<?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">2022-04-01T17:05:48.000</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="0.71987127"
                        xFract="0.00051892"
                        y3="1.23910788"
                        yFract="0.16602645"
                        z3="4.0278118"
                        zFract="0.20139059"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18577722"
                        xFract="0.33414958"
                        y3="7.45840333"
                        yFract="0.99934174"
                        z3="4.035125"
                        zFract="0.20175625"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87530763"
                        xFract="0.16686203"
                        y3="2.48949075"
                        yFract="0.33356362"
                        z3="4.0344458"
                        zFract="0.20172229"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03048908"
                        xFract="0.50027221"
                        y3="1.24568336"
                        yFract="0.16690749"
                        z3="4.0307616"
                        zFract="0.20153808"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49650611"
                        xFract="0.83409392"
                        y3="7.46231948"
                        yFract="0.99986646"
                        z3="4.0321668"
                        zFract="0.20160834"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17662014"
                        xFract="0.6652799"
                        y3="2.49988229"
                        yFract="0.33495597"
                        z3="4.0592176"
                        zFract="0.20296088"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87665"
                        xFract="0.00074924"
                        y3="4.97132032"
                        yFract="0.66610073"
                        z3="4.034047"
                        zFract="0.20170235"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04449001"
                        xFract="0.33543501"
                        y3="3.73039796"
                        yFract="0.49983116"
                        z3="4.0654382"
                        zFract="0.20327191"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03309617"
                        xFract="0.16767624"
                        y3="6.2147367"
                        yFract="0.83270447"
                        z3="4.0338402"
                        zFract="0.20169201"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.1738036"
                        xFract="0.50026987"
                        y3="4.95804794"
                        yFract="0.66432238"
                        z3="4.0693668"
                        zFract="0.20346834"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33686913"
                        xFract="0.83334111"
                        y3="3.73295541"
                        yFract="0.50017383"
                        z3="4.0264008"
                        zFract="0.20132004"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33821361"
                        xFract="0.66676166"
                        y3="6.22175431"
                        yFract="0.83364475"
                        z3="4.0280732"
                        zFract="0.20140366"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00657416"
                        xFract="0.00069094"
                        y3="0.00107337"
                        yFract="0.00014382"
                        z3="6.035536"
                        zFract="0.3017768"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15880126"
                        xFract="0.16754722"
                        y3="1.23823773"
                        yFract="0.16590986"
                        z3="6.0369414"
                        zFract="0.30184707"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.28968464"
                        xFract="0.33237165"
                        y3="2.46876236"
                        yFract="0.33078625"
                        z3="6.0192586"
                        zFract="0.30096293"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62211525"
                        xFract="0.50092939"
                        y3="7.45675289"
                        yFract="0.9991206"
                        z3="6.0350478"
                        zFract="0.30175239"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46825264"
                        xFract="0.66926506"
                        y3="1.21346878"
                        yFract="0.1625911"
                        z3="6.0123914"
                        zFract="0.30061957"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.65021106"
                        xFract="0.8378377"
                        y3="2.4765098"
                        yFract="0.33182432"
                        z3="6.003885"
                        zFract="0.30019425"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.15904722"
                        xFract="0.00053152"
                        y3="3.73164568"
                        yFract="0.49999834"
                        z3="6.0378698"
                        zFract="0.30189349"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29654276"
                        xFract="0.16422441"
                        y3="4.99051299"
                        yFract="0.66867233"
                        z3="6.0223528"
                        zFract="0.30111764"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46631909"
                        xFract="0.33266847"
                        y3="6.23437329"
                        yFract="0.83533555"
                        z3="6.0311484"
                        zFract="0.30155742"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.48905094"
                        xFract="0.50279035"
                        y3="3.73439927"
                        yFract="0.50036729"
                        z3="6.1978394"
                        zFract="0.30989197"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64543635"
                        xFract="0.66920178"
                        y3="4.98540614"
