<?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">2022-04-01T17:00:48.000</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="0.72009908"
                        xFract="0.00011705"
                        y3="1.24550103"
                        yFract="0.16688306"
                        z3="4.0348354"
                        zFract="0.20174177"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.86977779"
                        xFract="0.33262342"
                        y3="0.00565346"
                        yFract="0.0007575"
                        z3="4.0351558"
                        zFract="0.20175779"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87132444"
                        xFract="0.16611258"
                        y3="2.49377842"
                        yFract="0.33413812"
                        z3="4.0293408"
                        zFract="0.20146704"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02940844"
                        xFract="0.50001315"
                        y3="1.24767853"
                        yFract="0.16717482"
                        z3="4.0319928"
                        zFract="0.20159964"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49108645"
                        xFract="0.83351751"
                        y3="7.46153621"
                        yFract="0.99976151"
                        z3="4.0339216"
                        zFract="0.20169608"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17880254"
                        xFract="0.66643476"
                        y3="2.48642414"
                        yFract="0.33315273"
                        z3="4.0315682"
                        zFract="0.20157841"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.88569103"
                        xFract="0.00134095"
                        y3="4.97814762"
                        yFract="0.66701551"
                        z3="4.0648864"
                        zFract="0.20324432"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.01837952"
                        xFract="0.3314347"
                        y3="3.74488441"
                        yFract="0.50177218"
                        z3="4.0575638"
                        zFract="0.20287819"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.01858234"
                        xFract="0.16636476"
                        y3="6.209174"
                        yFract="0.83195913"
                        z3="4.0654308"
                        zFract="0.20327154"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17749818"
                        xFract="0.49918162"
                        y3="4.98069104"
                        yFract="0.6673563"
                        z3="4.0295268"
                        zFract="0.20147634"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33324018"
                        xFract="0.83262428"
                        y3="3.73736974"
                        yFract="0.5007653"
                        z3="4.031434"
                        zFract="0.2015717"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.3356141"
                        xFract="0.66657568"
                        y3="6.2200279"
                        yFract="0.83341343"
                        z3="4.0352638"
                        zFract="0.20176319"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.61160844"
                        xFract="0.99704156"
                        y3="0.03327064"
                        yFract="0.00445789"
                        z3="6.022891"
                        zFract="0.30114455"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15201532"
                        xFract="0.16602486"
                        y3="1.24920784"
                        yFract="0.16737973"
                        z3="6.0401708"
                        zFract="0.30200854"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30084762"
                        xFract="0.33379854"
                        y3="2.46679853"
                        yFract="0.33052312"
                        z3="6.0132462"
                        zFract="0.30066231"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.30812556"
                        xFract="0.49959531"
                        y3="0.00461688"
                        yFract="0.00061861"
                        z3="6.0400984"
                        zFract="0.30200492"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45998701"
                        xFract="0.66578025"
                        y3="1.25116875"
                        yFract="0.16764247"
                        z3="6.0369572"
                        zFract="0.30184786"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.61629305"
                        xFract="0.83267521"
                        y3="2.49482067"
                        yFract="0.33427777"
                        z3="6.0389378"
                        zFract="0.30194689"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.7493892"
                        xFract="0.99792425"
                        y3="3.72283993"
                        yFract="0.49881847"
                        z3="6.0186622"
                        zFract="0.30093311"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29668143"
                        xFract="0.16431017"
                        y3="4.98947305"
                        yFract="0.66853299"
                        z3="6.1685886"
