -3.1192 -3.0600 -2.9878 -2.9176 -2.7960 -2.7936 -2.7887 -2.6819 -2.6749 -2.6732 -2.5745 -2.5227 -2.2836 -2.2829 -2.2794 -2.1734 -2.1436 -2.1391 -2.1297 -2.1097 -2.1071 -2.0995 -2.0855 -2.0679 -2.0541 -2.0503 -2.0354 -1.8236 -1.8200 -1.7922 -1.7866 -1.7769 -1.7443 -1.7389 -1.7370 -1.7305 -1.7276 -1.7108 -1.7059 -1.6925 -1.6433 -1.6410 -1.6375 -1.6268 -1.6099 -1.5119 -1.5118 -1.4988 -1.4952 -1.4933 -1.4901 -1.4885 -1.4823 -1.4802 -1.3870 -1.2913 -1.2781 -1.2770 -1.2760 -1.2754 -1.2712 -1.2701 -1.2593 -1.1531 -1.1496 -1.1484 -1.1326 -1.1083 -1.1041 -0.8836 -0.8796 -0.8745 -0.8725 -0.8698 -0.8682 -0.8660 -0.8573 -0.8540 -0.8139 -0.8087 -0.8055 -0.7982 -0.7962 -0.7896 -0.7856 -0.7756 -0.7220 -0.7165 -0.6844 -0.6822 -0.6808 -0.6783 -0.6758 -0.6735 -0.6636 -0.6575 -0.6547 -0.6492 -0.6257 -0.5882 -0.5873 -0.5359 -0.5341 -0.5324 -0.5301 -0.5288 -0.5203 -0.5188 -0.5143 -0.4861 -0.4691 -0.4662 -0.4445 -0.4251 -0.3270 -0.3189 -0.3106 -0.3031 -0.2987 -0.2842 -0.2715 -0.2562 -0.2529 -0.2276 -0.2083 -0.2079 -0.1787 -0.1737 -0.1734 -0.1671 -0.1638 -0.1593 -0.1435 -0.1341 -0.0491 -0.0449 -0.0377 -0.0314 -0.0212 0.0104 0.1371 0.1446 0.1471 0.1497 0.1591 0.1639 0.1668 0.1693 0.1776 0.1783 0.1876 0.1966 0.2193 0.2244 0.2273 0.2312 0.2504 0.3483 0.3620 0.4024 0.4889 0.4945 0.4962 0.5006 0.5017 0.5055 0.5088 0.5122 0.5273 0.5409 0.5917 0.5922 0.6681 0.6706 0.7626 0.7764 0.7797 0.7886 0.7946 0.8007 0.8171 0.8262 0.8284 0.8313 0.8334 0.8345 0.8374 0.8400 0.8414 0.8450 0.8481 0.8552 0.8643 0.8834 0.9180 0.9190 0.9202 0.9355 0.9498 0.9828 1.0151 1.0200 1.0273 1.0342 1.0444 1.0484 1.0492 1.0510 1.0581 1.0600 1.0616 1.0623 1.0650 1.0702 1.0718 1.0738 1.0845 1.1071 1.1087 1.1110 1.1150 1.1202 1.1247 1.1365 1.1398 1.1401 1.1408 1.1416 1.1419 1.1769 1.1782 1.1801 1.2002 1.2023 1.2049 1.2245 1.2264 1.2784 1.2806 1.2815 1.3843 1.3913 1.3956 1.4706 1.4716 1.4732 1.5399 2.1147 2.1576 2.1711 2.1773 2.1914 2.2120 2.4511 2.4586 2.4749 2.7654 3.6314 3.6790 3.6840 4.0920 4.2278 4.2673 4.2777 4.3186 4.3336 4.3371 4.3454 4.4570 4.4628 4.4658 4.7500 4.9380 5.2378 5.7981 6.1716 6.2638 6.2780 6.3780 6.4830 6.5949 6.6490 6.6729 6.7298 6.8499 6.8721 6.9375 6.9405 6.9587 7.0159 7.1137 7.2475 7.3589 7.5566 7.6291 7.6557 7.6949 7.7735 7.7800 7.8132 7.9306 7.9555 8.0923 8.1810 8.2711 8.3098 8.3878 8.5041 8.5814 8.6715 8.7208 8.7586 8.7892 8.9127 9.0038 9.1271 9.1778 9.2778 9.3685 9.5441 9.6464 9.6674 9.6938 -15.0936 -12.9463 -12.2259 -10.0097 -8.4720 -6.4290 -6.1430 -5.8464 -5.5068 -5.1101 -5.0066 -4.7201 -4.6995 -4.6823 -4.2485 -3.9398 -3.6375 -3.5623 -3.5204 -3.4468 -3.3999 -3.3947 -3.1610 -3.0086 -2.8926 -2.8908 -2.8332 -2.8090 -2.7274 -2.7191 -2.6873 -2.6502 -2.6444 -2.6060 -2.5832 -2.5358 -2.5136 -2.3588 -2.3113 -2.2925 -2.2509 -2.2272 -2.2103 -2.1725 -2.1700 -2.1629 -2.1555 -2.1444 -2.1363 -2.1200 -2.0883 -2.0188 -2.0073 -1.9767 -1.9606 -1.9570 -1.9234 -1.9154 -1.8938 -1.8796 -1.8751 -1.8673 -1.8558 -1.7488 -1.6737 -1.6194 -1.5969 -1.5877 -1.5729 -1.5600 -1.5565 -1.5524 -1.5450 -1.5348 -1.5205 -1.4970 -1.4749 -1.3643 -1.3552 -1.3180 -1.3081 -1.3040 -1.2629 -1.2559 -1.2159 -1.1861 -1.1670 -1.1298 -1.1256 -1.1101 -1.1009 -1.0760 -1.0734 -0.9924 -0.9562 -0.9190 -0.9088 -0.9026 -0.8827 -0.8709 -0.8603 -0.8483 -0.8457 -0.8255 -0.8238 -0.8060 -0.7894 -0.7136 -0.6943 -0.6673 -0.6403 -0.6291 -0.6126 -0.5954 -0.5899 -0.5825 -0.5721 -0.5600 -0.5512 -0.5465 -0.5300 -0.5204 -0.5142 -0.5073 -0.4854 -0.4663 -0.4504 -0.4381 -0.4248 -0.4163 -0.4092 -0.4038 -0.3960 -0.3916 -0.3768 -0.3708 -0.3677 -0.3624 -0.3455 -0.3412 -0.3355 -0.3203 -0.2970 -0.2587 -0.2425 -0.2404 -0.2336 -0.2243 -0.2149 -0.2119 -0.2042 -0.1952 -0.1800 -0.1671 -0.1620 -0.1428 -0.1268 -0.1223 -0.0917 -0.0745 -0.0703 -0.0622 -0.0583 -0.0554 -0.0446 -0.0165 0.0008 0.0521 0.1160 0.1506 0.1720 0.1746 0.1914 0.2078 0.2273 0.2295 0.2353 0.2513 0.2588 0.2718 0.2751 0.2809 0.2912 0.3037 0.3211 0.3281 0.3938 0.4161 0.4419 0.4530 0.4601 0.4748 0.5092 0.5325 0.5341 0.5450 0.5526 0.5712 0.5774 0.6144 0.6291 0.6328 0.6350 0.6468 0.6561 0.6643 0.6719 0.6814 0.6928 0.6962 0.7084 0.7264 0.7475 0.7557 0.7706 0.7762 0.7845 0.7950 0.8060 0.8088 0.8166 0.8336 0.8394 0.8485 0.8627 0.8752 0.8985 0.9487 0.9847 0.9981 1.0055 1.0195 1.0275 1.0349 1.0389 1.0477 1.0566 1.0614 1.0630 1.0692 1.0789 1.0843 1.0994 1.1031 1.1349 1.1408 1.1439 1.1487 1.1505 1.1583 1.1621 1.1743 1.1788 1.1856 1.1890 1.1988 1.2006 1.2075 1.2133 1.2354 1.2487 1.2652 1.2869 1.2994 1.3166 1.4433 1.4470 1.4918 1.6267 1.6375 1.7855 1.8187 1.8534 1.8610 2.0945 2.1702 2.4296 2.4442 2.4964 2.8546 2.8874 2.9790 3.2105 3.3915 3.6893 3.7484 3.7700 3.7836 3.9935 4.0850 4.2329 4.5428 4.7100 4.8175 4.9375 4.9733 5.1416 5.1519 5.2263 5.4214 5.4824 5.6610 5.7258 5.7874 5.9290 5.9486 6.0520 6.1187 6.3096 6.3774 6.5480 6.6089 6.6840 6.8445 7.2864 7.3265 7.5893 7.6162 7.7495 7.8312 7.9620 8.0256 8.1130 8.1705 8.2321 8.3254 8.3716 8.4285 8.4710 8.5640 8.6811 8.7555 8.8353 8.8969 8.9566 8.9817 9.1192 9.1431 9.2414 9.3214 9.3349 9.4124 9.4546 9.5504 9.6102 9.6664 9.7648 9.8848 -15.0933 -12.9469 -12.2279 -10.0012 -8.4752 -6.4322 -6.1429 -5.8523 -5.4989 -5.1181 -5.0135 -4.7210 -4.6970 -4.6939 -4.2480 -3.9297 -3.6076 -3.5658 -3.5360 -3.4541 -3.4013 -3.3928 -3.1651 -2.9904 -2.8919 -2.8874 -2.8320 -2.8153 -2.7369 -2.7251 -2.7095 -2.6511 -2.6447 -2.6035 -2.5649 -2.5233 -2.4839 -2.3531 -2.3395 -2.3059 -2.2504 -2.2155 -2.2074 -2.1711 -2.1685 -2.1620 -2.1532 -2.1415 -2.1348 -2.1259 -2.0900 -2.0204 -2.0131 -1.9870 -1.9675 -1.9589 -1.9177 -1.9149 -1.8952 -1.8795 -1.8735 -1.8656 -1.8529 -1.7250 -1.6732 -1.6242 -1.5977 -1.5862 -1.5734 -1.5612 -1.5571 -1.5531 -1.5505 -1.5397 -1.5117 -1.4940 -1.4726 -1.3702 -1.3480 -1.3240 -1.3079 -1.3040 -1.2615 -1.2597 -1.2211 -1.1890 -1.1606 -1.1294 -1.1245 -1.1111 -1.1023 -1.0775 -1.0704 -0.9904 -0.9536 -0.9193 -0.9084 -0.9024 -0.8840 -0.8741 -0.8599 -0.8491 -0.8460 -0.8251 -0.8177 -0.8031 -0.7971 -0.7169 -0.6935 -0.6675 -0.6383 -0.6256 -0.6079 -0.5967 -0.5928 -0.5802 -0.5744 -0.5614 -0.5554 -0.5464 -0.5347 -0.5205 -0.5151 -0.5100 -0.4856 -0.4681 -0.4505 -0.4398 -0.4264 -0.4138 -0.4099 -0.4026 -0.3968 -0.3895 -0.3768 -0.3725 -0.3681 -0.3611 -0.3448 -0.3440 -0.3387 -0.3206 -0.2979 -0.2578 -0.2451 -0.2390 -0.2347 -0.2234 -0.2158 -0.2124 -0.2026 -0.1944 -0.1758 -0.1698 -0.1628 -0.1445 -0.1231 -0.1184 -0.0921 -0.0753 -0.0690 -0.0664 -0.0597 -0.0556 -0.0448 -0.0278 0.0107 0.0511 0.1254 0.1500 0.1711 0.1790 0.1898 0.2080 0.2263 0.2307 0.2392 0.2480 0.2627 0.2678 0.2759 0.2812 0.2870 0.3039 0.3193 0.3360 0.3936 0.4178 0.4412 0.4530 0.4573 0.4758 0.5148 0.5308 0.5360 0.5440 0.5516 0.5699 0.5808 0.6168 0.6273 0.6368 0.6402 0.6453 0.6573 0.6649 0.6729 0.6802 0.6917 0.6945 0.7079 0.7258 0.7465 0.7554 0.7680 0.7773 0.7814 0.7958 0.8067 0.8110 0.8178 0.8345 0.8380 0.8508 0.8611 0.8764 0.9025 0.9468 0.9828 0.9997 1.0081 1.0183 1.0277 1.0345 1.0366 1.0482 1.0563 1.0597 1.0644 1.0693 1.0787 1.0818 1.1001 1.1032 1.1350 1.1399 1.1431 1.1494 1.1508 1.1596 1.1629 1.1734 1.1796 1.1864 1.1883 1.1991 1.2014 1.2073 1.2123 1.2350 1.2467 1.2648 1.2899 1.2986 1.3174 1.4418 1.4477 1.4854 1.6264 1.6343 1.7729 1.8314 1.8524 1.8732 2.0953 2.1722 2.4360 2.4423 2.4923 2.8537 2.9042 2.9855 3.2233 3.3829 3.6512 3.7276 3.7614 3.7857 3.9930 4.0937 4.2274 4.6049 4.6665 4.8162 4.9336 4.9812 5.1062 5.1638 5.2283 5.3503 5.4437 5.5637 5.7579 5.8021 5.8761 5.9677 6.0420 6.1809 6.2728 6.3319 6.5855 6.6456 6.7617 6.9863 7.2386 7.3743 7.4781 7.6865 7.9106 7.9377 8.0153 8.0274 8.1203 8.2153 8.2654 8.3153 8.3650 8.4488 8.5505 8.5660 8.6783 8.7038 8.7357 8.8381 8.9487 8.9775 9.0504 9.1015 9.2040 9.3125 9.3540 9.4060 9.4322 9.5105 9.5780 9.6458 9.7209 9.9127 -15.0934 -12.9471 -12.2272 -10.0018 -8.4763 -6.4304 -6.1422 -5.8500 -5.5037 -5.1199 -5.0125 -4.7273 -4.7004 -4.6877 -4.2422 -3.9514 -3.6127 -3.5443 -3.5201 -3.4531 -3.4029 -3.3933 -3.1664 -3.0002 -2.8930 -2.8875 -2.8333 -2.8127 -2.7263 -2.7208 -2.7029 -2.6523 -2.6465 -2.6043 -2.5496 -2.5212 -2.5121 -2.3553 -2.3398 -2.2952 -2.2505 -2.2235 -2.2086 -2.1716 -2.1680 -2.1626 -2.1536 -2.1441 -2.1331 -2.1245 -2.0898 -2.0198 -2.0083 -1.9804 -1.9665 -1.9580 -1.9195 -1.9143 -1.8956 -1.8776 -1.8754 -1.8658 -1.8547 -1.7370 -1.6784 -1.6198 -1.5974 -1.5862 -1.5722 -1.5626 -1.5573 -1.5521 -1.5487 -1.5374 -1.5073 -1.4958 -1.4850 -1.3694 -1.3504 -1.3210 -1.3087 -1.3021 -1.2616 -1.2546 -1.2172 -1.1903 -1.1645 -1.1292 -1.1253 -1.1087 -1.1050 -1.0772 -1.0701 -0.9942 -0.9548 -0.9187 -0.9086 -0.8983 -0.8831 -0.8714 -0.8605 -0.8478 -0.8452 -0.8252 -0.8209 -0.8024 -0.7930 -0.7143 -0.6943 -0.6673 -0.6405 -0.6271 -0.6127 -0.5975 -0.5910 -0.5846 -0.5718 -0.5615 -0.5565 -0.5456 -0.5303 -0.5207 -0.5161 -0.5083 -0.4856 -0.4677 -0.4502 -0.4387 -0.4269 -0.4130 -0.4100 -0.4024 -0.3959 -0.3879 -0.3769 -0.3708 -0.3685 -0.3616 -0.3526 -0.3433 -0.3392 -0.3225 -0.2874 -0.2588 -0.2432 -0.2390 -0.2343 -0.2204 -0.2141 -0.2104 -0.2050 -0.1936 -0.1818 -0.1725 -0.1637 -0.1447 -0.1226 -0.1136 -0.0916 -0.0813 -0.0692 -0.0656 -0.0600 -0.0562 -0.0464 -0.0288 0.0073 0.0508 0.1272 0.1509 0.1701 0.1766 0.1932 0.2109 0.2256 0.2301 0.2409 0.2451 0.2616 0.2702 0.2734 0.2783 0.2870 0.3046 0.3188 0.3400 0.3917 0.4132 0.4416 0.4519 0.4611 0.4767 0.5182 0.5300 0.5335 0.5373 0.5481 0.5731 0.5851 0.6161 0.6283 0.6343 0.6381 0.6454 0.6575 0.6666 0.6681 0.6750 0.6924 0.6959 0.7091 0.7277 0.7458 0.7547 0.7696 0.7778 0.7837 0.7979 0.8055 0.8111 0.8163 0.8350 0.8395 0.8512 0.8630 0.8761 0.8968 0.9454 0.9868 0.9974 1.0063 1.0188 1.0286 1.0346 1.0409 1.0486 1.0565 1.0600 1.0655 1.0661 1.0787 1.0834 1.0983 1.1043 1.1348 1.1407 1.1450 1.1485 1.1519 1.1592 1.1634 1.1734 1.1805 1.1830 1.1901 1.1998 1.2016 1.2055 1.2126 1.2341 1.2468 1.2650 1.2876 1.3008 1.3166 1.4431 1.4474 1.4957 1.6243 1.6362 1.7644 1.8255 1.8521 1.8683 2.0964 2.1797 2.4334 2.4473 2.4973 2.8463 2.9025 3.0012 3.2000 3.3712 3.6600 3.7357 3.7620 3.7953 3.9979 4.0973 4.2026 4.5597 4.7060 4.7859 4.9092 4.9867 5.1059 5.1645 5.2780 5.3633 5.4915 5.6179 5.7025 5.8172 5.9005 5.9748 6.0928 6.1290 6.2416 6.4273 6.5620 6.6262 6.6875 6.9489 7.1407 7.3885 7.5042 7.7023 7.8359 7.9300 7.9651 7.9841 8.0995 8.1743 8.2825 8.3241 8.3568 8.4581 8.5129 8.5608 8.6360 8.7366 8.7887 8.8367 8.9571 9.0009 9.0718 9.1383 9.2170 9.2522 9.3296 9.3775 9.4717 9.5227 9.5927 9.7507 9.8079 9.9396 -15.0933 -12.9471 -12.2279 -10.0011 -8.4759 -6.1718 -5.9031 -5.8136 -5.7962 -5.7267 -5.0980 -4.7208 -4.5118 -4.4892 -4.4727 -3.9098 -3.6460 -3.6421 -3.6240 -3.5869 -3.2976 -3.0977 -2.9528 -2.9304 -2.9202 -2.9128 -2.8747 -2.7986 -2.5677 -2.5389 -2.5166 -2.5151 -2.5118 -2.5022 -2.4947 -2.4853 -2.4420 -2.4297 -2.3963 -2.3599 -2.3579 -2.3530 -2.3385 -2.3336 -2.3316 -2.2723 -2.2604 -2.2352 -2.0386 -2.0340 -2.0317 -1.9946 -1.9815 -1.9789 -1.9761 -1.9632 -1.9602 -1.9577 -1.9561 -1.9510 -1.9498 -1.9395 -1.9375 -1.7585 -1.7311 -1.7212 -1.6943 -1.6048 -1.6008 -1.5985 -1.5705 -1.5655 -1.5408 -1.4350 -1.4264 -1.4232 -1.4164 -1.4092 -1.4060 -1.3781 -1.3715 -1.3437 -1.1759 -1.1740 -1.1684 -1.1202 -1.1173 -1.1126 -1.1097 -1.1052 -1.0900 -1.0093 -1.0080 -0.9981 -0.9142 -0.9109 -0.9057 -0.8679 -0.8572 -0.8542 -0.8219 -0.8192 -0.8184 -0.8119 -0.8100 -0.7931 -0.7509 -0.7475 -0.7367 -0.6923 -0.6834 -0.6804 -0.6763 -0.6723 -0.6541 -0.5539 -0.5513 -0.5497 -0.4721 -0.4679 -0.4655 -0.4541 -0.4516 -0.4479 -0.4411 -0.4375 -0.4236 -0.3969 -0.3850 -0.3806 -0.3781 -0.3766 -0.3734 -0.3724 -0.3665 -0.3615 -0.3602 -0.3352 -0.3308 -0.2300 -0.2291 -0.2271 -0.2238 -0.2198 -0.2177 -0.2113 -0.2075 -0.2046 -0.1842 -0.1814 -0.1792 -0.1642 -0.1466 -0.1337 -0.0378 -0.0312 -0.0217 -0.0181 -0.0104 -0.0066 0.0156 0.0387 0.0473 0.0999 0.1040 0.1052 0.1111 0.1150 0.1162 0.1173 0.1194 0.1216 0.1240 0.1275 0.1306 0.1434 0.1910 0.1965 0.2052 0.2184 0.2266 0.2790 0.2883 0.2946 0.2997 0.3029 0.3046 0.3073 0.3209 0.3343 0.3853 0.4028 0.4059 0.4135 0.4249 0.4280 0.5222 0.5281 0.5669 0.6267 0.6314 0.6342 0.6450 0.6593 0.6598 0.6638 0.6712 0.6790 0.6988 0.7015 0.7034 0.7181 0.7207 0.7247 0.7270 0.7295 0.7311 0.7411 0.7422 0.8204 0.8342 0.8364 0.8391 0.8475 0.8506 0.8556 0.8585 0.8598 0.8913 0.9284 0.9333 0.9362 0.9718 0.9781 0.9950 1.0085 1.0107 1.0127 1.0290 1.0324 1.0348 1.0521 1.0548 1.0568 1.0614 1.0660 1.0889 1.0896 1.0931 1.1113 1.1843 1.1864 1.1878 1.1897 1.1941 1.1953 1.2050 1.2119 1.2288 1.2298 1.2320 1.2450 1.2472 1.2500 1.2807 1.2851 1.2867 1.2872 1.2897 1.2916 1.5833 2.4231 2.4571 2.5094 2.6440 2.6798 2.8565 2.8646 2.8672 2.8702 2.8731 2.8739 3.1073 3.4237 3.4688 3.4757 3.4776 3.4868 3.5287 4.0438 4.0900 4.2326 4.4893 4.7547 4.8035 4.8129 4.8252 4.8323 4.8422 4.8691 5.3242 5.4201 5.5876 5.6518 5.7630 6.2831 6.6493 6.6800 6.7225 6.7512 6.7740 6.8510 6.8950 6.9695 7.1712 7.2346 7.3545 7.4494 7.7034 7.8396 7.9164 8.1176 8.1724 8.3319 8.4196 8.4952 8.5584 8.6276 8.6680 8.6754 8.7597 8.7841 8.8789 8.8937 8.9854 9.0792 9.1370 9.2415 9.3390 9.4062 9.4271 9.5067 9.5683 9.6448 9.7085 9.7532 9.8927 9.9438</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99650 0.85536 0.75794 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98203 0.86614 0.54910 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99118 0.86919 0.63972 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-15.0765 -12.9266 -12.2062 -9.9924 -8.4505 -6.7575 -6.1200 -5.8116 -5.3315 -5.0443 -4.6732 -4.2026 -4.1731 -4.1711 -4.1701 -4.1589 -4.1552 -3.8902 -3.6326 -3.5343 -3.2204 -3.1073 -3.0526 -3.0488 -3.0439 -3.0272 -2.9179 -2.8823 -2.6527 -2.5273 -2.4465 -2.3275 -2.3183 -2.3130 -2.2735 -2.2703 -2.2684 -1.9202 -1.8341 -1.8334 -1.8254 -1.8149 -1.7909 -1.7152 -1.6745 -1.6716 -1.6323 -1.6321 -1.6297 -1.5289 -1.5082 -1.5055 -1.4166 -1.2837 -1.2702 -1.2290 -1.2253 -1.1958 -1.1914 -1.1745 -1.1730 -1.1506 -1.1487 -1.1444 -1.1234 -1.1207 -1.1157 -1.0760 -1.0756 -1.0426 -1.0368 -1.0324 -0.8733 -0.8453 -0.8027 -0.7986 -0.7960 -0.7950 -0.7871 -0.7555 -0.6671 -0.6559 -0.6109 -0.6056 -0.6042 -0.6025 -0.6000 -0.5970 -0.5928 -0.5903 -0.5870 -0.5695 -0.5550 -0.5463 -0.3664 -0.3496 -0.3483 -0.2196 -0.2068 -0.2037 -0.2026 -0.2022 -0.1911 -0.1879 -0.1764 -0.1635 -0.1630 -0.1575 -0.1524 -0.1466 -0.1441 -0.1326 -0.0833 -0.0418 -0.0406 -0.0396 -0.0372 -0.0316 -0.0239 -0.0211 0.0074 0.0125 0.0187 0.0836 0.1237 0.1282 0.1388 0.1477 0.1541 0.1565 0.1579 0.1755 0.2302 0.2373 0.2393 0.2414 0.2516 0.2525 0.2539 0.3059 0.3493 0.3597 0.3613 0.3644 0.3657 0.3697 0.4136 0.4182 0.4187 0.4696 0.4703 0.5442 0.5583 0.5637 0.5732 0.5791 0.5817 0.5865 0.5874 0.6227 0.6250 0.6261 0.6284 0.6297 0.6619 0.7586 0.7797 0.8053 0.8768 0.8803 0.8902 0.9173 0.9213 0.9251 0.9287 0.9317 0.9356 0.9811 0.9853 1.0021 1.0045 1.0104 1.0135 1.0231 1.0820 1.1652 1.1823 1.2005 1.2028 1.2071 1.2186 1.2227 1.2259 1.2336 1.2374 1.2583 1.2590 1.4030 1.4095 1.4382 1.4498 1.4559 1.4665 1.4694 1.4763 1.5003 1.5603 1.5609 1.5943 1.6074 1.6129 1.6227 1.6382 1.6418 1.6630 1.6633 1.6682 1.6687 1.6794 1.6808 1.6823 1.6875 1.7034 1.7578 1.7809 1.7839 1.7900 1.8020 1.8051 1.8213 1.8233 1.8310 1.8403 1.8459 1.8507 1.8579 1.8865 1.8880 1.8921 1.8960 1.8968 1.8984 1.9012 1.9025 1.9174 1.9186 1.9231 1.9240 1.9260 1.9409 1.9521 1.9624 1.9650 1.9676 1.9804 1.9809 1.9877 1.9882 2.0140 2.0144 2.0159 2.0286 2.0308 2.1308 2.1320 2.1332 2.2741 2.2746 2.2945 2.3592 2.3618 2.3637 2.4003 2.6785 2.6952 2.6997 2.7455 2.7625 2.7686 2.7756 2.7950 3.2306 3.8974 3.9549 3.9611 4.3938 4.5564 4.5915 4.6147 4.6212 4.6290 4.6335 4.6453 4.6491 4.6604 4.7014 5.1990 5.3822 6.1248 6.5713 6.6177 6.6918 6.7525 6.8840 6.9265 6.9519 7.1164 7.1401 7.2068 7.2093 7.2928 7.3560 7.6135 7.8029 7.8600 7.9465 8.0061 8.0101 8.2702 8.3264 8.3554 8.3820 8.4427 8.6605 8.7354 8.8302 8.9049 9.0206 9.0482 9.0688 9.1104 9.2668 9.3331 9.4385 9.4905 9.6335 9.7318 9.7710 9.8030 9.8547 9.8651 9.8778 9.8982 9.9482 10.1656 10.2064 10.4410 10.9128 -15.0764 -12.9267 -12.2066 -9.9919 -8.4509 -6.4468 -6.1120 -5.8124 -5.5201 -5.0921 -4.9978 -4.7013 -4.6936 -4.6615 -4.2341 -3.8934 -3.5929 -3.5075 -3.4573 -3.3596 -3.2963 -3.2921 -3.0878 -2.9474 -2.6796 -2.5963 -2.5607 -2.5570 -2.5422 -2.5038 -2.4783 -2.4513 -2.3636 -2.2721 -2.2676 -2.1235 -2.0994 -2.0853 -2.0513 -2.0393 -1.8354 -1.7917 -1.7626 -1.7511 -1.7346 -1.7022 -1.6567 -1.6167 -1.6047 -1.5625 -1.5186 -1.5171 -1.4990 -1.4941 -1.4476 -1.4206 -1.4159 -1.4099 -1.3520 -1.3119 -1.2905 -1.2576 -1.2525 -1.2311 -1.2091 -1.0696 -1.0158 -1.0038 -0.9988 -0.9800 -0.9535 -0.9494 -0.9474 -0.9434 -0.9274 -0.8471 -0.8327 -0.7820 -0.7526 -0.7454 -0.7132 -0.6715 -0.6144 -0.6024 -0.5541 -0.5493 -0.5340 -0.5138 -0.5056 -0.5007 -0.4587 -0.4462 -0.4404 -0.3994 -0.3916 -0.3798 -0.3470 -0.2491 -0.2386 -0.2069 -0.1879 -0.1870 -0.1797 -0.1674 -0.1572 -0.1319 -0.1078 -0.0795 -0.0705 -0.0147 -0.0113 0.0334 0.0479 0.0683 0.0712 0.0770 0.0912 0.1022 0.1056 0.1153 0.1229 0.1336 0.1572 0.1695 0.1911 0.2021 0.2140 0.2382 0.2507 0.2642 0.2684 0.2790 0.2965 0.3060 0.3097 0.3161 0.3273 0.3313 0.3422 0.3588 0.3663 0.3733 0.3768 0.3827 0.3909 0.3967 0.4070 0.4484 0.4612 0.4643 0.4738 0.4790 0.4937 0.5041 0.5257 0.5476 0.5559 0.5612 0.5675 0.5774 0.5817 0.5892 0.6035 0.6236 0.6275 0.6490 0.6997 0.7106 0.7968 0.8472 0.8622 0.8745 0.8916 0.9082 0.9191 0.9221 0.9329 0.9530 0.9612 0.9706 0.9823 1.0000 1.0014 1.0065 1.0720 1.0922 1.1240 1.1305 1.1468 1.1551 1.1994 1.2202 1.2323 1.2436 1.2643 1.2698 1.2739 1.2813 1.3018 1.3056 1.3125 1.3248 1.3393 1.3616 1.3700 1.3834 1.3918 1.4074 1.4234 1.4281 1.4434 1.4572 1.4633 1.4846 1.4989 1.5109 1.5255 1.5363 1.5532 1.5566 1.5603 1.5694 1.5885 1.5992 1.6021 1.6201 1.6833 1.7515 1.7749 1.7817 1.7845 1.7964 1.8062 1.8136 1.8287 1.8497 1.8623 1.8654 1.8764 1.8884 1.8980 1.9064 1.9133 1.9238 1.9337 1.9540 1.9623 1.9849 1.9939 2.0053 2.0159 2.0207 2.0321 2.0346 2.0371 2.0393 2.0470 2.0569 2.0688 2.0774 2.1243 2.1346 2.1616 2.1834 2.1877 2.1989 2.2002 2.2112 2.3258 2.3296 2.4165 2.4321 2.4672 2.4707 2.6891 2.7857 2.9124 2.9209 3.0764 3.2962 3.3237 3.3463 3.6007 3.7251 3.9465 4.0002 4.1492 4.1712 4.4269 4.4687 4.5630 4.8322 5.0407 5.1346 5.2543 5.2933 5.3561 5.5210 5.6952 5.7905 5.9558 5.9763 6.0549 6.1821 6.3245 6.3980 6.5987 6.7603 6.9246 7.4060 7.7289 7.8154 7.9231 8.0027 8.1149 8.2382 8.3103 8.4750 8.5812 8.6321 8.6684 8.7237 8.7505 8.8495 8.9398 9.0308 9.1609 9.2017 9.2211 9.2903 9.3322 9.3832 9.4956 9.5767 9.6139 9.7270 9.7852 9.8546 10.0724 10.1094 10.3403 10.4149 10.4591 10.5765 10.6543 10.7569 10.7808 10.9507 -15.0762 -12.9272 -12.2082 -9.9854 -8.4533 -6.4494 -6.1124 -5.8188 -5.5118 -5.0933 -5.0080 -4.6965 -4.6916 -4.6742 -4.2337 -3.8831 -3.5691 -3.5085 -3.4754 -3.3676 -3.2978 -3.2909 -3.0865 -2.9383 -2.6796 -2.6245 -2.5694 -2.5579 -2.5448 -2.4848 -2.4676 -2.4394 -2.3366 -2.2718 -2.2612 -2.1416 -2.1099 -2.0990 -2.0703 -2.0310 -1.8086 -1.7833 -1.7610 -1.7525 -1.7389 -1.7007 -1.6579 -1.6356 -1.5966 -1.5710 -1.5175 -1.5162 -1.4986 -1.4933 -1.4611 -1.4209 -1.4154 -1.3976 -1.3323 -1.3123 -1.2968 -1.2561 -1.2485 -1.2305 -1.2128 -1.0695 -1.0182 -1.0011 -0.9979 -0.9810 -0.9526 -0.9511 -0.9495 -0.9396 -0.9333 -0.8483 -0.8335 -0.7816 -0.7576 -0.7401 -0.7132 -0.6753 -0.6142 -0.6033 -0.5563 -0.5503 -0.5302 -0.5142 -0.5077 -0.4970 -0.4578 -0.4483 -0.4421 -0.3992 -0.3892 -0.3796 -0.3450 -0.2493 -0.2409 -0.2067 -0.1925 -0.1853 -0.1775 -0.1635 -0.1609 -0.1329 -0.1091 -0.0838 -0.0687 -0.0141 -0.0015 0.0381 0.0487 0.0668 0.0707 0.0762 0.0887 0.1014 0.1068 0.1153 0.1206 0.1305 0.1530 0.1668 0.1910 0.2021 0.2110 0.2467 0.2509 0.2610 0.2667 0.2810 0.2914 0.3054 0.3077 0.3193 0.3233 0.3288 0.3432 0.3602 0.3652 0.3731 0.3771 0.3820 0.3899 0.3954 0.4044 0.4466 0.4618 0.4675 0.4734 0.4791 0.4904 0.5090 0.5266 0.5510 0.5573 0.5615 0.5707 0.5781 0.5845 0.5897 0.5949 0.6192 0.6300 0.6512 0.6986 0.7104 0.8017 0.8486 0.8663 0.8750 0.8951 0.9071 0.9175 0.9212 0.9342 0.9515 0.9605 0.9688 0.9822 0.9980 1.0064 1.0139 1.0742 1.0910 1.1224 1.1271 1.1481 1.1559 1.1993 1.2214 1.2321 1.2439 1.2654 1.2692 1.2740 1.2874 1.3003 1.3079 1.3113 1.3247 1.3410 1.3639 1.3691 1.3840 1.3929 1.4041 1.4203 1.4293 1.4412 1.4586 1.4625 1.4840 1.4961 1.5153 1.5251 1.5345 1.5512 1.5581 1.5634 1.5693 1.5894 1.5992 1.6020 1.6206 1.6835 1.7502 1.7757 1.7802 1.7882 1.7953 1.8052 1.8141 1.8307 1.8481 1.8623 1.8655 1.8755 1.8885 1.8985 1.9057 1.9138 1.9236 1.9312 1.9524 1.9581 1.9843 1.9951 2.0038 2.0184 2.0209 2.0329 2.0354 2.0374 2.0401 2.0469 2.0561 2.0700 2.0825 2.1232 2.1319 2.1627 2.1852 2.1882 2.1959 2.2003 2.2061 2.3251 2.3291 2.4095 2.4416 2.4674 2.4711 2.6936 2.7870 2.9162 2.9195 3.0748 3.2982 3.3188 3.3727 3.6215 3.7153 3.9356 3.9810 4.1169 4.1599 4.4302 4.4723 4.5584 4.9050 4.9668 5.1453 5.2494 5.2959 5.3820 5.5054 5.6317 5.7581 5.8466 6.0100 6.0749 6.2170 6.3268 6.4482 6.6100 6.8128 6.9406 7.4204 7.6360 7.7877 7.8588 7.9638 8.1629 8.3276 8.3899 8.4602 8.5398 8.6325 8.6963 8.7447 8.7754 8.9184 9.0017 9.0753 9.1261 9.1990 9.2240 9.3180 9.3870 9.4766 9.5216 9.5783 9.6226 9.7116 9.7731 9.8503 10.0484 10.1582 10.3261 10.3385 10.4856 10.5827 10.6411 10.7068 10.7465 10.9847 -15.0762 -12.9273 -12.2077 -9.9858 -8.4541 -6.4479 -6.1119 -5.8154 -5.5169 -5.0962 -5.0060 -4.7013 -4.6943 -4.6693 -4.2287 -3.9045 -3.5723 -3.4872 -3.4603 -3.3691 -3.2998 -3.2905 -3.0923 -2.9400 -2.6825 -2.6210 -2.5613 -2.5574 -2.5385 -2.4882 -2.4669 -2.4357 -2.3563 -2.2724 -2.2661 -2.1241 -2.1098 -2.0979 -2.0571 -2.0391 -1.8312 -1.7859 -1.7617 -1.7498 -1.7356 -1.7015 -1.6570 -1.6250 -1.6010 -1.5572 -1.5176 -1.5167 -1.4993 -1.4946 -1.4599 -1.4225 -1.4153 -1.4026 -1.3464 -1.3120 -1.2904 -1.2559 -1.2482 -1.2319 -1.2176 -1.0693 -1.0173 -1.0022 -0.9984 -0.9806 -0.9543 -0.9498 -0.9468 -0.9425 -0.9283 -0.8480 -0.8354 -0.7831 -0.7574 -0.7403 -0.7112 -0.6737 -0.6129 -0.6006 -0.5601 -0.5498 -0.5339 -0.5145 -0.5073 -0.4963 -0.4608 -0.4468 -0.4447 -0.3996 -0.3874 -0.3784 -0.3437 -0.2478 -0.2391 -0.2052 -0.1915 -0.1859 -0.1778 -0.1646 -0.1617 -0.1275 -0.1080 -0.0874 -0.0706 -0.0146 -0.0065 0.0371 0.0553 0.0672 0.0718 0.0753 0.0879 0.1007 0.1054 0.1113 0.1200 0.1325 0.1535 0.1674 0.1910 0.2022 0.2100 0.2469 0.2515 0.2625 0.2687 0.2809 0.2963 0.3046 0.3143 0.3175 0.3219 0.3331 0.3442 0.3574 0.3662 0.3732 0.3763 0.3806 0.3866 0.3957 0.4077 0.4476 0.4595 0.4662 0.4724 0.4795 0.4876 0.5079 0.5272 0.5531 0.5606 0.5634 0.5700 0.5780 0.5819 0.5898 0.5933 0.6184 0.6275 0.6488 0.6980 0.7104 0.8072 0.8516 0.8660 0.8754 0.8966 0.9028 0.9180 0.9221 0.9329 0.9507 0.9609 0.9675 0.9823 0.9973 1.0023 1.0181 1.0712 1.0883 1.1223 1.1281 1.1480 1.1546 1.1895 1.2203 1.2372 1.2447 1.2638 1.2696 1.2770 1.2863 1.3021 1.3061 1.3121 1.3267 1.3386 1.3600 1.3693 1.3834 1.3945 1.4012 1.4233 1.4300 1.4418 1.4596 1.4629 1.4871 1.4973 1.5131 1.5256 1.5322 1.5526 1.5588 1.5628 1.5689 1.5895 1.6008 1.6025 1.6209 1.6813 1.7515 1.7748 1.7798 1.7863 1.7959 1.8051 1.8133 1.8291 1.8511 1.8630 1.8652 1.8791 1.8872 1.8965 1.9064 1.9150 1.9246 1.9314 1.9524 1.9611 1.9844 1.9913 2.0022 2.0198 2.0224 2.0313 2.0348 2.0375 2.0408 2.0481 2.0554 2.0716 2.0813 2.1239 2.1315 2.1631 2.1848 2.1882 2.1983 2.2001 2.2118 2.3237 2.3299 2.4009 2.4338 2.4662 2.4731 2.6998 2.7869 2.9139 2.9229 3.0804 3.2875 3.3189 3.3890 3.6035 3.7028 3.9289 4.0029 4.1032 4.1869 4.4416 4.4739 4.5259 4.8567 4.9879 5.1583 5.2097 5.3006 5.3837 5.5668 5.6284 5.8048 5.8909 5.9916 6.1150 6.1711 6.3731 6.4023 6.5201 6.8268 6.9176 7.3987 7.7583 7.8151 7.8932 7.9664 8.1428 8.2922 8.3510 8.4134 8.5388 8.6096 8.6806 8.7248 8.8068 8.8780 8.9782 9.0693 9.1076 9.1917 9.2141 9.2719 9.3834 9.4477 9.5299 9.5597 9.6352 9.7350 9.7846 9.8560 9.9394 10.2279 10.3154 10.4154 10.5062 10.6398 10.6570 10.6799 10.8142 10.9376 -15.0761 -12.9273 -12.2082 -9.9854 -8.4539 -6.1408 -5.8881 -5.8298 -5.8111 -5.7235 -5.0654 -4.6822 -4.5032 -4.4851 -4.4663 -3.8582 -3.5697 -3.5454 -3.5383 -3.5221 -3.2397 -3.0289 -2.8205 -2.7866 -2.7287 -2.6982 -2.6931 -2.6672 -2.4984 -2.4095 -2.1622 -2.1596 -2.1572 -2.1544 -2.1427 -2.1394 -2.0042 -1.9939 -1.9623 -1.9497 -1.9428 -1.9406 -1.9363 -1.9237 -1.9226 -1.9053 -1.8723 -1.8581 -1.6456 -1.5325 -1.5309 -1.5270 -1.5131 -1.5119 -1.4404 -1.3942 -1.3909 -1.3645 -1.3135 -1.3084 -1.3057 -1.2963 -1.2954 -1.2618 -1.1271 -1.1189 -1.1097 -1.0549 -1.0537 -1.0514 -1.0316 -1.0281 -1.0066 -0.7887 -0.7837 -0.7819 -0.7800 -0.7730 -0.7725 -0.7688 -0.7587 -0.7446 -0.5860 -0.5809 -0.5782 -0.5760 -0.5725 -0.5629 -0.4974 -0.4952 -0.4923 -0.3875 -0.3795 -0.3749 -0.2825 -0.2804 -0.2791 -0.2465 -0.2356 -0.2322 -0.1534 -0.1505 -0.1464 -0.1396 -0.1375 -0.1324 -0.0846 -0.0778 -0.0699 -0.0345 -0.0331 -0.0296 -0.0247 -0.0207 0.0016 0.1323 0.1477 0.1573 0.1806 0.1831 0.2132 0.2272 0.2520 0.2539 0.2589 0.2652 0.2689 0.2742 0.2750 0.2807 0.2845 0.2904 0.3006 0.3752 0.3802 0.3814 0.4060 0.4258 0.4292 0.4306 0.4312 0.4347 0.4364 0.4441 0.4605 0.4681 0.4735 0.4751 0.5049 0.5077 0.5105 0.5226 0.5280 0.5401 0.5959 0.6035 0.6070 0.6106 0.6233 0.6472 0.6677 0.6786 0.7036 0.7393 0.7419 0.7469 0.7489 0.7547 0.7566 0.7598 0.7627 0.7750 0.7802 0.8036 0.8396 0.8768 0.8827 0.8861 0.9043 0.9113 0.9184 0.9250 0.9276 0.9298 0.9316 0.9343 0.9634 0.9660 0.9673 0.9822 0.9847 0.9904 1.0451 1.1662 1.1734 1.1747 1.2297 1.2368 1.3020 1.3260 1.3389 1.3728 1.3746 1.3754 1.3872 1.3886 1.3899 1.4030 1.4283 1.4291 1.4330 1.5148 1.5156 1.5281 1.5299 1.5320 1.5336 1.5538 1.5556 1.5760 1.5986 1.6024 1.6139 1.6158 1.6168 1.6219 1.6221 1.6242 1.6457 1.6733 1.6791 1.7340 1.7369 1.7417 1.7591 1.7907 1.7919 1.8037 1.8224 1.8238 1.8323 1.8828 1.8870 1.8882 1.8901 1.8919 1.8973 1.9005 1.9049 1.9081 1.9106 1.9153 2.0259 2.0271 2.0385 2.0467 2.0490 2.0508 2.0528 2.0586 2.0596 2.0930 2.0949 2.1014 2.1574 2.1727 2.1745 2.1785 2.1830 2.1856 2.2817 2.8850 2.9203 2.9835 3.1204 3.1476 3.4145 3.4220 3.4251 3.4281 3.4325 3.4387 3.5204 3.8634 3.9110 3.9164 3.9290 3.9345 3.9598 4.3547 4.4059 4.5448 4.7558 5.0433 5.0885 5.0994 5.1145 5.1330 5.1438 5.1674 5.6225 5.6821 6.4718 6.8881 6.9388 6.9690 6.9835 7.0286 7.1234 7.4075 7.4627 7.6244 7.7924 7.8789 8.1508 8.2438 8.3770 8.4028 8.5074 8.6612 8.7257 8.8918 8.9450 8.9896 9.0350 9.0693 9.2030 9.2436 9.3557 9.5045 9.5376 9.6065 9.6961 9.7440 9.8380 9.8644 9.9504 10.0420 10.1008 10.2317 10.2600 10.3081 10.3378 10.4026 10.5180 10.7114 10.8371 10.9561</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99997 0.99975 0.99957 0.99492 0.99338 0.98286 0.95307 0.92120 0.88231 0.80166 0.30826 0.28360 0.22193 0.17080 0.16186 0.14399 0.11645 0.10481 0.02521 0.02191 0.01293 0.01159 0.00905 0.00109 0.00016 0.00002 0.00001 0.00001 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99991 0.99949 0.99834 0.98687 0.89116 0.73943 0.68939 0.48944 0.27681 0.14817 0.07486 0.03883 0.01193 0.00322 0.00011 0.00002 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99993 0.99957 0.99819 0.98328 0.90486 0.73847 0.68731 0.50661 0.27564 0.14297 0.08014 0.03669 