                        yFract="0.66798807"
                        z3="6.0117338"
                        zFract="0.30058669"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77582834"
                        xFract="0.83395847"
                        y3="6.21609077"
                        yFract="0.8328859"
                        z3="6.0390212"
                        zFract="0.30195106"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.74047041"
                        xFract="0.76190647"
                        y3="3.76624113"
                        yFract="0.50463374"
                        z3="8.1706772"
                        zFract="0.40853386"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.92312338"
                        xFract="0.82562505"
                        y3="3.13150154"
                        yFract="0.41958581"
                        z3="9.8015054"
                        zFract="0.49007527"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.86157372"
                        xFract="0.59500092"
                        y3="3.00323438"
                        yFract="0.40239946"
                        z3="11.2196678"
                        zFract="0.56098339"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.88208832"
                        xFract="0.69975683"
                        y3="1.47511376"
                        yFract="0.19764857"
                        z3="10.3369058"
                        zFract="0.51684529"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.49613515"
                        xFract="0.29136882"
                        y3="3.4383793"
                        yFract="0.46070396"
                        z3="10.365539"
                        zFract="0.51827695"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.59938034"
                        xFract="0.406357"
                        y3="1.90081892"
                        yFract="0.25468825"
                        z3="11.2689886"
                        zFract="0.56344943"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.54744593"
                        xFract="0.40029807"
                        y3="1.90130531"
                        yFract="0.25475342"
                        z3="9.482112"
                        zFract="0.4741056"/>
                  <atom elementType="C"
                        id="a56"
                        x3="7.00103174"
                        xFract="0.60005152"
                        y3="3.16939429"
                        yFract="0.42466301"
                        z3="9.0876274"
                        zFract="0.45438137"/>
                  <atom elementType="C"
                        id="a57"
                        x3="6.45597068"
                        xFract="0.58199127"
                        y3="2.49489956"
                        yFract="0.33428834"
                        z3="10.329625"
                        zFract="0.51648125"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.93154789"
                        xFract="0.4094578"
                        y3="2.42986549"
                        yFract="0.32557451"
                        z3="10.3651552"
                        zFract="0.51825776"/>
                  <atom elementType="N"
                        id="a59"
                        x3="8.31364088"
                        xFract="0.7349165"
                        y3="3.42982007"
                        yFract="0.45955712"
                        z3="9.0481574"
                        zFract="0.45240787"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.2221119"
                        xFract="0.49205236"
                        y3="3.43232931"
                        yFract="0.45989333"
                        z3="8.1310482"
                        zFract="0.40655241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" 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 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" 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 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" 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 a60" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H7NNi48O">
                  <atomArray count="3 7 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2883.3214000000025</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">510.0000</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="5">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 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="1680">-21.0754 -17.6452 -14.1298 -11.0740 -9.2779 -8.0249 -7.4385 -6.7139 -6.3905 -5.7111 -5.2688 -4.6387 -4.1863 -4.1852 -4.1813 -4.1645 -4.1612 -4.1373 -4.0375 -3.6790 -3.6188 -3.2506 -3.1334 -3.1312 -3.1276 -3.1267 -3.1054 -3.0680 -3.0125 -2.7829 -2.7813 -2.7780 -2.6691 -2.6623 -2.6599 -2.2830 -2.2729 -2.2721 -2.1739 -2.1418 -2.1328 -2.1225 -2.1043 -2.0965 -2.0954 -2.0883 -2.0708 -2.0244 -2.0240 -2.0172 -1.9485 -1.8428 -1.8096 -1.8066 -1.7733 -1.7675 -1.7410 -1.7295 -1.7238 -1.7218 -1.7190 -1.6962 -1.6947 -1.6930 -1.6289 -1.6258 -1.6172 -1.6061 -1.5951 -1.4908 -1.4905 -1.4888 -1.4816 -1.4780 -1.4760 -1.4715 -1.4694 -1.4676 -1.4035 -1.2792 -1.2685 -1.2648 -1.2614 -1.2589 -1.2581 -1.2580 -1.2499 -1.1428 -1.1370 -1.1327 -1.1298 -1.0942 -1.0871 -0.8796 -0.8598 -0.8514 -0.8506 -0.8488 -0.8466 -0.8448 -0.8414 -0.8388 -0.7981 -0.7939 -0.7916 -0.7724 -0.7693 -0.7676 -0.7637 -0.7584 -0.7101 -0.6754 -0.6558 -0.6553 -0.6518 -0.6511 -0.6486 -0.6484 -0.6424 -0.6363 -0.6346 -0.6250 -0.6118 -0.5723 -0.5716 -0.5246 -0.5239 -0.5163 -0.5142 -0.5118 -0.5021 -0.5013 -0.4996 -0.4734 -0.4556 -0.4532 -0.4361 -0.4150 -0.2959 -0.2950 -0.2864 -0.2819 -0.2803 -0.2469 -0.2413 -0.2323 -0.2295 -0.2143 -0.1653 -0.1645 -0.1583 -0.1514 -0.1466 -0.1438 -0.1358 -0.1355 -0.1068 -0.1027 -0.0253 -0.0227 -0.0162 -0.0048 0.0087 0.0254 0.1673 0.1679 0.1724 0.1746 0.1832 0.1847 0.1860 0.1908 0.1979 0.2049 0.2088 0.2141 0.2454 0.2468 0.2501 0.2551 0.2659 0.3565 0.3693 0.3765 0.5073 0.5089 0.5130 0.5164 0.5171 0.5199 0.5239 0.5271 0.5489 0.5584 0.6166 0.6168 0.6889 0.6901 0.7851 0.7919 0.8029 0.8159 0.8169 0.8241 0.8315 0.8366 0.8451 