                        zFract="0.30842943"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.48419368"
                        xFract="0.33472715"
                        y3="6.23460383"
                        yFract="0.83536644"
                        z3="6.023371"
                        zFract="0.30116855"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.4870565"
                        xFract="0.50302707"
                        y3="3.72741136"
                        yFract="0.49943099"
                        z3="6.0066826"
                        zFract="0.30033413"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.61721516"
                        xFract="0.66617286"
                        y3="4.98173717"
                        yFract="0.66749647"
                        z3="6.0371004"
                        zFract="0.30185502"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.75190011"
                        xFract="0.82968131"
                        y3="6.23848945"
                        yFract="0.83588707"
                        z3="6.0290074"
                        zFract="0.30145037"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.6022448"
                        xFract="0.2057782"
                        y3="3.16769549"
                        yFract="0.42443539"
                        z3="8.6240254"
                        zFract="0.43120127"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.29784083"
                        xFract="0.44611376"
                        y3="2.51715345"
                        yFract="0.33727011"
                        z3="9.9952592"
                        zFract="0.49976296"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.69820558"
                        xFract="0.45944416"
                        y3="4.74367836"
                        yFract="0.63559928"
                        z3="10.6050358"
                        zFract="0.53025179"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.86392266"
                        xFract="0.47963901"
                        y3="4.72926767"
                        yFract="0.63366841"
                        z3="8.8315524"
                        zFract="0.44157762"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.6813049"
                        xFract="0.73122159"
                        y3="2.38973457"
                        yFract="0.32019742"
                        z3="10.6930248"
                        zFract="0.53465124"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.80040171"
                        xFract="0.78247845"
                        y3="3.56297481"
                        yFract="0.47739835"
                        z3="9.9583428"
                        zFract="0.49791714"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.88908954"
                        xFract="0.7515744"
                        y3="2.44582923"
                        yFract="0.32771347"
                        z3="8.9099692"
                        zFract="0.44549846"/>
                  <atom elementType="C"
                        id="a56"
                        x3="4.45919308"
                        xFract="0.2590364"
                        y3="3.85700789"
                        yFract="0.51679546"
                        z3="8.7503368"
                        zFract="0.43751684"/>
                  <atom elementType="C"
                        id="a57"
                        x3="6.72342102"
                        xFract="0.50621944"
                        y3="4.08915539"
                        yFract="0.5479006"
                        z3="9.718048"
                        zFract="0.4859024"/>
                  <atom elementType="C"
                        id="a58"
                        x3="7.83512308"
                        xFract="0.70453075"
                        y3="3.05455983"
                        yFract="0.40927649"
                        z3="9.827563"
                        zFract="0.49137815"/>
                  <atom elementType="N"
                        id="a59"
                        x3="5.42493932"
                        xFract="0.39975065"
                        y3="3.42933958"
                        yFract="0.45949274"
                        z3="9.5643064"
                        zFract="0.47821532"/>
                  <atom elementType="O"
                        id="a60"
                        x3="4.50469876"
                        xFract="0.18948103"
                        y3="4.97405346"
                        yFract="0.66646694"
                        z3="8.1621884"
                        zFract="0.40810942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a56" 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 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" 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">-21.0092 -18.3010 -13.7802 -10.8649 -9.8289 -8.0758 -6.7906 -6.6854 -6.4377 -5.5591 -5.2594 -4.9128 -4.3364 -4.1842 -4.1826 -4.1806 -4.1657 -4.1603 -4.1263 -3.8633 -3.6521 -3.3843 -3.1290 -3.1266 -3.1237 -3.1213 -3.1161 -3.0659 -3.0097 -2.7797 -2.7792 -2.7743 -2.6653 -2.6621 -2.6594 -2.2708 -2.2683 -2.2650 -2.1560 -2.1488 -2.1458 -2.1043 -2.0990 -2.0937 -2.0912 -2.0849 -2.0696 -2.0130 -2.0112 -2.0066 -1.8673 -1.8163 -1.8117 -1.7697 -1.7644 -1.7343 -1.7258 -1.7245 -1.7207 -1.7187 -1.7044 -1.6963 -1.6922 -1.6844 -1.6344 -1.6332 -1.6155 -1.6046 -1.5611 -1.4855 -1.4810 -1.4800 -1.4789 -1.4747 -1.4726 -1.4687 -1.4674 -1.4636 -1.3952 -1.2729 -1.2616 -1.2593 -1.2569 -1.2556 -1.2544 -1.2524 -1.2473 -1.1397 -1.1381 -1.1359 -1.1325 -1.0979 -1.0934 -0.8785 -0.8676 -0.8611 -0.8591 -0.8568 -0.8563 -0.8522 -0.8491 -0.8458 -0.8080 -0.8003 -0.7898 -0.7731 -0.7691 -0.7659 -0.7581 -0.7568 -0.7043 -0.6918 -0.6496 -0.6418 -0.6394 -0.6375 -0.6373 -0.6348 -0.6342 -0.6333 -0.6301 -0.6257 -0.6110 -0.5663 -0.5656 -0.5239 -0.5236 -0.5095 -0.5068 -0.5042 -0.4964 -0.4946 -0.4934 -0.4656 -0.4572 -0.4535 -0.4509 -0.4368 -0.3200 -0.3182 -0.2862 -0.2796 -0.2668 -0.2531 -0.2496 -0.2331 -0.2257 -0.2134 -0.1632 -0.1533 -0.1492 -0.1474 -0.1459 -0.1432 -0.1181 -0.1174 -0.1142 -0.1023 -0.0214 -0.0202 -0.0166 -0.0028 0.0100 0.0290 0.1674 0.1718 0.1738 0.1769 0.1861 0.1862 0.1914 0.1931 0.2014 0.2032 0.2114 0.2138 0.2521 0.2535 0.2572 0.2595 0.2782 0.3538 0.3741 0.3804 0.5083 0.5091 0.5134 0.5159 0.5188 0.5214 0.5222 0.5260 0.5444 0.5482 0.6273 0.6279 0.6905 0.6913 0.7870 0.7896 0.8044 0.8132 0.8180 0.8232 0.8313 0.8335 0.8402 0.8421 0.8479 0.8511 0.8629 0.8634 0.8666 0.8736 0.8785 0.8833 0.8884 0.9109 0.9418 0.9438 0.9482 0.9589 0.9720 0.9868 1.0346 1.0355 1.0385 1.0404 1.0569 1.0602 1.0624 1.0728 1.0791 1.0801 1.0881 1.0894 1.0911 1.0971 1.1017 1.1023 1.1087 1.1260 1.1297 1.1354 1.1396 1.1471 1.1509 1.1860 1.1871 1.1886 1.1914 1.1935 1.1965 1.2005 1.2035 1.2084 1.2226 1.2278 1.2316 1.2643 1.2657 1.2869 1.2886 1.2914 1.3587 1.3666 1.3752 1.4152 1.5415 1.5446 1.5470 2.1296 2.1917 2.1972 2.2031 2.2190 2.2293 2.4579 2.5029 2.5141 2.5830 3.6916 3.7054 3.7254 3.8703 4.2739 4.2988 4.3068 4.3238 4.3481 4.3612 4.3721 4.3981 4.4804 4.4840 4.4931 4.5844 4.7837 5.6201 6.1429 6.1883 6.2549 6.3665 6.3906 6.5009 6.5726 6.6584 6.6876 6.7386 6.8748 6.8851 6.8925 6.9624 6.9641 6.9738 7.1265 7.3345 7.4796 7.6399 7.6532 7.7836 7.8108 7.8127 7.8661 7.9001 7.9578 7.9776 8.0563 8.2633 8.3534 8.3846 8.4767 8.5812 8.6843 8.7678 8.7866 -21.0093 -18.3010 -13.7809 -10.8614 -9.8289 -8.0821 -6.7463 -6.5029 -6.3519 -5.5869 -5.4499 -4.9950 -4.8985 -4.6877 -4.6730 -4.3298 -4.1740 -3.8539 -3.5409 -3.5262 -3.4095 -3.3907 -3.3824 -3.3343 -2.8798 -2.8768 -2.8219 -2.7995 -2.7122 -2.7081 -2.6878 -2.6349 -2.6302 -2.5840 -2.5081 -2.3427 -2.3283 -2.3103 -2.2443 -2.2023 -2.1993 -2.1587 -2.1551 -2.1524 -2.1424 -2.1247 -2.1223 -2.1146 -2.0752 -2.0070 -1.9966 -1.9813 -1.9497 -1.9438 -1.9112 -1.9001 -1.8710 -1.8606 -1.8523 -1.8460 -1.8424 -1.8040 -1.6945 -1.6599 -1.6061 -1.5868 -1.5722 -1.5559 -1.5414 -1.5385 -1.5323 -1.5279 -1.5131 -1.4996 -1.4813 -1.4679 -1.3500 -1.3332 -1.3013 -1.2860 -1.2830 -1.2498 -1.2433 -1.2043 -1.1738 -1.1554 -1.1120 -1.1046 -1.0920 -1.0820 -1.0542 -1.0504 -0.9725 -0.9417 -0.9007 -0.8864 -0.8776 -0.8573 -0.8557 -0.8412 -0.8324 -0.8247 -0.8078 -0.7984 -0.7809 -0.7741 -0.7039 -0.6778 -0.6554 -0.6404 -0.6143 -0.6031 -0.5791 -0.5732 -0.5650 -0.5549 -0.5455 -0.5359 -0.5179 -0.5110 -0.4982 -0.4956 -0.4745 -0.4662 -0.4566 -0.4177 -0.4071 -0.4043 -0.4025 -0.3975 -0.3891 -0.3806 -0.3742 -0.3598 -0.3550 -0.3494 -0.3450 -0.3277 -0.3236 -0.3184 -0.3077 -0.2752 -0.2286 -0.2222 -0.2186 -0.1953 -0.1948 -0.1890 -0.1850 -0.1816 -0.1801 -0.1687 -0.1529 -0.1263 -0.1153 -0.0947 -0.0828 -0.0642 -0.0458 -0.0358 -0.0307 -0.0282 -0.0204 -0.0114 -0.0039 0.0248 0.1033 0.1339 0.1776 0.1884 0.1955 0.2141 0.2274 0.2474 0.2501 0.2680 0.2712 0.2826 0.2912 0.2967 0.3039 0.3143 0.3240 0.3413 0.3567 0.4126 0.4486 0.4576 0.4772 0.4853 0.4925 0.5305 0.5380 0.5427 0.5532 0.5647 0.5921 0.6122 0.6393 0.6470 0.6616 0.6665 0.6804 0.6869 0.6886 0.6937 0.6992 0.7114 0.7248 0.7391 0.7578 0.7705 0.7768 0.7941 0.8016 0.8078 0.8219 0.8304 0.8340 0.8388 0.8674 0.8723 0.8760 0.8920 0.9001 0.9224 0.9570 1.0084 1.0185 1.0293 1.0386 1.0441 1.0532 1.0618 1.0702 1.0799 1.0814 1.0923 1.0979 1.1005 1.1065 1.1229 1.1266 1.1392 1.1594 1.1637 1.1697 1.1727 1.1764 1.1881 1.1943 1.2054 1.2077 1.2167 1.2185 1.2252 1.2323 1.2356 1.2580 1.2658 1.2747 1.3143 1.3377 1.3401 1.4562 1.4623 1.4869 1.6603 1.6645 1.7935 1.8376 1.8740 1.8876 2.0917 2.1181 2.4607 2.4749 2.5195 2.8755 2.9234 3.0018 3.1799 3.4119 3.6795 3.7731 3.7843 3.8293 3.9907 4.0177 4.1417 4.2942 4.5941 4.6796 4.8297 4.8730 4.9823 5.1746 5.2518 5.3170 5.4550 5.4927 5.5778 5.7161 5.8644 5.9232 5.9823 6.0840 6.1983 6.2510 6.3258 6.5589 6.6714 6.8730 7.0943 7.3447 7.5752 7.6153 7.6854 7.9290 8.0043 8.0737 8.1509 8.1902 8.2767 8.3200 8.3611 8.4275 8.5175 8.5926 8.6477 8.7339 8.7720 8.8808 8.9804 9.0520 9.3072 -21.0093 -18.3010 -13.7802 -10.8652 -9.8289 -8.0756 -6.7465 -6.5048 -6.3489 -5.5673 -5.4636 -4.9972 -4.9109 -4.6888 -4.6633 -4.3382 -4.1704 -3.8611 -3.5302 -3.5118 -3.4269 -3.3911 -3.3848 -3.3315 -2.8790 -2.8767 -2.8226 -2.7992 -2.7104 -2.7076 -2.6879 -2.6351 -2.6323 -2.5858 -2.5061 -2.3468 -2.3328 -2.3074 -2.2432 -2.2068 -2.2002 -2.1578 -2.1557 -2.1484 -2.1404 -2.1242 -2.1212 -2.1186 -2.0746 -2.0074 -1.9985 -1.9786 -1.9524 -1.9471 -1.9082 -1.9000 -1.8677 -1.8618 -1.8552 -1.8464 -1.8414 -1.8038 -1.6990 -1.6614 -1.6067 -1.5859 -1.5734 -1.5534 -1.5421 -1.5375 -1.5333 -1.5236 -1.5215 -1.4877 -1.4833 -1.4703 -1.3442 -1.3284 -1.3057 -1.2841 -1.2829 -1.2508 -1.2457 -1.2049 -1.1709 -1.1597 -1.1106 -1.1045 -1.0923 -1.0814 -1.0523 -1.0477 -0.9686 -0.9431 -0.9008 -0.8843 -0.8793 -0.8584 -0.8545 -0.8428 -0.8317 -0.8249 -0.8078 -0.7977 -0.7857 -0.7769 -0.6999 -0.6777 -0.6560 -0.6340 -0.6149 -0.6068 -0.5768 -0.5735 -0.5657 -0.5577 -0.5465 -0.5337 -0.5257 -0.5139 -0.4990 -0.4904 -0.4740 -0.4665 -0.4542 -0.4182 -0.4074 -0.4058 -0.4021 -0.3988 -0.3888 -0.3814 -0.3752 -0.3590 -0.3526 -0.3474 -0.3442 -0.3265 -0.3250 -0.3176 -0.3103 -0.2773 -0.2275 -0.2217 -0.2151 -0.2008 -0.1974 -0.1896 -0.1870 -0.1809 -0.1790 -0.1684 -0.1440 -0.1241 -0.1152 -0.0992 -0.0834 -0.0550 -0.0474 -0.0374 -0.0315 -0.0298 -0.0191 -0.0094 0.0061 0.0281 0.1028 0.1290 0.1688 0.1875 0.1946 0.2102 0.2275 0.2500 0.2521 0.2635 0.2741 0.2804 0.2885 0.2971 0.3081 0.3126 0.3237 0.3398 0.3496 0.4194 0.4484 0.4552 0.4785 0.4831 0.4944 0.5261 0.5378 0.5427 0.5526 0.5705 0.5973 0.6059 0.6381 0.6524 0.6580 0.6664 0.6792 0.6825 0.6884 0.6943 0.7047 0.7116 0.7226 0.7394 0.7586 0.7709 0.7766 0.7998 0.8025 0.8055 0.8223 0.8304 0.8341 0.8368 0.8656 0.8702 0.8796 0.8900 0.8965 0.9251 0.9610 1.0076 1.0185 1.0264 1.0401 1.0455 1.0522 1.0604 1.0702 1.0779 1.0832 1.0928 1.0972 1.1010 1.1063 1.1239 1.1258 1.1393 1.1591 1.1644 1.1693 1.1726 1.1761 1.1893 1.1946 1.2054 1.2074 1.2177 1.2195 1.2254 1.2309 1.2339 1.2591 1.2658 1.2751 1.3138 1.3386 1.3399 1.4575 1.4625 1.4842 1.6606 1.6649 1.7963 1.8353 1.8824 1.8838 2.0929 2.1169 2.4626 2.4723 2.5157 2.8966 2.9060 2.9985 3.1715 3.4090 3.6557 3.7633 3.7917 3.8191 4.0064 4.0153 4.1365 4.2888 4.5777 4.6823 4.8351 4.8696 4.9832 5.1764 5.2252 5.3492 5.4114 5.4937 5.6554 5.7251 5.8542 5.9415 6.0723 6.0928 6.1707 6.3077 6.3927 6.4356 6.6737 6.8558 7.1563 7.3854 7.5488 7.6385 7.7126 7.8999 7.9680 8.0391 8.1688 8.1849 8.2390 8.3165 8.3570 8.4194 8.4895 8.5614 8.6631 8.7281 8.7832 8.8985 8.9805 9.0439 9.2674 -21.0093 -18.3010 -13.7809 -10.8612 -9.8291 -8.0823 -6.7459 -6.5040 -6.3502 -5.5788 -5.4561 -4.9948 -4.9074 -4.6848 -4.6702 -4.3292 -4.1773 -3.8546 -3.5281 -3.5196 -3.4136 -3.3916 -3.3874 -3.3387 -2.8789 -2.8764 -2.8225 -2.7997 -2.7129 -2.7081 -2.6840 -2.6359 -2.6314 -2.5856 -2.5059 -2.3458 -2.3267 -2.3183 -2.2434 -2.2064 -2.1989 -2.1572 -2.1541 -2.1516 -2.1410 -2.1258 -2.1210 -2.1154 -2.0759 -2.0082 -1.9964 -1.9806 -1.9525 -1.9471 -1.9102 -1.8980 -1.8705 -1.8595 -1.8545 -1.8448 -1.8416 -1.8005 -1.6903 -1.6642 -1.6089 -1.5848 -1.5728 -1.5567 -1.5414 -1.5382 -1.5359 -1.5262 -1.5131 -1.4992 -1.4769 -1.4653 -1.3468 -1.3335 -1.3035 -1.2848 -1.2824 -1.2514 -1.2436 -1.2076 -1.1684 -1.1572 -1.1121 -1.1049 -1.0909 -1.0808 -1.0518 -1.0505 -0.9704 -0.9423 -0.9005 -0.8845 -0.8788 -0.8596 -0.8574 -0.8397 -0.8300 -0.8249 -0.8074 -0.7967 -0.7848 -0.7766 -0.7019 -0.6759 -0.6549 -0.6455 -0.6126 -0.5992 -0.5779 -0.5749 -0.5684 -0.5566 -0.5459 -0.5356 -0.5271 -0.5142 -0.4987 -0.4931 -0.4740 -0.4665 -0.4561 -0.4157 -0.4065 -0.4058 -0.4019 -0.3962 -0.3905 -0.3814 -0.3749 -0.3590 -0.3549 -0.3460 -0.3427 -0.3277 -0.3245 -0.3194 -0.3101 -0.2767 -0.2282 -0.2222 -0.2176 -0.1979 -0.1948 -0.1876 -0.1857 -0.1818 -0.1761 -0.1703 -0.1444 -0.1260 -0.1150 -0.0978 -0.0828 -0.0588 -0.0465 -0.0394 -0.0332 -0.0292 -0.0187 -0.0072 0.0015 0.0295 0.1031 0.1280 0.1730 0.1895 0.1968 0.2126 0.2253 0.2500 0.2535 0.2625 0.2757 0.2829 0.2874 0.2980 0.3070 0.3134 0.3225 0.3390 0.3503 0.4145 0.4470 0.4559 0.4785 0.4856 0.4952 0.5298 0.5344 0.5463 0.5524 0.5641 0.5989 0.6072 0.6388 0.6506 0.6589 0.6661 0.6783 0.6815 0.6885 0.7001 0.7041 0.7141 0.7238 0.7379 0.7588 0.7718 0.7759 0.7978 0.8010 0.8058 0.8234 0.8333 0.8348 0.8358 0.8645 0.8678 0.8771 0.8909 0.9023 0.9255 0.9507 1.0103 1.0161 1.0261 1.0410 1.0464 1.0523 1.0635 1.0704 1.0771 1.0830 1.0935 1.0976 1.1002 1.1073 1.1215 1.1257 1.1378 1.1591 1.1654 1.1689 1.1724 1.1757 1.1906 1.1932 1.2042 1.2077 1.2176 1.2201 1.2242 1.2305 1.2355 1.2599 1.2632 1.2751 1.3140 1.3394 1.3404 1.4573 1.4617 1.4845 1.6602 1.6652 1.8025 1.8320 1.8774 1.8868 2.0927 2.1154 2.4609 2.4705 2.5136 2.8892 2.9151 2.9928 3.1803 3.4072 3.6594 3.7782 3.7839 3.8233 3.9885 4.0188 4.2101 4.2803 4.5671 4.6802 4.8385 4.8767 4.9774 5.1871 5.2382 5.3004 5.4031 5.4942 5.6845 5.7098 5.8591 5.9294 6.0752 6.0917 6.2015 6.2679 6.3563 6.4789 6.6823 6.8915 7.0781 7.2047 7.5221 7.6952 7.7407 7.8769 7.9771 8.0106 8.0843 8.1713 8.2169 8.2997 8.3613 8.4455 8.4839 8.5431 8.6760 8.7581 8.8530 8.9312 8.9849 9.0935 9.2546 -21.0093 -18.3010 -13.7809 -10.8615 -9.8291 -8.0821 -6.7429 -6.4676 -5.8101 -5.7981 -5.7872 -5.4933 -4.9044 -4.4844 -4.4694 -4.4252 -4.2774 -3.8506 -3.6327 -3.6292 -3.6255 -3.3821 -2.9393 -2.9284 -2.9151 -2.9032 -2.9016 -2.8516 -2.5031 -2.5020 -2.5004 -2.4936 -2.4831 -2.4813 -2.4254 -2.4220 -2.4110 -2.3472 -2.3456 -2.3372 -2.3313 -2.3230 -2.3218 -2.2554 -2.2479 -2.2475 -2.0293 -2.0187 -2.0162 -1.9824 -1.9652 -1.9637 -1.9622 -1.9530 -1.9447 -1.9426 -1.9391 -1.9338 -1.9313 -1.9277 -1.9256 -1.7806 -1.7405 -1.7165 -1.7031 -1.6630 -1.5900 -1.5869 -1.5824 -1.5715 -1.5530 -1.5429 -1.4071 -1.4003 -1.3981 -1.3910 -1.3871 -1.3827 -1.3613 -1.3485 -1.3216 -1.1617 -1.1596 -1.1538 -1.0986 -1.0959 -1.0899 -1.0871 -1.0814 -1.0701 -0.9904 -0.9898 -0.9850 -0.8925 -0.8890 -0.8836 -0.8519 -0.8437 -0.8412 -0.8009 -0.7985 -0.7962 -0.7899 -0.7887 -0.7794 -0.7313 -0.7272 -0.7238 -0.6746 -0.6659 -0.6623 -0.6583 -0.6543 -0.6456 -0.5568 -0.5523 -0.5415 -0.4537 -0.4529 -0.4501 -0.4241 -0.4211 -0.4190 -0.4119 -0.4104 -0.4011 -0.3815 -0.3674 -0.3641 -0.3609 -0.3582 -0.3562 -0.3522 -0.3488 -0.3460 -0.3434 -0.3162 -0.3113 -0.2021 -0.2001 -0.1979 -0.1949 -0.1914 -0.1895 -0.1836 -0.1810 -0.1789 -0.1709 -0.1679 -0.1660 -0.1312 -0.1253 -0.1182 -0.0339 -0.0238 -0.0190 -0.0178 -0.0090 0.0180 0.0278 0.0373 0.0468 0.1191 0.1238 0.1284 0.1501 0.1510 0.1521 0.1537 0.1571 0.1592 0.1604 0.1631 0.1658 0.1940 0.2087 0.2178 0.2301 0.2383 0.2633 0.3169 0.3205 0.3236 0.3284 0.3315 0.3346 0.3416 0.3462 0.3648 0.4226 0.4267 0.4310 0.4386 0.4467 0.4590 0.5486 0.5522 0.5843 0.6489 0.6502 0.6540 0.6779 0.6809 0.6847 0.6910 0.6955 0.7015 0.7218 0.7250 0.7273 0.7395 0.7432 0.7450 0.7485 0.7490 0.7552 0.7619 0.7671 