0.01224 0.00455 0.00015 0.00005 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99992 0.99958 0.99840 0.98624 0.87820 0.72724 0.69320 0.44020 0.29689 0.16572 0.07473 0.03240 0.01081 0.00444 0.00015 0.00003 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99996 0.99967 0.99410 0.99299 0.97993 0.37238 0.29929 0.27977 0.25083 0.22451 0.15658 0.12256 0.08584 0.06437 0.05066 0.03155 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="189"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.000838 0.005660 0.267191 0.004479 0.005843 0.190395 -0.011762 0.004706 0.213282 -0.003594 -0.002652 0.231345 0.005990 -0.006262 0.221516 0.004036 -0.000599 0.220390 -0.002128 -0.006443 0.234410 -0.007837 -0.013607 0.222985 0.019256 0.004727 0.224192 0.005646 0.002544 0.257010 -0.002749 0.010429 0.212162 -0.008233 -0.009097 0.195979 0.010234 0.006138 -0.138228 0.008382 0.008617 -0.138086 -0.014426 -0.009871 -0.160828 -0.006634 -0.014229 -0.142672 0.021476 0.041301 -0.100204 0.003464 0.014806 -0.204567 0.015800 0.001586 -0.195465 0.002626 0.007556 -0.149960 0.031695 -0.026955 -0.092591 -0.027943 0.019674 -0.099969 -0.008613 -0.024568 -0.182835 -0.003657 0.006752 -0.142972 0.011848 0.005162 -0.010061 -0.011738 -0.001209 -0.008004 -0.021386 -0.005159 -0.011004 -0.002645 -0.002129 -0.002161 0.005938 -0.010418 -0.008484 0.017166 0.010378 -0.003060 -0.009750 0.003287 -0.006732 0.001899 0.002134 -0.016767 0.004232 0.004321 -0.004206 0.010974 -0.000416 -0.011015 0.002245 0.000555 -0.000295 0.003387 -0.014307 -0.008025 0.003241 0.011819 0.002006 -0.007227 -0.005304 -0.002318 -0.036755 -0.021028 -0.044945 -0.009842 -0.026266 0.000454 0.019597 -0.033752 -0.021497 0.019343 -0.009324 -0.013847 -0.015355 -0.005768 -0.025980 -0.026816 0.025668 -0.044471 0.015313 0.026250 -0.002650 0.033470 0.018053 -0.043874 0.009529 0.006979 -0.031214 -0.004701 0.001693 -0.019350 0.039102 -0.011003 -0.048013 -0.003082 -0.018095 -0.042473 -0.025925 -0.015580 -0.055710 0.003800 -0.000496 -0.035054 0.017586 -0.013467 -0.038150 -0.012590 -0.002265 -0.048100 0.027973 -0.008910 -0.028251 0.009680 0.025818 -0.052345 -0.032715 0.026377 -0.028577 -0.018510 0.004722 -0.041668 -0.019427 -0.009062 -0.012734 0.029102 -0.021210 -0.048310 -0.006631 0.023273 -0.033243 -0.007772 -0.004525 -0.023807 -0.047225 0.017146 -0.068545 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</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">-329.72823549</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-329.66144246</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-329.69483898</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8759</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4406775E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.61789515514497</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155144968</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447379"
                        xFract="0.16666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894758"
                        xFract="0.33333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342137"
                        xFract="0.66666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789515"
                        xFract="0.83333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="-0.0000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894758"
                        xFract="0.16666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342137"
                        xFract="0.33333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.61789515"
                        xFract="0.66666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.77236894"
                        xFract="0.83333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631586"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631586"
                        xFract="0.0000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078965"
                        xFract="0.33333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526344"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526344"
                        xFract="0.5000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973722"
                        xFract="0.83333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078965"
                        xFract="0.16666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078965"
                        xFract="-0.0000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526344"
                        xFract="0.33333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973722"
                        xFract="0.66666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973722"
                        xFract="0.5000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.05421101"
                        xFract="0.83333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.33370905"
                        xFract="0.99949365"
                        y3="1.24738414"
                        yFract="0.16713538"
                        z3="4.03363848"
                        zFract="0.20168192"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18492227"
                        xFract="0.33376694"
                        y3="7.46263401"
                        yFract="0.9999086"