0.8472 0.8526 0.8535 0.8600 0.8642 0.8657 0.8707 0.8749 0.8826 0.8955 0.9080 0.9362 0.9411 0.9448 0.9547 0.9612 0.9780 1.0335 1.0352 1.0416 1.0447 1.0643 1.0660 1.0697 1.0721 1.0789 1.0802 1.0832 1.0875 1.0881 1.0897 1.0907 1.0964 1.1114 1.1209 1.1234 1.1315 1.1399 1.1455 1.1478 1.1706 1.1715 1.1739 1.1757 1.1812 1.1822 1.1957 1.1968 1.2017 1.2195 1.2199 1.2243 1.2524 1.2540 1.2842 1.2868 1.2874 1.3912 1.3925 1.4055 1.4254 1.5220 1.5253 1.5264 2.1078 2.1821 2.1971 2.2060 2.2143 2.2258 2.4483 2.4999 2.5075 2.5943 3.6823 3.7041 3.7215 4.0650 4.2387 4.3037 4.3237 4.3311 4.3440 4.3599 4.3602 4.3690 4.4670 4.4792 4.4867 4.5542 4.8329 5.6509 5.9651 6.1316 6.2815 6.3483 6.4343 6.5002 6.5664 6.6548 6.6562 6.6866 6.7802 6.8781 6.8980 6.9546 6.9563 7.0022 7.1251 7.2671 7.3618 7.6518 7.6719 7.7672 7.7950 7.8006 7.8471 7.8693 7.9266 7.9841 8.0236 8.2007 8.3552 8.4026 8.4333 8.4618 8.6954 8.7714 8.7855 -21.0755 -17.6452 -14.1300 -11.0722 -9.2812 -8.0233 -7.4378 -6.4189 -6.3740 -5.7033 -5.4825 -4.9982 -4.6941 -4.6822 -4.6213 -4.1817 -4.0410 -3.6372 -3.5403 -3.5152 -3.3994 -3.3913 -3.3757 -3.2269 -2.8803 -2.8787 -2.8227 -2.8038 -2.7147 -2.7081 -2.6917 -2.6369 -2.6331 -2.5894 -2.5079 -2.3590 -2.3423 -2.3094 -2.2487 -2.2171 -2.1981 -2.1625 -2.1585 -2.1539 -2.1434 -2.1337 -2.1258 -2.1157 -2.0773 -2.0377 -2.0014 -1.9836 -1.9590 -1.9481 -1.9245 -1.9038 -1.8968 -1.8818 -1.8564 -1.8533 -1.8499 -1.8362 -1.7942 -1.6628 -1.6136 -1.5852 -1.5726 -1.5608 -1.5418 -1.5368 -1.5338 -1.5264 -1.5239 -1.4996 -1.4828 -1.4773 -1.3444 -1.3359 -1.3059 -1.2909 -1.2868 -1.2490 -1.2459 -1.2083 -1.1734 -1.1596 -1.1109 -1.1092 -1.0965 -1.0854 -1.0582 -1.0537 -0.9721 -0.9436 -0.9001 -0.8871 -0.8807 -0.8614 -0.8586 -0.8465 -0.8359 -0.8294 -0.8082 -0.8028 -0.7895 -0.7789 -0.6983 -0.6736 -0.6562 -0.6220 -0.6110 -0.6043 -0.5785 -0.5737 -0.5628 -0.5558 -0.5452 -0.5341 -0.5265 -0.5154 -0.5017 -0.4959 -0.4882 -0.4702 -0.4519 -0.4241 -0.4201 -0.4087 -0.4037 -0.3929 -0.3864 -0.3798 -0.3766 -0.3584 -0.3560 -0.3487 -0.3402 -0.3307 -0.3229 -0.3193 -0.3091 -0.2616 -0.2321 -0.2212 -0.2161 -0.2044 -0.1948 -0.1853 -0.1836 -0.1804 -0.1723 -0.1648 -0.1396 -0.1304 -0.1249 -0.0977 -0.0934 -0.0550 -0.0488 -0.0452 -0.0414 -0.0380 -0.0283 -0.0135 0.0133 0.0276 0.0859 0.1346 0.1728 0.1867 0.1944 0.2087 0.2249 0.2479 0.2514 0.2626 0.2696 0.2766 0.2856 0.2967 0.3073 0.3108 0.3239 0.3363 0.3505 0.4136 0.4408 0.4551 0.4731 0.4813 0.4894 0.5196 0.5488 0.5547 0.5581 0.5777 0.5970 0.6091 0.6420 0.6500 0.6550 0.6609 0.6733 0.6797 0.6842 0.6921 0.7052 0.7140 0.7246 0.7354 0.7511 0.7643 0.7762 0.7955 0.7984 0.8018 0.8230 0.8258 0.8302 0.8343 0.8599 0.8663 0.8732 0.8929 0.8960 0.9276 0.9592 1.0081 1.0180 1.0253 1.0418 1.0484 1.0558 1.0584 1.0698 1.0770 1.0799 1.0862 1.0924 1.0982 1.1038 1.1214 1.1257 1.1399 1.1533 1.1620 1.1635 1.1687 1.1757 1.1831 1.1883 1.1987 1.2046 1.2088 1.2185 1.2236 1.2288 1.2338 1.2510 1.2584 1.2672 1.3042 1.3295 1.3320 1.4614 1.4661 1.4793 1.6528 1.6612 1.7922 1.8317 1.8756 1.8853 2.0892 2.1161 2.4545 2.4727 2.5156 2.8783 2.9175 2.9860 3.1712 3.4102 3.7262 3.7669 3.7990 3.8251 3.9906 4.0165 4.2138 4.3506 4.5322 4.6334 4.8295 4.8752 4.9842 5.1719 5.1959 5.2863 5.3720 5.4962 5.6614 5.7640 5.8463 5.9521 6.0114 6.0890 6.1612 6.2452 6.3581 6.5802 6.6721 6.7348 7.0757 7.3068 7.4998 7.6321 7.7618 7.8582 8.0095 8.0948 8.1490 8.1895 8.2327 8.2814 8.3530 8.4212 8.4773 8.5284 8.6768 8.7832 8.8347 8.8663 8.9797 9.0458 9.2076 -21.0755 -17.6452 -14.1298 -11.0740 -9.2779 -8.0248 -7.4369 -6.4214 -6.3735 -5.7071 -5.4796 -4.9969 -4.6950 -4.6796 -4.6226 -4.1816 -4.0402 -3.6357 -3.5376 -3.5173 -3.3991 -3.3908 -3.3785 -3.2268 -2.8812 -2.8788 -2.8228 -2.8029 -2.7132 -2.7074 -2.6875 -2.6380 -2.6317 -2.5872 -2.5092 -2.3620 -2.3366 -2.3173 -2.2466 -2.2122 -2.1994 -2.1673 -2.1579 -2.1551 -2.1417 -2.1336 -2.1249 -2.1160 -2.0789 -2.0409 -2.0012 -1.9792 -1.9553 -1.9494 -1.9449 -1.9048 -1.8950 -1.8801 -1.8570 -1.8538 -1.8462 -1.8368 -1.7978 -1.6604 -1.6142 -1.5863 -1.5699 -1.5614 -1.5399 -1.5367 -1.5329 -1.5308 -1.5165 -1.5089 -1.4774 -1.4689 -1.3515 -1.3326 -1.3065 -1.2913 -1.2874 -1.2479 -1.2452 -1.2079 -1.1761 -1.1553 -1.1114 -1.1094 -1.0970 -1.0811 -1.0595 -1.0561 -0.9754 -0.9433 -0.9007 -0.8869 -0.8770 -0.8617 -0.8577 -0.8398 -0.8330 -0.8302 -0.8068 -0.8032 -0.7863 -0.7800 -0.7053 -0.6740 -0.6544 -0.6331 -0.6116 -0.5919 -0.5816 -0.5740 -0.5667 -0.5524 -0.5461 -0.5394 -0.5213 -0.5127 -0.5029 -0.4985 -0.4870 -0.4722 -0.4535 -0.4231 -0.4195 -0.4057 -0.4038 -0.3934 -0.3877 -0.3782 -0.3705 -0.3589 -0.3560 -0.3498 -0.3424 -0.3320 -0.3244 -0.3205 -0.3066 -0.2642 -0.2326 -0.2204 -0.2129 -0.2071 -0.1941 -0.1887 -0.1857 -0.1785 -0.1726 -0.1674 -0.1414 -0.1305 -0.1258 -0.0994 -0.0923 -0.0580 -0.0484 -0.0450 -0.0408 -0.0370 -0.0282 -0.0135 0.0113 0.0309 0.0872 0.1353 0.1754 0.1898 0.1948 0.2105 0.2261 0.2465 0.2511 0.2646 0.2687 0.2769 0.2849 0.2960 0.3037 0.3128 0.3227 0.3369 0.3514 0.4074 0.4389 0.4547 0.4732 0.4813 0.4925 0.5277 0.5467 0.5539 0.5601 0.5718 0.5929 0.6079 0.6415 0.6506 0.6561 0.6583 0.6769 0.6827 0.6881 0.6932 0.6973 0.7129 0.7270 0.7351 0.7482 0.7665 0.7747 0.7961 0.7989 0.8026 0.8228 0.8296 0.8348 0.8361 0.8595 0.8659 0.8728 0.8892 0.9025 0.9223 0.9553 1.0073 1.0162 1.0251 1.0421 1.0474 1.0550 1.0608 1.0689 1.0755 1.0786 1.0869 1.0920 1.0981 1.1010 1.1205 1.1247 1.1445 1.1547 1.1621 1.1625 1.1693 1.1762 1.1841 1.1902 1.1986 1.2037 1.2103 1.2186 1.2229 1.2294 1.2349 1.2502 1.2554 1.2648 1.3049 1.3311 1.3321 1.4609 1.4661 1.4843 1.6557 1.6614 1.7944 1.8282 1.8732 1.8838 2.0945 2.1150 2.4560 2.4720 2.5099 2.8912 2.9128 2.9903 3.1679 3.4077 3.7321 3.7695 3.7931 3.7988 3.9902 4.0144 4.2473 4.3003 4.5341 4.7055 4.8564 4.8785 4.9778 5.1823 5.2289 5.3459 5.4798 5.5038 5.6149 5.6347 5.8389 5.8938 5.9486 6.0854 6.1524 6.2397 6.2879 6.3659 6.6776 6.9333 7.2842 7.3784 7.4988 7.5544 7.6543 7.8079 7.9440 8.0568 8.1063 8.1701 8.2867 8.2981 8.3371 8.4468 8.4846 8.5387 8.7041 8.7420 8.7968 8.9338 8.9814 9.0423 9.1636 -21.0755 -17.6452 -14.1300 -11.0722 -9.2812 -8.0234 -7.4379 -6.4188 -6.3740 -5.7012 -5.4849 -4.9985 -4.7072 -4.6710 -4.6160 -4.1886 -4.0376 -3.6378 -3.5352 -3.5158 -3.3989 -3.3909 -3.3777 -3.2266 -2.8813 -2.8795 -2.8229 -2.8046 -2.7211 -2.7092 -2.6904 -2.6382 -2.6319 -2.5879 -2.5080 -2.3513 -2.3271 -2.3117 -2.2532 -2.2215 -2.2033 -2.1602 -2.1578 -2.1545 -2.1436 -2.1376 -2.1238 -2.1188 -2.0770 -2.0355 -2.0011 -1.9700 -1.9631 -1.9499 -1.9259 -1.9057 -1.8999 -1.8862 -1.8566 -1.8516 -1.8511 -1.8304 -1.8005 -1.6627 -1.6119 -1.5859 -1.5716 -1.5596 -1.5413 -1.5385 -1.5346 -1.5292 -1.5180 -1.5027 -1.4832 -1.4759 -1.3485 -1.3341 -1.3045 -1.2893 -1.2887 -1.2481 -1.2445 -1.2062 -1.1758 -1.1600 -1.1112 -1.1096 -1.0948 -1.0859 -1.0590 -1.0551 -0.9714 -0.9435 -0.8994 -0.8860 -0.8830 -0.8616 -0.8587 -0.8421 -0.8370 -0.8286 -0.8096 -0.8041 -0.7875 -0.7771 -0.7000 -0.6760 -0.6552 -0.6308 -0.6142 -0.5977 -0.5788 -0.5725 -0.5658 -0.5539 -0.5438 -0.5352 -0.5252 -0.5110 -0.5010 -0.4971 -0.4878 -0.4714 -0.4521 -0.4231 -0.4187 -0.4075 -0.4032 -0.3938 -0.3848 -0.3791 -0.3746 -0.3588 -0.3555 -0.3475 -0.3394 -0.3316 -0.3256 -0.3217 -0.3097 -0.2641 -0.2312 -0.2203 -0.2186 -0.2046 -0.1967 -0.1875 -0.1847 -0.1801 -0.1749 -0.1640 -0.1406 -0.1305 -0.1239 -0.0967 -0.0910 -0.0568 -0.0470 -0.0448 -0.0420 -0.0366 -0.0288 -0.0144 0.0127 0.0257 0.0862 0.1376 0.1742 0.1875 0.1946 0.2103 0.2266 0.2467 0.2499 0.2643 0.2663 0.2765 0.2864 0.2960 0.3041 0.3086 0.3252 0.3355 0.3539 0.4115 0.4399 0.4603 0.4757 0.4798 0.4902 0.5266 0.5467 0.5550 0.5579 0.5687 0.5968 0.6134 0.6415 0.6517 0.6540 0.6577 0.6705 0.6819 0.6833 0.6933 0.6987 0.7140 0.7240 0.7354 0.7505 0.7651 0.7747 0.7958 0.7999 0.8045 0.8233 0.8290 0.8313 0.8349 0.8602 0.8653 0.8749 0.8922 0.8996 0.9247 0.9543 1.0085 1.0166 1.0275 1.0424 1.0473 1.0555 1.0597 1.0707 1.0765 1.0800 1.0862 1.0917 1.0993 1.1013 1.1216 1.1255 1.1430 1.1537 1.1625 1.1641 1.1682 1.1731 1.1829 1.1904 1.1993 1.2043 1.2094 1.2171 1.2225 1.2289 1.2341 1.2521 1.2569 1.2669 1.3042 1.3302 1.3317 1.4613 1.4662 1.4816 1.6548 1.6592 1.7909 1.8283 1.8748 1.8861 2.0888 2.1184 2.4601 2.4730 2.5185 2.8881 2.9137 2.9869 3.1678 3.4055 3.7254 3.7577 3.7918 3.8319 4.0082 4.0253 4.1756 4.3482 4.5303 4.6280 4.8322 4.8832 4.9866 5.1729 5.2270 5.2742 5.3614 5.4951 5.7040 5.7425 5.8605 5.9654 5.9861 6.0849 6.1764 6.2469 6.3278 6.5276 6.6679 6.8160 7.1641 7.3368 7.5433 7.5865 7.7213 7.8408 7.9933 8.0835 8.1090 8.1757 8.2573 8.2951 8.3913 8.4258 8.5052 8.5429 8.6113 8.7163 8.8139 8.9002 8.9804 9.0194 9.2507 -21.0755 -17.6453 -14.1301 -11.0722 -9.2812 -8.0233 -7.4372 -6.3941 -5.8354 -5.8017 -5.7997 -5.6153 -4.6583 -4.4750 -4.4573 -4.3868 -4.0393 -3.6395 -3.6315 -3.6294 -3.6193 -3.2430 -2.9477 -2.9328 -2.9125 -2.9063 -2.9015 -2.8525 -2.5055 -2.5038 -2.5020 -2.4979 -2.4851 -2.4819 -2.4317 -2.4272 -2.4134 -2.3489 -2.3470 -2.3413 -2.3376 -2.3252 -2.3211 -2.2709 -2.2493 -2.2447 -2.0876 -2.0226 -2.0211 -2.0036 -1.9660 -1.9642 -1.9617 -1.9560 -1.9504 -1.9469 -1.9458 -1.9392 -1.9362 -1.9313 -1.9247 -1.8613 -1.8315 -1.7194 -1.6990 -1.6885 -1.5834 -1.5823 -1.5789 -1.5710 -1.5464 -1.5390 -1.4100 -1.4040 -1.4009 -1.3962 -1.3880 -1.3858 -1.3634 -1.3490 -1.3321 -1.1647 -1.1605 -1.1567 -1.1020 -1.1012 -1.0944 -1.0896 -1.0833 -1.0769 -0.9958 -0.9935 -0.9889 -0.8987 -0.8933 -0.8902 -0.8546 -0.8443 -0.8426 -0.8066 -0.8037 -0.8028 -0.7944 -0.7925 -0.7814 -0.7314 -0.7297 -0.7233 -0.6771 -0.6709 -0.6648 -0.6588 -0.6553 -0.6482 -0.5471 -0.5365 -0.5315 -0.4538 -0.4509 -0.4460 -0.4312 -0.4265 -0.4239 -0.4193 -0.4178 -0.4065 -0.3804 -0.3696 -0.3655 -0.3617 -0.3598 -0.3564 -0.3540 -0.3512 -0.3478 -0.3427 -0.3141 -0.3086 -0.2086 -0.2064 -0.2057 -0.2016 -0.1971 -0.1951 -0.1852 -0.1840 -0.1813 -0.1715 -0.1698 -0.1668 -0.1319 -0.1237 -0.1181 -0.0275 -0.0084 -0.0053 -0.0023 0.0081 0.0279 0.0359 0.0500 0.0582 0.1151 0.1243 0.1317 0.1404 0.1416 0.1432 0.1454 0.1504 0.1519 0.1533 0.1570 0.1596 0.2010 0.2095 0.2157 0.2301 0.2447 0.2594 0.3044 0.3085 0.3179 0.3232 0.3256 0.3265 0.3414 0.3433 0.3567 0.4173 0.4261 0.4325 0.4378 0.4477 0.4570 0.5390 0.5447 0.5792 0.6456 0.6478 0.6520 0.6761 0.6815 0.6824 0.6914 0.6980 0.7033 0.7189 0.7217 0.7262 0.7396 0.7420 0.7453 0.7469 0.7481 0.7530 0.7621 0.7637 0.8242 0.8468 0.8474 0.8539 0.8706 0.8716 0.8797 0.8817 0.8838 0.8938 0.9439 0.9478 0.9511 0.9948 1.0018 1.0077 1.0368 1.0413 1.0470 1.0530 1.0565 1.0633 1.0762 1.0787 1.0814 1.0882 1.0903 1.0992 1.1181 1.1194 1.1251 1.2035 1.2050 1.2101 1.2121 1.2134 1.2144 1.2230 1.2262 1.2512 1.2536 1.2598 1.2690 1.2705 1.2771 1.3016 1.3055 1.3067 1.3080 1.3095 1.3112 1.4259 2.4672 2.4856 2.5068 2.6647 2.6793 2.8736 2.8786 2.8817 2.8894 2.8915 2.8943 3.0031 3.4766 3.4910 3.4959 3.5103 3.5192 3.5336 4.0315 4.0568 4.2324 4.2530 4.7963 4.8444 4.8488 4.8578 4.8681 4.8810 4.8992 4.9301 4.9703 5.1388 5.3491 5.4709 6.3182 6.5493 6.7014 6.7417 6.7723 6.7884 6.8053 6.8315 6.8826 7.0480 7.2283 7.3450 7.4444 7.5616 7.7186 7.8914 8.0241 8.1557 8.3401 8.3938 8.5144 8.5843 8.6407 8.6567 8.6700 8.7002 8.7472 8.8266 8.9232 8.9835 9.2762 9.2983</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99399 0.67027 0.49261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99627 0.71065 0.52134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99620 0.68419 0.47896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="1680">-21.0481 -17.6406 -14.1239 -11.0683 -9.2687 -8.0211 -7.3968 -6.7346 -6.3769 -5.6940 -5.2699 -4.6235 -4.1668 -4.1653 -4.1606 -4.1446 -4.1418 -4.1167 -4.0225 -3.6271 -3.5494 -3.2224 -3.0413 -3.0401 -3.0355 -3.0347 -3.0148 -2.9647 -2.6385 -2.3172 -2.3139 -2.3116 -2.2663 -2.2591 -2.2579 -2.0015 -1.9039 -1.8255 -1.8232 -1.8173 -1.8046 -1.7516 -1.7365 -1.6645 -1.6494 -1.6281 -1.6208 -1.6200 -1.5942 -1.4991 -1.4989 -1.4862 -1.2749 -1.2564 -1.2213 -1.2178 -1.1964 -1.1908 -1.1636 -1.1615 -1.1444 -1.1427 -1.1385 -1.1159 -1.1085 -1.1053 -1.0586 -1.0582 -1.0286 -1.0249 -1.0227 -0.8703 -0.8419 -0.7946 -0.7917 -0.7877 -0.7869 -0.7776 -0.7442 -0.6510 -0.6353 -0.5962 -0.5939 -0.5920 -0.5914 -0.5889 -0.5876 -0.5852 -0.5821 -0.5813 -0.5775 -0.5418 -0.5354 -0.3481 -0.3411 -0.3386 -0.2133 -0.2077 -0.1996 -0.1989 -0.1956 -0.1925 -0.1777 -0.1721 -0.1669 -0.1572 -0.1504 -0.1481 -0.1400 -0.1395 -0.0884 -0.0641 -0.0333 -0.0319 -0.0304 -0.0302 -0.0197 -0.0150 0.0002 0.0227 0.0251 0.0280 0.0910 0.1339 0.1349 0.1539 0.1566 0.1588 0.1640 0.1677 0.1818 0.2339 0.2381 0.2488 0.2519 0.2611 0.2699 0.2703 0.3578 0.3625 0.3669 0.3685 0.3712 0.3841 0.3935 0.4119 0.4212 0.4219 0.4747 