0.8217 0.8441 0.8457 0.8498 0.8770 0.8792 0.8864 0.8882 0.8910 0.8972 0.9308 0.9321 0.9351 0.9970 1.0015 1.0117 1.0379 1.0392 1.0489 1.0506 1.0552 1.0588 1.0771 1.0805 1.0865 1.0897 1.0938 1.1035 1.1278 1.1285 1.1335 1.2061 1.2086 1.2104 1.2135 1.2152 1.2162 1.2258 1.2318 1.2628 1.2650 1.2684 1.2768 1.2791 1.2851 1.3094 1.3136 1.3159 1.3168 1.3176 1.3201 1.4116 2.4710 2.4816 2.5114 2.6696 2.6854 2.8757 2.8810 2.8819 2.8907 2.8936 2.8965 3.0080 3.4769 3.4901 3.4997 3.5068 3.5251 3.5319 3.9476 4.0759 4.1175 4.2934 4.8315 4.8359 4.8439 4.8519 4.8658 4.8838 4.9034 4.9651 5.0450 5.2492 5.2904 5.4731 6.2942 6.5348 6.7081 6.7567 6.7764 6.7868 6.7993 6.8415 6.9020 7.0757 7.1723 7.2854 7.4719 7.5685 7.8164 7.8893 8.1288 8.2057 8.3121 8.4096 8.5590 8.5905 8.6374 8.6474 8.6708 8.6984 8.7270 8.8499 8.8947 9.1349 9.2003 9.3116</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 0.98616 0.68518 0.43770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.98946 0.53438 0.50900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99994 0.99313 0.62774 0.45257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-20.9901 -18.2911 -13.7757 -10.8591 -9.8132 -8.0654 -6.7973 -6.6841 -6.4207 -5.5401 -5.2630 -4.8955 -4.3222 -4.1726 -4.1715 -4.1699 -4.1528 -4.1473 -4.1104 -3.8429 -3.5602 -3.3595 -3.0462 -3.0441 -3.0416 -3.0362 -3.0301 -2.9678 -2.6417 -2.3208 -2.3189 -2.3164 -2.2651 -2.2620 -2.2607 -1.8909 -1.8541 -1.8305 -1.8280 -1.8194 -1.8132 -1.7400 -1.6799 -1.6789 -1.6266 -1.6223 -1.6213 -1.6086 -1.5789 -1.5013 -1.4993 -1.4838 -1.2741 -1.2580 -1.2294 -1.2256 -1.2072 -1.2033 -1.1615 -1.1611 -1.1469 -1.1457 -1.1427 -1.1199 -1.1141 -1.1109 -1.0520 -1.0518 -1.0340 -1.0288 -1.0206 -0.8758 -0.8477 -0.7983 -0.7948 -0.7921 -0.7894 -0.7826 -0.7512 -0.6496 -0.6377 -0.5982 -0.5961 -0.5934 -0.5922 -0.5918 -0.5901 -0.5867 -0.5847 -0.5824 -0.5789 -0.5514 -0.5435 -0.3485 -0.3462 -0.3388 -0.2126 -0.2091 -0.2026 -0.2011 -0.1998 -0.1962 -0.1902 -0.1895 -0.1854 -0.1667 -0.1646 -0.1598 -0.1371 -0.1362 -0.1112 -0.0744 -0.0246 -0.0230 -0.0213 -0.0193 -0.0188 -0.0168 -0.0092 0.0214 0.0234 0.0276 0.0842 0.1311 0.1313 0.1542 0.1562 0.1601 0.1647 0.1673 0.1815 0.2168 0.2192 0.2497 0.2506 0.2623 0.2680 0.2691 0.3392 0.3505 0.3630 0.3700 0.3750 0.3846 0.3898 0.3999 0.4352 0.4354 0.4584 0.4587 0.5522 0.5607 0.5641 0.5793 0.5918 0.5955 0.5964 0.6005 0.6354 0.6368 0.6376 0.6404 0.6443 0.6652 0.7840 0.7961 0.8009 0.8942 0.8952 0.8985 0.9273 0.9298 0.9311 0.9398 0.9413 0.9440 0.9927 0.9951 1.0049 1.0079 1.0149 1.0240 1.0351 1.0664 1.1868 1.1938 1.2026 1.2050 1.2069 1.2208 1.2235 1.2240 1.2351 1.2393 1.2769 1.2776 1.4116 1.4209 1.4250 1.4577 1.4606 1.4700 1.4826 1.4836 1.5064 1.5659 1.5712 1.5963 1.6207 1.6265 1.6283 1.6419 1.6457 1.6655 1.6691 1.6711 1.6730 1.6797 1.6844 1.6864 1.6977 1.7098 1.7529 1.7757 1.7764 1.7814 1.8071 1.8078 1.8130 1.8188 1.8328 1.8351 1.8490 1.8659 1.8717 1.8954 1.8969 1.8978 1.9046 1.9070 1.9100 1.9107 1.9126 1.9235 1.9258 1.9329 1.9357 1.9458 1.9463 1.9606 1.9628 1.9696 1.9707 1.9871 1.9890 1.9955 1.9990 2.0204 2.0228 2.0253 2.0398 2.0416 2.1430 2.1449 2.1467 2.2557 2.2608 2.2748 2.2830 2.3681 2.3727 2.3739 2.7009 2.7130 2.7175 2.7476 2.7611 2.7675 2.7836 2.7990 3.0617 3.9144 3.9696 3.9904 4.0735 4.5817 4.5844 4.6041 4.6175 4.6277 4.6378 4.6468 4.6474 4.6557 4.6783 4.7876 5.1053 5.7666 6.3472 6.4674 6.5480 6.6494 6.7151 6.8937 6.9291 6.9589 6.9984 7.1471 7.1648 7.2301 7.2308 7.2283 7.6072 7.6848 7.8518 7.8768 7.8950 8.0376 8.0387 8.2686 8.3244 8.3611 8.4731 8.6107 8.7439 8.8190 8.8837 8.9874 9.0473 9.0567 9.3649 9.3884 9.4755 9.6748 9.8376 9.8640 -20.9902 -18.2911 -13.7763 -10.8558 -9.8133 -8.0714 -6.7259 -6.5007 -6.3618 -5.5816 -5.4519 -5.0038 -4.8822 -4.6906 -4.6748 -4.3163 -4.1683 -3.8358 -3.4948 -3.4761 -3.3544 -3.2953 -3.2915 -3.2545 -2.6765 -2.5675 -2.5560 -2.5516 -2.4811 -2.4721 -2.4050 -2.2664 -2.2609 -2.1238 -2.1037 -2.0905 -2.0867 -2.0331 -1.8217 -1.7969 -1.7614 -1.7569 -1.7334 -1.7029 -1.6792 -1.6482 -1.6161 -1.5942 -1.5733 -1.5133 -1.5108 -1.4962 -1.4906 -1.4727 -1.4203 -1.4126 -1.3962 -1.3454 -1.3096 -1.3019 -1.2520 -1.2466 -1.2294 -1.2090 -1.0668 -1.0126 -0.9971 -0.9918 -0.9794 -0.9513 -0.9476 -0.9424 -0.9349 -0.9254 -0.8393 -0.8280 -0.7737 -0.7555 -0.7416 -0.7064 -0.6664 -0.6071 -0.6008 -0.5596 -0.5420 -0.5348 -0.5101 -0.4970 -0.4909 -0.4503 -0.4329 -0.4281 -0.3913 -0.3802 -0.3728 -0.3370 -0.2407 -0.2335 -0.1964 -0.1845 -0.1814 -0.1704 -0.1600 -0.1494 -0.1216 -0.0976 -0.0834 -0.0683 -0.0107 -0.0018 0.0421 0.0616 0.0647 0.0723 0.0808 0.0879 0.0997 0.1118 0.1293 0.1322 0.1443 0.1614 0.1730 0.2052 0.2127 0.2218 0.2409 0.2569 0.2642 0.2786 0.2840 0.3127 0.3152 0.3190 0.3239 0.3277 0.3384 0.3539 0.3660 0.3743 0.3762 0.3859 0.3906 0.3961 0.4121 0.4207 0.4534 0.4682 0.4759 0.4794 0.4859 0.4978 0.5144 0.5443 0.5580 0.5626 0.5701 0.5758 0.5812 0.5839 0.5925 0.6194 0.6306 0.6396 0.6495 0.7149 0.7188 0.8075 0.8592 0.8750 0.8794 0.9061 0.9231 0.9253 0.9319 0.9428 0.9632 0.9688 0.9799 0.9913 0.9987 1.0079 1.0118 1.0652 1.0986 1.1205 1.1389 1.1574 1.1612 1.2055 1.2326 1.2466 1.2632 1.2670 1.2727 1.2796 1.2996 1.3044 1.3094 1.3209 1.3289 1.3427 1.3719 1.3768 1.3860 1.3948 1.4056 1.4266 1.4449 1.4496 1.4679 1.4752 1.4842 1.4954 1.5172 1.5235 1.5440 1.5556 1.5620 1.5708 1.5725 1.5957 1.6070 1.6103 1.6216 1.6723 1.7610 1.7774 1.7874 1.7902 1.8022 1.8069 1.8187 1.8334 1.8549 1.8669 1.8689 1.8776 1.8992 1.9048 1.9151 1.9171 1.9312 1.9429 1.9593 1.9655 1.9845 2.0037 2.0155 2.0248 2.0278 2.0328 2.0384 2.0419 2.0480 2.0550 2.0600 2.0703 2.0826 2.1392 2.1464 2.1671 2.1840 