                        z3="4.03641598"
                        zFract="0.2018208"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87594585"
                        xFract="0.16664872"
                        y3="2.49378022"
                        yFract="0.33413836"
                        z3="4.03356473"
                        zFract="0.20167824"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02971421"
                        xFract="0.49992721"
                        y3="1.24949094"
                        yFract="0.16741766"
                        z3="4.03062364"
                        zFract="0.20153118"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18485711"
                        xFract="0.83329441"
                        y3="0.00625831"
                        yFract="0.00083854"
                        z3="4.03409422"
                        zFract="0.20170471"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17896491"
                        xFract="0.66543992"
                        y3="2.50155502"
                        yFract="0.3351801"
                        z3="4.05348188"
                        zFract="0.20267409"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.8750443"
                        xFract="0.00029223"
                        y3="4.97536076"
                        yFract="0.6666421"
                        z3="4.03285162"
                        zFract="0.20164258"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04394693"
                        xFract="0.33502706"
                        y3="3.73554664"
                        yFract="0.50052103"
                        z3="4.05704461"
                        zFract="0.20285223"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03182471"
                        xFract="0.16705071"
                        y3="6.22187148"
                        yFract="0.83366045"
                        z3="4.03236331"
                        zFract="0.20161817"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17518348"
                        xFract="0.49989501"
                        y3="4.96603339"
                        yFract="0.66539234"
                        z3="4.06178392"
                        zFract="0.2030892"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33283976"
                        xFract="0.83267993"
                        y3="3.7358455"
                        yFract="0.50056107"
                        z3="4.03219315"
                        zFract="0.20160966"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33287252"
                        xFract="0.66614681"
                        y3="6.22168088"
                        yFract="0.83363491"
                        z3="4.03619601"
                        zFract="0.2018098"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.62014491"
                        xFract="0.99975749"
                        y3="0.00751649"
                        yFract="0.00100712"
                        z3="6.03874584"
                        zFract="0.30193729"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15617342"
                        xFract="0.16658733"
                        y3="1.24801409"
                        yFract="0.16721978"
                        z3="6.03624157"
                        zFract="0.30181208"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29168488"
                        xFract="0.33187439"
                        y3="2.47964923"
                        yFract="0.33224497"
                        z3="6.01853775"
                        zFract="0.30092689"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.31056596"
                        xFract="0.49990455"
                        y3="0.00422787"
                        yFract="0.00056649"
                        z3="6.03735718"
                        zFract="0.30186786"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46447119"
                        xFract="0.66801784"
                        y3="1.22553583"
                        yFract="0.16420795"
                        z3="6.017393"
                        zFract="0.30086965"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64527675"
                        xFract="0.83676548"
                        y3="2.48396796"
                        yFract="0.33282363"
                        z3="6.02055621"
                        zFract="0.30102781"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16021966"
                        xFract="0.00029254"
                        y3="3.73724355"
                        yFract="0.50074839"
                        z3="6.03490224"
                        zFract="0.30174511"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29383722"
                        xFract="0.16340166"
                        y3="4.99810768"
                        yFract="0.66968993"
                        z3="6.0130695"
                        zFract="0.30065348"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46106647"
                        xFract="0.33131959"
                        y3="6.24540967"
                        yFract="0.8368143"
                        z3="6.02977427"
                        zFract="0.30148871"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46604104"