0.4751 0.5595 0.5658 0.5665 0.5812 0.5888 0.5900 0.6015 0.6080 0.6312 0.6321 0.6358 0.6408 0.6444 0.6661 0.7900 0.8038 0.8057 0.8958 0.8970 0.9003 0.9260 0.9314 0.9337 0.9425 0.9453 0.9483 0.9876 0.9961 1.0045 1.0109 1.0170 1.0236 1.0366 1.0747 1.1927 1.2021 1.2063 1.2072 1.2109 1.2243 1.2269 1.2300 1.2411 1.2438 1.2686 1.2691 1.4064 1.4211 1.4233 1.4583 1.4622 1.4680 1.4794 1.4837 1.5046 1.5668 1.5693 1.5968 1.6211 1.6305 1.6313 1.6474 1.6505 1.6719 1.6729 1.6736 1.6750 1.6844 1.6864 1.6897 1.7038 1.7090 1.7623 1.7860 1.7889 1.7961 1.8093 1.8114 1.8222 1.8262 1.8444 1.8458 1.8528 1.8674 1.8775 1.8934 1.8943 1.8954 1.9012 1.9026 1.9031 1.9062 1.9079 1.9243 1.9256 1.9320 1.9384 1.9418 1.9426 1.9583 1.9658 1.9693 1.9732 1.9875 1.9891 1.9967 1.9981 2.0224 2.0240 2.0260 2.0366 2.0395 2.1430 2.1453 2.1462 2.2749 2.2781 2.2940 2.3103 2.3576 2.3589 2.3591 2.7032 2.7132 2.7228 2.7543 2.7708 2.7783 2.7875 2.8040 3.0919 3.9310 3.9734 3.9943 4.2573 4.5609 4.6123 4.6148 4.6220 4.6470 4.6482 4.6534 4.6578 4.6739 4.6849 4.7787 5.1268 5.7304 6.3784 6.5257 6.6006 6.6385 6.7019 6.8487 6.9326 6.9648 6.9848 7.1369 7.1681 7.2012 7.2291 7.2315 7.4735 7.6522 7.7215 7.8962 7.9276 8.0283 8.0331 8.2420 8.2723 8.3678 8.4833 8.5836 8.6470 8.7584 8.9144 9.0436 9.0653 9.2136 9.3793 9.4396 9.6389 9.8453 9.8665 9.8802 -21.0482 -17.6406 -14.1242 -11.0668 -9.2715 -8.0199 -7.3959 -6.4304 -6.3690 -5.6860 -5.4943 -5.0006 -4.6885 -4.6762 -4.6071 -4.1700 -4.0268 -3.6189 -3.4835 -3.4537 -3.2956 -3.2888 -3.2762 -3.1938 -2.6709 -2.5653 -2.5494 -2.5457 -2.4767 -2.4678 -2.4015 -2.2641 -2.2593 -2.1533 -2.1163 -2.0868 -2.0739 -2.0354 -1.8988 -1.8273 -1.7826 -1.7523 -1.7359 -1.7236 -1.6925 -1.6871 -1.6431 -1.5923 -1.5726 -1.5107 -1.5080 -1.4898 -1.4877 -1.4763 -1.4171 -1.4050 -1.3990 -1.3411 -1.3054 -1.2973 -1.2475 -1.2436 -1.2229 -1.2099 -1.0613 -1.0105 -0.9939 -0.9889 -0.9765 -0.9443 -0.9426 -0.9366 -0.9290 -0.9272 -0.8348 -0.8256 -0.7725 -0.7460 -0.7358 -0.7033 -0.6644 -0.6026 -0.5935 -0.5520 -0.5390 -0.5327 -0.5059 -0.4942 -0.4917 -0.4473 -0.4313 -0.4290 -0.3894 -0.3760 -0.3713 -0.3360 -0.2393 -0.2310 -0.1977 -0.1836 -0.1802 -0.1670 -0.1574 -0.1464 -0.1197 -0.0948 -0.0760 -0.0601 -0.0069 0.0091 0.0425 0.0621 0.0742 0.0808 0.0859 0.0974 0.1106 0.1137 0.1274 0.1362 0.1426 0.1645 0.1756 0.2001 0.2103 0.2187 0.2492 0.2589 0.2714 0.2837 0.2904 0.3146 0.3182 0.3239 0.3299 0.3335 0.3465 0.3582 0.3670 0.3777 0.3808 0.3868 0.3962 0.4004 0.4044 0.4232 0.4551 0.4681 0.4755 0.4835 0.4879 0.5066 0.5225 0.5369 0.5576 0.5669 0.5716 0.5794 0.5860 0.5931 0.5976 0.6252 0.6355 0.6485 0.6554 0.7087 0.7129 0.8033 0.8535 0.8754 0.8836 0.9081 0.9256 0.9278 0.9317 0.9457 0.9586 0.9726 0.9810 0.9924 1.0052 1.0090 1.0126 1.0687 1.1012 1.1219 1.1390 1.1558 1.1583 1.2145 1.2350 1.2576 1.2650 1.2703 1.2754 1.2832 1.2969 1.3120 1.3146 1.3182 1.3302 1.3444 1.3740 1.3822 1.3871 1.3987 1.4103 1.4301 1.4457 1.4553 1.4667 1.4737 1.4839 1.5028 1.5218 1.5276 1.5466 1.5572 1.5639 1.5696 1.5766 1.5923 1.6037 1.6062 1.6226 1.6794 1.7590 1.7811 1.7887 1.7926 1.8054 1.8115 1.8193 1.8361 1.8553 1.8706 1.8730 1.8838 1.8980 1.9082 1.9136 1.9211 1.9316 1.9420 1.9607 1.9660 1.9925 2.0038 2.0127 2.0265 2.0281 2.0387 2.0426 2.0438 2.0517 2.0588 2.0624 2.0786 2.0864 2.1343 2.1455 2.1691 2.1894 2.1944 2.2026 2.2052 2.2083 2.3289 2.3325 2.4166 2.4270 2.4722 2.4815 2.6268 2.7942 2.9253 2.9359 3.0844 3.2921 3.3168 3.3639 3.5516 3.7342 3.9521 4.0305 4.1173 4.1891 4.2861 4.4411 4.4910 4.6280 4.8832 5.1659 5.1897 5.3008 5.3774 5.4755 5.6399 5.7720 5.8220 5.8899 6.0279 6.0424 6.2085 6.3625 6.4108 6.4694 6.6022 6.9253 7.2312 7.5114 7.6124 7.8655 7.9415 8.0209 8.1991 8.3637 8.3975 8.4335 8.4969 8.6129 8.6574 8.7326 8.7885 8.8058 8.9175 9.0091 9.1796 9.1980 9.2287 9.3644 9.4027 9.5080 9.6520 9.7091 9.7647 -21.0482 -17.6406 -14.1240 -11.0684 -9.2688 -8.0209 -7.3950 -6.4326 -6.3686 -5.6906 -5.4907 -4.9992 -4.6892 -4.6737 -4.6087 -4.1697 -4.0261 -3.6173 -3.4801 -3.4563 -3.2974 -3.2885 -3.2788 -3.1921 -2.6705 -2.5585 -2.5510 -2.5465 -2.4803 -2.4648 -2.4009 -2.2658 -2.2574 -2.1433 -2.1167 -2.0908 -2.0863 -2.0297 -1.8851 -1.8510 -1.7815 -1.7506 -1.7435 -1.7135 -1.6991 -1.6869 -1.6432 -1.5945 -1.5722 -1.5086 -1.5069 -1.4899 -1.4851 -1.4724 -1.4221 -1.4085 -1.3992 -1.3428 -1.3028 -1.2972 -1.2482 -1.2407 -1.2223 -1.2082 -1.0620 -1.0132 -0.9937 -0.9874 -0.9759 -0.9448 -0.9411 -0.9379 -0.9315 -0.9225 -0.8330 -0.8216 -0.7725 -0.7511 -0.7347 -0.7037 -0.6648 -0.6033 -0.5921 -0.5541 -0.5401 -0.5257 -0.5079 -0.4963 -0.4902 -0.4496 -0.4332 -0.4247 -0.3892 -0.3760 -0.3704 -0.3369 -0.2406 -0.2319 -0.1926 -0.1826 -0.1795 -0.1659 -0.1554 -0.1476 -0.1223 -0.0950 -0.0814 -0.0612 -0.0055 0.0040 0.0445 0.0652 0.0762 0.0814 0.0838 0.0945 0.1113 0.1170 0.1276 0.1348 0.1469 0.1605 0.1746 0.1994 0.2084 0.2225 0.2505 0.2599 0.2707 0.2860 0.2894 0.3154 0.3178 0.3246 0.3284 0.3344 0.3423 0.3590 0.3682 0.3757 0.3807 0.3869 0.3952 0.3995 0.4038 0.4206 0.4531 0.4699 0.4778 0.4810 0.4880 0.5033 0.5187 0.5381 0.5580 0.5689 0.5720 0.5807 0.5848 0.5913 0.6002 0.6250 0.6374 0.6460 0.6599 0.7107 0.7131 0.8074 0.8541 0.8779 0.8814 0.9094 0.9227 0.9294 0.9334 0.9463 0.9619 0.9731 0.9807 0.9929 1.0002 1.0094 1.0122 1.0651 1.0994 1.1225 1.1366 1.1553 1.1602 1.2138 1.2344 1.2543 1.2656 1.2714 1.2766 1.2830 1.2957 1.3082 1.3161 1.3189 1.3342 1.3440 1.3766 1.3785 1.3878 1.3999 1.4108 1.4295 1.4442 1.4498 1.4656 1.4730 1.4917 1.5026 1.5215 1.5299 1.5419 1.5575 1.5632 1.5711 1.5763 1.5912 1.6038 1.6073 1.6248 1.6750 1.7582 1.7789 1.7876 1.7945 1.8075 1.8129 1.8229 1.8311 1.8564 1.8691 1.8718 1.8840 1.9007 1.9059 1.9146 1.9206 1.9333 1.9407 1.9593 1.9687 1.9922 2.0057 2.0107 2.0270 2.0278 2.0380 2.0406 2.0448 2.0519 2.0567 2.0621 2.0796 2.0873 2.1361 2.1428 2.1696 2.1895 2.1925 2.2034 2.2070 2.2133 2.3308 2.3324 2.4073 2.4352 2.4707 2.4776 2.6362 2.7940 2.9262 2.9350 3.0777 3.2978 3.3314 3.3569 3.5508 3.7322 3.9700 4.0058 4.1256 4.1462 4.3149 4.4213 4.5213 4.6061 4.8942 5.1658 5.2046 5.2955 5.3823 5.4968 5.6235 5.8024 5.8145 5.9152 6.0053 6.0303 6.1608 6.3677 6.4605 6.5958 6.7538 6.9284 7.1168 7.2875 7.3832 7.7770 7.8537 7.9263 8.2434 8.3113 8.3891 8.4412 8.5799 8.6382 8.6834 8.7992 8.8110 8.9093 9.0005 9.0586 9.1898 9.2120 9.2565 9.3099 9.5205 9.6327 