2.1888 2.1942 2.2006 2.2034 2.3323 2.3338 2.4018 2.4291 2.4686 2.4763 2.6080 2.7905 2.9259 2.9334 3.0842 3.2783 3.3119 3.3588 3.5422 3.7300 3.8871 4.0180 4.0794 4.1729 4.2645 4.3963 4.4832 4.6037 4.8884 5.1577 5.1854 5.2934 5.3696 5.4954 5.5955 5.7746 5.8146 5.9342 5.9885 6.0614 6.1521 6.3587 6.4391 6.5517 6.7107 6.9133 6.9774 7.4067 7.5207 7.7291 7.8260 7.9455 8.2989 8.3716 8.4073 8.4498 8.5205 8.6698 8.7319 8.7970 8.8314 8.9399 9.0018 9.0591 9.1398 9.2069 9.2806 9.4385 9.5634 9.6317 9.6700 9.7152 9.8873 -20.9902 -18.2911 -13.7757 -10.8594 -9.8132 -8.0652 -6.7264 -6.5021 -6.3591 -5.5610 -5.4659 -5.0071 -4.8947 -4.6914 -4.6646 -4.3257 -4.1645 -3.8430 -3.4804 -3.4597 -3.3824 -3.2953 -3.2912 -3.2489 -2.6776 -2.5656 -2.5554 -2.5520 -2.4816 -2.4718 -2.4046 -2.2667 -2.2631 -2.1273 -2.1112 -2.0903 -2.0753 -2.0395 -1.8261 -1.7947 -1.7685 -1.7471 -1.7378 -1.7016 -1.6787 -1.6471 -1.6164 -1.5878 -1.5713 -1.5165 -1.5105 -1.4979 -1.4922 -1.4785 -1.4245 -1.4037 -1.3956 -1.3448 -1.3078 -1.3023 -1.2508 -1.2462 -1.2310 -1.2136 -1.0665 -1.0139 -0.9975 -0.9904 -0.9788 -0.9501 -0.9482 -0.9424 -0.9315 -0.9273 -0.8409 -0.8285 -0.7735 -0.7528 -0.7369 -0.7054 -0.6692 -0.6074 -0.6007 -0.5573 -0.5425 -0.5379 -0.5091 -0.4941 -0.4908 -0.4469 -0.4331 -0.4297 -0.3917 -0.3776 -0.3710 -0.3394 -0.2416 -0.2331 -0.1997 -0.1841 -0.1812 -0.1697 -0.1598 -0.1516 -0.1248 -0.0977 -0.0787 -0.0650 -0.0111 -0.0030 0.0435 0.0595 0.0652 0.0737 0.0815 0.0882 0.0968 0.1107 0.1246 0.1378 0.1419 0.1629 0.1723 0.2059 0.2133 0.2209 0.2392 0.2561 0.2626 0.2799 0.2849 0.3124 0.3151 0.3172 0.3256 0.3291 0.3369 0.3534 0.3647 0.3747 0.3807 0.3818 0.3890 0.4016 0.4122 0.4186 0.4508 0.4696 0.4743 0.4817 0.4879 0.5037 0.5184 0.5440 0.5588 0.5654 0.5689 0.5781 0.5813 0.5839 0.5898 0.6165 0.6312 0.6443 0.6490 0.7143 0.7184 0.7982 0.8576 0.8716 0.8812 0.9063 0.9204 0.9259 0.9307 0.9462 0.9556 0.9690 0.9814 0.9908 1.0002 1.0048 1.0096 1.0647 1.0991 1.1195 1.1385 1.1565 1.1608 1.2065 1.2302 1.2530 1.2613 1.2701 1.2738 1.2810 1.2937 1.3026 1.3110 1.3200 1.3274 1.3459 1.3715 1.3787 1.3842 1.3951 1.4068 1.4286 1.4464 1.4549 1.4674 1.4741 1.4811 1.4935 1.5172 1.5220 1.5442 1.5581 1.5623 1.5700 1.5756 1.5941 1.6055 1.6101 1.6228 1.6716 1.7599 1.7785 1.7871 1.7894 1.8026 1.8082 1.8203 1.8332 1.8526 1.8675 1.8691 1.8764 1.9005 1.9036 1.9142 1.9156 1.9314 1.9427 1.9558 1.9659 1.9862 2.0076 2.0151 2.0216 2.0272 2.0371 2.0380 2.0412 2.0478 2.0571 2.0591 2.0709 2.0823 2.1372 2.1471 2.1672 2.1860 2.1878 2.1939 2.2010 2.2039 2.3316 2.3341 2.4107 2.4203 2.4733 2.4768 2.6108 2.7900 2.9250 2.9327 3.0807 3.2846 3.3222 3.3414 3.5328 3.7227 3.8717 3.9967 4.1096 4.1280 4.3266 4.3760 4.4845 4.6017 4.8755 5.1541 5.1884 5.2946 5.3702 5.4749 5.6252 5.8076 5.8225 5.8964 6.0186 6.0435 6.1779 6.3548 6.3924 6.5758 6.6894 6.9153 7.2755 7.3767 7.5883 7.6730 7.8897 7.9724 8.1554 8.3630 8.4175 8.4385 8.5954 8.6076 8.7080 8.7966 8.8079 8.8408 9.0011 9.0809 9.1691 9.2069 9.2560 9.2736 9.4720 9.5886 9.6466 9.7036 9.7370 -20.9902 -18.2912 -13.7763 -10.8556 -9.8134 -8.0716 -6.7257 -6.5016 -6.3602 -5.5726 -5.4588 -5.0043 -4.8913 -4.6869 -4.6720 -4.3154 -4.1723 -3.8366 -3.4781 -3.4671 -3.3742 -3.2973 -3.2911 -3.2536 -2.6769 -2.5657 -2.5543 -2.5514 -2.4826 -2.4702 -2.4039 -2.2679 -2.2621 -2.1267 -2.1055 -2.0973 -2.0854 -2.0356 -1.8289 -1.7939 -1.7618 -1.7523 -1.7346 -1.6983 -1.6751 -1.6472 -1.6211 -1.5894 -1.5710 -1.5168 -1.5100 -1.4975 -1.4930 -1.4733 -1.4171 -1.4131 -1.3959 -1.3436 -1.3097 -1.3023 -1.2493 -1.2439 -1.2312 -1.2135 -1.0664 -1.0150 -0.9973 -0.9906 -0.9802 -0.9507 -0.9475 -0.9393 -0.9363 -0.9275 -0.8380 -0.8261 -0.7740 -0.7538 -0.7414 -0.7051 -0.6685 -0.6082 -0.5991 -0.5525 -0.5447 -0.5342 -0.5110 -0.4950 -0.4914 -0.4491 -0.4329 -0.4282 -0.3922 -0.3768 -0.3726 -0.3395 -0.2417 -0.2341 -0.1971 -0.1842 -0.1816 -0.1699 -0.1591 -0.1517 -0.1249 -0.0982 -0.0820 -0.0611 -0.0117 -0.0042 0.0426 0.0613 0.0688 0.0727 0.0806 0.0862 0.1015 0.1110 0.1248 0.1330 0.1419 0.1604 0.1695 0.2053 0.2138 0.2206 0.2427 0.2559 0.2596 0.2785 0.2849 0.3111 0.3141 0.3193 0.3270 0.3291 0.3365 0.3539 0.3647 0.3758 0.3775 0.3864 0.3914 0.4003 0.4117 0.4176 0.4510 0.4693 0.4756 0.4811 0.4845 0.5011 0.5213 0.5448 0.5591 0.5654 0.5689 0.5789 0.5798 0.5842 0.5924 0.6158 0.6276 0.6456 0.6524 0.7148 0.7187 0.7958 0.8564 0.8727 0.8827 0.9085 0.9239 0.9266 0.9297 0.9436 0.9613 0.9695 0.9807 0.9917 0.9964 1.0054 1.0086 1.0642 1.0986 1.1191 1.1355 1.1564 1.1625 1.2058 1.2292 1.2510 1.2580 1.2702 1.2757 1.2817 1.2958 1.3013 1.3127 1.3219 1.3293 1.3413 1.3715 1.3762 1.3871 1.3960 1.4104 1.4258 1.4442 1.4526 1.4664 1.4757 1.4868 1.4952 1.5153 1.5241 1.5413 1.5559 1.5634 1.5688 1.5750 1.5974 1.6058 1.6106 1.6221 1.6697 1.7592 1.7782 1.7867 1.7891 1.8042 1.8085 1.8171 1.8329 1.8545 1.8676 1.8690 1.8797 1.8974 1.9049 1.9146 1.9156 1.9318 1.9409 1.9566 1.9642 1.9863 2.0065 2.0125 2.0232 2.0286 2.0350 2.0389 2.0415 2.0465 2.0580 2.0592 2.0706 2.0835 2.1353 2.1466 2.1673 2.1840 2.1886 2.1951 2.2020 2.2048 2.3316 2.3344 2.4166 2.4173 2.4686 2.4774 2.6090 2.7897 2.9251 2.9296 3.0785 3.2874 3.3157 3.3468 3.5460 3.7230 3.8817 4.0107 4.0500 4.1775 4.2919 4.4251 4.4985 4.5973 4.8580 5.1612 5.1903 5.2891 5.3799 5.5024 5.5811 5.7973 5.8345 5.9409 6.0273 6.0441 6.1587 6.3591 6.4251 6.5151 6.5668 6.9261 7.1848 7.4802 7.5592 7.6705 7.9069 8.0580 8.1118 8.2727 8.3690 8.4106 8.5214 8.6190 8.6991 8.7882 8.7980 8.9123 8.9528 9.0368 9.0984 9.2046 9.2050 9.2520 9.4816 9.5628 9.6488 9.6995 9.7314 -20.9902 -18.2911 -13.7763 -10.8558 -9.8134 -8.0714 -6.7219 -6.4480 -5.8330 -5.8239 -5.8076 -5.4705 -4.8874 -4.4897 -4.4743 -4.4235 -4.2620 -3.8331 -3.5442 -3.5396 -3.5357 -3.3600 -2.8193 -2.8085 -2.7540 -2.6917 -2.6893 -2.6646 -2.1574 -2.1562 -2.1556 -2.1509 -2.1386 -2.1365 -2.0000 -1.9945 -1.9750 -1.9461 -1.9382 -1.9357 -1.9299 -1.9191 -1.9174 -1.8932 -1.8739 -1.8674 -1.7221 -1.6137 -1.5269 -1.5241 -1.5195 -1.5080 -1.5065 -1.4748 -1.3860 -1.3842 -1.3723 -1.3081 -1.2998 -1.2981 -1.2885 -1.2870 -1.2659 -1.1263 -1.1136 -1.1068 -1.0535 -1.0516 -1.0506 -1.0333 -1.0255 -1.0239 -0.7861 -0.7816 -0.7795 -0.7761 -0.7706 -0.7678 -0.7611 -0.7504 -0.7435 -0.5752 -0.5724 -0.5678 -0.5660 -0.5614 -0.5552 -0.4911 -0.4890 -0.4854 -0.3756 -0.3719 -0.3687 -0.2800 -0.2788 -0.2776 -0.2304 -0.2257 -0.2225 -0.1447 -0.1435 -0.1415 -0.1334 -0.1322 -0.1236 -0.0739 -0.0702 -0.0631 -0.0268 -0.0202 -0.0192 -0.0149 -0.0101 -0.0026 0.1471 0.1548 0.1620 0.1750 0.1766 0.2136 0.2574 0.2599 0.2619 0.2641 0.2733 0.2748 0.2790 0.2833 0.2852 0.2973 0.3028 0.3076 0.3839 0.3902 0.3930 0.4307 0.4327 0.4360 0.4395 0.4414 0.4433 0.4473 0.4555 0.4611 0.4770 0.4808 0.4835 0.5117 0.5143 0.5170 0.5261 0.5288 0.5433 0.5966 0.5983 0.6006 0.6054 0.6412 0.6474 0.6688 0.6959 0.7112 0.7474 0.7504 0.7545 0.7576 0.7608 0.7620 0.7649 0.7805 0.7834 0.7933 0.8191 0.8486 0.8884 0.8915 0.8957 0.9148 0.9230 0.9251 0.9302 0.9334 0.9383 0.9422 0.9476 0.9719 0.9773 0.9812 0.9867 0.9989 1.0038 1.0340 1.1694 1.1771 1.1792 1.2331 1.2383 1.2903 1.3503 1.3622 1.3772 1.3786 1.3798 1.3884 1.3909 1.3938 1.3992 1.4350 1.4379 1.4413 1.5240 1.5261 1.5335 1.5381 1.5393 1.5403 1.5564 1.5593 1.5753 1.6094 1.6109 1.6208 1.6239 1.6256 1.6282 1.6310 1.6332 1.6497 1.6854 1.6888 1.7279 1.7365 1.7377 1.7542 1.7913 1.7936 1.8065 1.8210 1.8232 1.8303 1.8903 1.8925 1.8944 1.8966 1.8988 1.9006 1.9047 1.9086 1.9121 1.9147 1.9176 2.0316 2.0372 2.0385 2.0514 2.0546 2.0560 2.0605 2.0645 2.0658 2.1012 2.1032 2.1111 2.1412 2.1837 2.1871 2.1917 2.1949 2.1957 2.2144 2.9054 2.9207 2.9594 3.0976 3.1053 3.3969 3.4256 3.4279 3.4389 3.4420 3.4429 3.4544 3.8665 3.9156 3.9217 3.9350 3.9514 3.9557 4.1370 4.3432 4.3853 4.5563 5.0917 5.1003 5.1066 5.1198 5.1385 5.1556 5.1741 5.2622 5.5387 5.9693 6.4938 6.8592 6.9040 6.9595 6.9808 6.9920 7.0303 7.0866 7.2957 7.4568 7.5469 7.7259 7.9126 8.0062 8.0909 8.2517 8.4476 8.7479 8.7881 8.9000 8.9262 8.9693 9.0267 9.0313 9.0763 9.2992 9.4431 9.5594 9.6279 9.6613 9.7026 9.7877 9.8689 9.9095</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 0.99986 0.99984 0.99961 0.99899 0.99233 0.98975 0.95185 0.80648 0.72342 0.29941 0.27615 0.26185 0.16947 0.14156 0.11273 0.10598 0.09063 0.03220 0.02525 0.01093 0.00771 0.00187 0.00172 0.00016 0.00011 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 1.00000 0.99995 0.99987 0.99900 0.99175 0.91664 0.79374 0.76585 0.62253 0.24109 0.16661 0.07275 0.06088 0.01350 0.00285 0.00020 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 0.99994 0.99983 0.99872 0.99196 0.93258 0.78473 0.76318 0.64552 0.22161 0.18109 0.07926 0.06979 0.01317 0.00293 0.00037 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 0.99992 0.99982 0.99923 0.99231 0.91948 0.78405 0.76368 0.58454 0.26805 0.16549 0.07658 0.06974 0.01252 0.00381 0.00033 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99988 0.99857 0.99800 0.99456 0.38760 0.34933 0.31702 0.28016 0.24604 0.22009 0.16731 0.12589 0.09481 0.07584 0.05811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">0.015872 -0.014223 0.186263 -0.010738 -0.000845 0.215318 0.008658 0.016538 0.200955 -0.011464 -0.001990 0.209526 0.009555 0.014463 0.207140 -0.001581 0.004507 0.188114 0.002147 0.007926 0.196387 0.013284 0.003545 0.189876 -0.022101 -0.008475 0.172520 -0.003752 0.006244 0.185805 -0.015030 -0.011902 0.196187 0.013895 -0.020666 0.213146 -0.025143 -0.039167 -0.150603 -0.007444 -0.000556 -0.165862 -0.014090 0.003657 -0.153899 0.010810 -0.005516 -0.155180 -0.017058 0.047908 -0.179552 0.012292 -0.001633 -0.148732 0.010477 0.057246 -0.108319 0.034566 -0.042987 -0.092215 -0.051932 0.018216 -0.115403 -0.004016 0.005971 -0.162725 -0.008304 0.000997 -0.149781 0.048194 -0.001659 -0.153667 -0.007761 0.001849 0.004482 -0.002421 -0.009814 0.018017 -0.002410 -0.001423 0.019383 -0.007902 0.001749 0.008382 0.006658 0.004347 0.030788 0.008910 0.008651 0.001813 -0.010501 -0.005386 0.015446 0.009255 -0.001815 0.019384 0.010145 0.010786 0.023325 0.002476 0.000419 0.027432 -0.004225 -0.007031 0.006330 -0.004815 -0.001941 0.017000 0.008313 0.001377 0.007348 -0.011074 -0.016886 -0.029121 0.004084 0.002600 -0.001707 -0.009236 -0.004784 0.000694 0.002659 0.004404 -0.003082 -0.000015 -0.004879 0.007640 -0.011621 0.003192 0.000806 0.011199 0.010647 -0.123954 -0.000840 0.000533 0.016736 -0.002210 0.008349 -0.025410 0.000114 0.004261 -0.003785 -0.009220 0.003833 -0.024363 -0.002357 -0.013623 -0.070571 0.021028 0.004801 -0.105272 0.006931 0.009738 -0.054694 0.018552 -0.007746 -0.068418 -0.007598 -0.007019 -0.058119 0.012213 -0.006774 -0.082018 0.005150 0.016069 -0.057364 -0.102508 0.152353 -0.239971 -0.016896 -0.024889 -0.062810 0.019962 -0.001471 -0.061823 0.092244 -0.061491 0.084063 -0.013379 -0.110584 0.138115 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-320.01055079</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-319.94550521</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-319.97802800</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8843</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2707683E-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="0.71834583"
                        xFract="0.00004848"