                        xFract="0.50014667"
                        y3="3.73400619"
                        yFract="0.50031462"
                        z3="6.17007493"
                        zFract="0.30850375"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64218582"
                        xFract="0.66841603"
                        y3="4.99150464"
                        yFract="0.6688052"
                        z3="6.02675691"
                        zFract="0.30133785"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77475812"
                        xFract="0.83318513"
                        y3="6.22578039"
                        yFract="0.8341842"
                        z3="6.03602943"
                        zFract="0.30180147"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.14526114"
                        xFract="0.09178888"
                        y3="5.80970411"
                        yFract="0.77843468"
                        z3="10.06312285"
                        zFract="0.50315614"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.36111375"
                        xFract="0.20884697"
                        y3="6.16833943"
                        yFract="0.82648776"
                        z3="8.81202146"
                        zFract="0.44060107"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.88192522"
                        xFract="0.30865757"
                        y3="5.58057526"
                        yFract="0.74773401"
                        z3="10.42520148"
                        zFract="0.52126007"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.2281181"
                        xFract="0.2238891"
                        y3="3.98140506"
                        yFract="0.53346327"
                        z3="8.36033725"
                        zFract="0.41801686"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.81627531"
                        xFract="0.20803985"
                        y3="3.50464846"
                        yFract="0.46958328"
                        z3="10.84228588"
                        zFract="0.54211429"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.49627916"
                        xFract="0.43814802"
                        y3="2.97976032"
                        yFract="0.3992542"
                        z3="10.97442975"
                        zFract="0.54872149"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.3958431"
                        xFract="0.27582783"
                        y3="1.76459214"
                        yFract="0.2364354"
                        z3="9.04353528"
                        zFract="0.45217676"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.88804587"
                        xFract="0.38151079"
                        y3="1.03962168"
                        yFract="0.13929755"
                        z3="10.59966291"
                        zFract="0.52998315"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.03604019"
                        xFract="0.50813571"
                        y3="1.13792256"
                        yFract="0.15246876"
                        z3="9.25369497"
                        zFract="0.46268475"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.53580551"
                        xFract="0.60632516"
                        y3="2.26995459"
                        yFract="0.30414826"
                        z3="8.54811937"
                        zFract="0.42740597"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.11127961"
                        xFract="0.2253876"
                        y3="5.4887181"
                        yFract="0.73542618"
                        z3="9.64435429"
                        zFract="0.48221771"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.98755629"
                        xFract="0.30746177"
                        y3="4.04933209"
                        yFract="0.54256473"
                        z3="9.16264314"
                        zFract="0.45813216"/>
                  <atom elementType="C"
                        id="a61"
                        x3="4.64786947"
                        xFract="0.33462674"
                        y3="3.05549585"
                        yFract="0.40940191"
                        z3="10.27167678"
                        zFract="0.51358384"/>
                  <atom elementType="C"
                        id="a62"
                        x3="4.2223"
                        xFract="0.3776997"
                        y3="1.67545357"
                        yFract="0.22449184"
                        z3="9.76701452"
                        zFract="0.48835073"/>
                  <atom elementType="S"
                        id="a63"
                        x3="6.61192482"
                        xFract="0.52527476"
                        y3="3.61160653"
                        yFract="0.48391445"
                        z3="8.34440594"
                        zFract="0.4172203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ni48S">
                  <atomArray count="4 10 48 1" elementType="C H Ni S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2897.3910000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