9.6857 9.7239 9.9336 -21.0482 -17.6406 -14.1242 -11.0667 -9.2715 -8.0200 -7.3959 -6.4302 -6.3690 -5.6836 -5.4970 -5.0010 -4.7014 -4.6655 -4.6019 -4.1771 -4.0233 -3.6191 -3.4783 -3.4547 -3.2948 -3.2895 -3.2766 -3.1939 -2.6717 -2.5745 -2.5504 -2.5463 -2.4754 -2.4684 -2.4025 -2.2661 -2.2585 -2.1264 -2.1031 -2.0873 -2.0800 -2.0397 -1.9068 -1.8554 -1.7754 -1.7508 -1.7431 -1.7083 -1.6913 -1.6821 -1.6432 -1.5936 -1.5708 -1.5107 -1.5088 -1.4926 -1.4893 -1.4741 -1.4155 -1.4072 -1.3994 -1.3429 -1.3025 -1.2985 -1.2492 -1.2429 -1.2228 -1.2110 -1.0618 -1.0098 -0.9944 -0.9883 -0.9771 -0.9462 -0.9418 -0.9359 -0.9306 -0.9236 -0.8335 -0.8254 -0.7716 -0.7488 -0.7345 -0.7046 -0.6628 -0.6032 -0.5935 -0.5532 -0.5403 -0.5308 -0.5082 -0.4956 -0.4911 -0.4462 -0.4328 -0.4283 -0.3893 -0.3753 -0.3726 -0.3361 -0.2384 -0.2317 -0.1940 -0.1849 -0.1802 -0.1663 -0.1583 -0.1454 -0.1193 -0.0938 -0.0793 -0.0632 -0.0065 0.0046 0.0448 0.0637 0.0724 0.0810 0.0833 0.0950 0.1133 0.1161 0.1283 0.1332 0.1439 0.1660 0.1760 0.2000 0.2097 0.2181 0.2537 0.2611 0.2710 0.2866 0.2894 0.3124 0.3175 0.3238 0.3294 0.3351 0.3447 0.3574 0.3682 0.3780 0.3808 0.3874 0.3923 0.3982 0.4022 0.4251 0.4534 0.4667 0.4800 0.4839 0.4870 0.5025 0.5256 0.5382 0.5577 0.5662 0.5708 0.5813 0.5859 0.5912 0.6016 0.6246 0.6351 0.6439 0.6581 0.7085 0.7127 0.8122 0.8570 0.8758 0.8824 0.9069 0.9233 0.9261 0.9321 0.9450 0.9605 0.9731 0.9807 0.9937 1.0049 1.0076 1.0127 1.0694 1.1008 1.1211 1.1407 1.1547 1.1609 1.2099 1.2351 1.2569 1.2677 1.2707 1.2754 1.2823 1.2971 1.3098 1.3154 1.3178 1.3323 1.3456 1.3733 1.3781 1.3863 1.3986 1.4083 1.4252 1.4444 1.4535 1.4674 1.4752 1.4908 1.5035 1.5219 1.5258 1.5448 1.5578 1.5642 1.5700 1.5770 1.5929 1.6041 1.6085 1.6249 1.6766 1.7589 1.7811 1.7877 1.7915 1.8068 1.8140 1.8204 1.8346 1.8553 1.8710 1.8718 1.8841 1.9004 1.9069 1.9157 1.9195 1.9341 1.9413 1.9591 1.9668 1.9921 2.0044 2.0123 2.0262 2.0285 2.0387 2.0410 2.0437 2.0495 2.0571 2.0624 2.0791 2.0874 2.1363 2.1464 2.1682 2.1896 2.1919 2.2018 2.2061 2.2112 2.3302 2.3310 2.4157 2.4262 2.4691 2.4803 2.6325 2.7949 2.9290 2.9365 3.0866 3.2962 3.3221 3.3611 3.5525 3.7272 3.9779 4.0122 4.0821 4.1956 4.3209 4.4113 4.4927 4.6332 4.8639 5.1688 5.1944 5.3014 5.3748 5.5045 5.6011 5.7855 5.8206 5.9676 5.9946 6.0476 6.1959 6.3448 6.3734 6.4739 6.6086 6.9178 7.2637 7.5099 7.6490 7.8457 7.9302 8.0552 8.1792 8.2935 8.3930 8.4826 8.5268 8.5984 8.7033 8.7729 8.8118 8.8658 8.9475 8.9893 9.0742 9.1959 9.2125 9.3044 9.4736 9.5190 9.6569 9.7005 9.7505 -21.0482 -17.6407 -14.1242 -11.0668 -9.2715 -8.0199 -7.3951 -6.3803 -5.8430 -5.8181 -5.8163 -5.6046 -4.6452 -4.4708 -4.4510 -4.3793 -4.0252 -3.6152 -3.5352 -3.5333 -3.5271 -3.2179 -2.8236 -2.8027 -2.7454 -2.6897 -2.6829 -2.6629 -2.1560 -2.1522 -2.1503 -2.1485 -2.1342 -2.1295 -2.0314 -1.9928 -1.9785 -1.9598 -1.9348 -1.9331 -1.9273 -1.9164 -1.9121 -1.9041 -1.8881 -1.8603 -1.7806 -1.7685 -1.5238 -1.5224 -1.5156 -1.5011 -1.4968 -1.4794 -1.3835 -1.3820 -1.3695 -1.3057 -1.2982 -1.2962 -1.2858 -1.2837 -1.2639 -1.1226 -1.1073 -1.1016 -1.0510 -1.0475 -1.0450 -1.0297 -1.0148 -1.0121 -0.7826 -0.7777 -0.7762 -0.7746 -0.7659 -0.7645 -0.7478 -0.7458 -0.7373 -0.5753 -0.5741 -0.5685 -0.5661 -0.5591 -0.5530 -0.4894 -0.4839 -0.4818 -0.3731 -0.3721 -0.3681 -0.2769 -0.2752 -0.2739 -0.2306 -0.2234 -0.2212 -0.1439 -0.1424 -0.1407 -0.1316 -0.1298 -0.1178 -0.0708 -0.0664 -0.0588 -0.0253 -0.0200 -0.0165 -0.0105 -0.0063 -0.0013 0.1485 0.1607 0.1653 0.1890 0.1910 0.2188 0.2600 0.2626 0.2647 0.2696 0.2730 0.2778 0.2813 0.2843 0.2866 0.3004 0.3069 0.3125 0.3840 0.3908 0.3934 0.4295 0.4330 0.4345 0.4370 0.4399 0.4427 0.4518 0.4601 0.4633 0.4787 0.4835 0.4852 0.5159 0.5179 0.5194 0.5296 0.5315 0.5409 0.6021 0.6111 0.6152 0.6203 0.6491 0.6615 0.6737 0.7032 0.7159 0.7477 0.7480 0.7511 0.7562 0.7617 0.7636 0.7662 0.7854 0.7871 0.8065 0.8190 0.8477 0.8869 0.8900 0.8951 0.9131 0.9204 0.9253 0.9340 0.9354 0.9386 0.9452 0.9485 0.9713 0.9778 0.9807 0.9860 1.0036 1.0080 1.0462 1.1685 1.1815 1.1835 1.2348 1.2380 1.2947 1.3542 1.3626 1.3781 1.3801 1.3813 1.3911 1.3926 1.3963 1.4043 1.4348 1.4375 1.4413 1.5220 1.5247 1.5360 1.5387 1.5414 1.5418 1.5615 1.5655 1.5789 1.6076 1.6093 1.6223 1.6262 1.6272 1.6307 1.6328 1.6353 1.6538 1.6848 1.6910 1.7343 1.7452 1.7494 1.7621 1.7942 1.7975 1.8075 1.8264 1.8295 1.8362 1.8862 1.8876 1.8894 1.8948 1.9003 1.9052 1.9075 1.9125 1.9139 1.9191 1.9218 2.0313 2.0345 2.0381 2.0546 2.0566 2.0578 2.0612 2.0657 2.0678 2.1012 2.1026 2.1107 2.1560 2.1835 2.1851 2.1896 2.1940 2.1952 2.2482 2.9157 2.9346 2.9682 3.1075 3.1211 3.3958 3.4302 3.4323 3.4395 3.4445 3.4471 3.4651 3.8922 3.9156 3.9251 3.9436 3.9486 3.9600 4.2737 4.3519 4.4433 4.5262 5.0672 5.1164 5.1217 5.1307 5.1542 5.1684 5.1947 5.2290 5.5366 5.9659 6.3204 6.9137 6.9659 6.9762 6.9923 7.0118 7.0906 7.2808 7.3767 7.4451 7.5407 7.7033 7.8758 7.9963 8.0950 8.4247 8.5711 8.6444 8.7603 8.9129 8.9298 8.9501 8.9835 9.0115 9.0357 9.1543 9.5076 9.5681 9.6318 9.6624 9.6922 9.7635 9.9207 10.1575</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99982 0.99973 0.99846 0.99719 0.97194 0.96763 0.93495 0.79615 0.63724 0.34516 0.32932 0.31187 0.22237 0.20270 0.19651 0.15844 0.13999 0.03171 0.02766 0.01325 0.00590 0.00369 0.00330 0.00027 0.00007 0.00003 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99973 0.99901 0.98938 0.91903 0.75106 0.71319 0.52155 0.26926 0.13623 0.08868 0.04426 0.01396 0.00356 0.00018 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99987 0.99966 0.99828 0.99444 0.91068 0.77185 0.73267 0.51716 0.22892 0.16211 0.08137 0.04641 0.01134 0.00428 0.00023 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99988 0.99959 0.99883 0.99119 0.91902 0.74453 0.73227 0.51540 0.23332 0.15076 0.07378 0.05186 0.01020 0.00393 0.00024 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99998 0.99987 0.99712 0.99553 0.98928 0.47734 0.45101 0.41677 0.32044 0.23514 0.17003 0.14425 0.09682 0.08600 0.05375 0.04132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="180"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.008811 0.001720 0.215942 -0.006661 -0.000346 0.191506 -0.003087 0.016064 0.200478 -0.005266 0.002145 0.207297 0.008736 0.014570 0.202763 -0.007013 0.002535 0.190989 0.003130 -0.000937 0.211902 0.005195 -0.013214 0.183522 0.006380 -0.011024 0.185766 0.000442 0.008938 0.213010 -0.016752 0.000372 0.188050 0.002460 -0.004587 0.199591 0.017774 -0.019222 -0.160878 0.011325 -0.005263 -0.171107 -0.005389 -0.006121 -0.160362 0.003572 0.013038 -0.180000 0.020186 0.053134 -0.097157 -0.020265 0.040699 -0.188851 0.052393 -0.004475 -0.167128 0.015345 -0.009872 -0.158110 0.033337 -0.043002 -0.093127 -0.057611 0.015373 -0.104058 -0.039451 -0.051943 -0.163438 0.003897 -0.002098 -0.173128 0.009074 -0.006200 0.001786 -0.010097 -0.004820 0.017485 0.005363 -0.004726 0.007968 -0.007580 0.002580 0.010418 0.002057 -0.003016 0.009581 -0.005549 0.004147 -0.001054 0.013592 -0.001662 0.017201 -0.005186 0.008856 0.005922 0.005716 -0.002819 0.027149 -0.009509 0.012500 0.003318 0.001780 -0.000016 0.002222 -0.009447 -0.000532 0.008710 0.012349 -0.022895 -0.004257 0.009227 -0.013404 0.013344 -0.024009 -0.001035 -0.034079 -0.019393 -0.003619 0.003258 -0.004663 -0.025392 -0.044998 0.024376 -0.020819 -0.045548 0.015079 0.001472 -0.004217 -0.004214 0.012036 -0.003411 -0.000183 0.018954 -0.010253 -0.017410 0.028801 -0.124740 0.005499 0.026476 -0.015521 0.010647 -0.001944 -0.004492 0.029107 0.011163 -0.130237 -0.006182 -0.014370 -0.059212 -0.002367 0.012978 -0.022704 -0.017242 0.012697 -0.034238 -0.002094 0.001182 -0.051300 -0.010376 -0.006484 -0.023310 -0.007422 0.003323 -0.057264 -0.127301 0.059140 -0.191207 0.015033 -0.048818 -0.033653 0.013414 0.009300 -0.030247 0.046016 -0.000518 0.069146 0.040407 -0.039000 0.154963 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">-320.49239196</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-320.42790632</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-320.46014914</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8849</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2921432E-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="0.7196232"
                        xFract="0.00053918"
                        y3="1.23837574"
                        yFract="0.16592835"
                        z3="4.02807061"
                        zFract="0.20140353"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18575737"
                        xFract="0.33413369"
                        y3="7.45860608"
                        yFract="0.99936891"
                        z3="4.03524824"
                        zFract="0.20176241"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87397368"
                        xFract="0.16672841"
                        y3="2.48917472"
                        yFract="0.33352128"
                        z3="4.03452327"
                        zFract="0.20172616"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03054096"
                        xFract="0.50030346"
                        y3="1.24530683"
                        yFract="0.16685704"
                        z3="4.03042088"
                        zFract="0.20152104"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49658024"
                        xFract="0.83417119"
                        y3="7.46129442"
                        yFract="0.99972911"
                        z3="4.03225281"
                        zFract="0.20161264"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17636008"
                        xFract="0.66529522"
                        y3="2.49920311"
                        yFract="0.33486497"
                        z3="4.05884239"
                        zFract="0.20294212"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87590453"
                        xFract="0.00071145"
                        y3="4.97059323"
                        yFract="0.66600331"
                        z3="4.03486059"
                        zFract="0.20174303"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04370286"
                        xFract="0.33534609"
                        y3="3.73036189"
                        yFract="0.49982633"
                        z3="4.06487736"
                        zFract="0.20324387"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.0328599"
                        xFract="0.16765429"
                        y3="6.21465513"
                        yFract="0.83269354"
                        z3="4.0342795"
                        zFract="0.20171397"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17385226"
                        xFract="0.50027639"
                        y3="4.95803494"
                        yFract="0.66432064"
                        z3="4.06915794"
                        zFract="0.2034579"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33637119"
                        xFract="0.83330821"
                        y3="3.73258399"
                        yFract="0.50012406"
                        z3="4.02678534"
                        zFract="0.20133927"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33824839"
                        xFract="0.66676298"
                        y3="6.2217948"
                        yFract="0.83365018"
                        z3="4.0280965"
                        zFract="0.20140483"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00543085"
                        xFract="0.00054784"
                        y3="0.00122915"
                        yFract="0.00016469"
                        z3="6.03667278"
                        zFract="0.30183364"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15765365"
                        xFract="0.16740112"
                        y3="1.23843073"
                        yFract="0.16593572"
                        z3="6.03820693"
                        zFract="0.30191035"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.28731225"
                        xFract="0.33214248"
                        y3="2.46807405"
                        yFract="0.33069402"
                        z3="6.01792246"
                        zFract="0.30089612"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62131747"
                        xFract="0.50083649"
                        y3="7.4567578"
                        yFract="0.99912126"
                        z3="6.03585922"
                        zFract="0.30179296"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46741914"
                        xFract="0.66919255"
                        y3="1.21310743"
                        yFract="0.16254268"
                        z3="6.01196338"
                        zFract="0.30059817"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64911317"
                        xFract="0.83772074"
                        y3="2.47635404"
                        yFract="0.33180345"
                        z3="6.00428114"
                        zFract="0.30021406"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.1573127"
                        xFract="0.00034983"
                        y3="3.73135335"
                        yFract="0.49995917"
                        z3="6.04015228"
                        zFract="0.30200761"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29451974"
                        xFract="0.16392999"
                        y3="4.99140374"
                        yFract="0.66879168"
                        z3="6.022268"
                        zFract="0.3011134"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46549886"
                        xFract="0.33251756"
                        y3="6.23520523"
                        yFract="0.83544702"
                        z3="6.0314008"
                        zFract="0.30157004"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.48384324"
                        xFract="0.50221733"
                        y3="3.73393254"
                        yFract="0.50030475"
                        z3="6.19280882"
                        zFract="0.30964044"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64424205"
                        xFract="0.66908407"
                        y3="4.98509458"
                        yFract="0.66794632"
                        z3="6.0134411"
                        zFract="0.30067206"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77459458"
                        xFract="0.83380249"
                        y3="6.21628204"
                        yFract="0.83291153"
                        z3="6.03997719"
                        zFract="0.30199886"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.73583022"
                        xFract="0.76172961"
                        y3="3.76084407"
                        yFract="0.50391059"
                        z3="8.16167867"
                        zFract="0.40808393"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.92478378"
                        xFract="0.82678844"
                        y3="3.1170119"
                        yFract="0.41764436"
                        z3="9.78771009"
                        zFract="0.4893855"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.86231601"
                        xFract="0.59500697"
                        y3="3.00442976"
                        yFract="0.40255963"
                        z3="11.22167309"
                        zFract="0.56108365"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.88122532"
                        xFract="0.69959878"
                        y3="1.47597819"
                        yFract="0.19776439"
                        z3="10.33764877"
                        zFract="0.51688244"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.49708542"
                        xFract="0.29129541"
                        y3="3.44112092"
                        yFract="0.46107131"
                        z3="10.36285236"
                        zFract="0.51814262"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.59454123"
                        xFract="0.40572343"
                        y3="1.90189442"
                        yFract="0.25483235"
                        z3="11.2684087"
                        zFract="0.56342043"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.54915249"
                        xFract="0.40029725"
                        y3="1.90427334"
                        yFract="0.2551511"
                        z3="9.48113991"
                        zFract="0.474057"/>
                  <atom elementType="C"
                        id="a56"
                        x3="6.99807735"
                        xFract="0.59928519"
                        y3="3.17571583"
                        yFract="0.42551002"
                        z3="9.08873744"
                        zFract="0.45443687"/>
                  <atom elementType="C"
                        id="a57"
                        x3="6.45620684"
                        xFract="0.58197022"
                        y3="2.49562281"
                        yFract="0.33438525"
                        z3="10.33180742"
                        zFract="0.51659037"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.93136588"
                        xFract="0.40932252"
                        y3="2.43156946"
                        yFract="0.32580282"
                        z3="10.36595274"
                        zFract="0.51829764"/>
                  <atom elementType="N"
                        id="a59"
                        x3="8.31045437"
                        xFract="0.73358214"
                        y3="3.44421842"
                        yFract="0.46148634"
                        z3="9.05006011"
                        zFract="0.45250301"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.21604328"
                        xFract="0.49100532"
                        y3="3.4374469"
                        yFract="0.46057903"
                        z3="8.13779186"
                        zFract="0.40688959"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" 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 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" 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 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" 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 a60" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H7NNi48O">
                  <atomArray count="3 7 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2883.3214000000025</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