                        y3="1.24348783"
                        yFract="0.16661331"
                        z3="4.03478169"
                        zFract="0.20173908"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.86872855"
                        xFract="0.33259882"
                        y3="0.00420335"
                        yFract="0.0005632"
                        z3="4.03542909"
                        zFract="0.20177145"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.86883331"
                        xFract="0.16589989"
                        y3="2.49263843"
                        yFract="0.33398537"
                        z3="4.02889224"
                        zFract="0.20144461"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02796586"
                        xFract="0.4998894"
                        y3="1.24702706"
                        yFract="0.16708753"
                        z3="4.03002724"
                        zFract="0.20150136"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18143697"
                        xFract="0.83351433"
                        y3="-0.00294823"
                        yFract="-0.00039503"
                        z3="4.03490728"
                        zFract="0.20174536"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17779155"
                        xFract="0.6663783"
                        y3="2.48551586"
                        yFract="0.33303103"
                        z3="4.02836442"
                        zFract="0.20141822"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.88387279"
                        xFract="0.00115512"
                        y3="4.9777722"
                        yFract="0.66696521"
                        z3="4.06693761"
                        zFract="0.20334688"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.01580595"
                        xFract="0.33120216"
                        y3="3.74389788"
                        yFract="0.50164"
                        z3="4.05523627"
                        zFract="0.20276181"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.01648633"
                        xFract="0.16626203"
                        y3="6.20707701"
                        yFract="0.83167816"
                        z3="4.06857884"
                        zFract="0.20342894"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.1763673"
                        xFract="0.49903723"
                        y3="4.98088753"
                        yFract="0.66738263"
                        z3="4.02871733"
                        zFract="0.20143587"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33130634"
                        xFract="0.8324412"
                        y3="3.73675293"
                        yFract="0.50068265"
                        z3="4.03058934"
                        zFract="0.20152947"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33540285"
                        xFract="0.66655859"
                        y3="6.21991708"
                        yFract="0.83339858"
                        z3="4.03511279"
                        zFract="0.20175564"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.60919105"
                        xFract="0.99692053"
                        y3="0.03089022"
                        yFract="0.00413894"
                        z3="6.02712637"
                        zFract="0.30135632"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.14857591"
                        xFract="0.16576918"
                        y3="1.24706709"
                        yFract="0.16709289"
                        z3="6.03967469"
                        zFract="0.30198373"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29948796"
                        xFract="0.33379114"
                        y3="2.46455405"
                        yFract="0.33022238"
                        z3="6.0092768"
                        zFract="0.30046384"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.30600898"
                        xFract="0.49942129"
                        y3="0.00354835"
                        yFract="0.00047544"
                        z3="6.04018617"
                        zFract="0.30200931"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45853051"
                        xFract="0.66564841"
                        y3="1.25061392"
                        yFract="0.16756813"
                        z3="6.03474559"
                        zFract="0.30173728"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.61377185"
                        xFract="0.83249155"
                        y3="2.49319529"
                        yFract="0.33405999"
                        z3="6.03626967"
                        zFract="0.30181348"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.74576765"
                        xFract="0.99754422"
                        y3="3.72223978"
                        yFract="0.49873806"
                        z3="6.01825286"
                        zFract="0.30091264"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29615858"
                        xFract="0.16425013"
                        y3="4.98946371"
                        yFract="0.66853174"
                        z3="6.17756398"
                        zFract="0.3088782"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.48066226"
                        xFract="0.33442246"
                        y3="6.23303526"
                        yFract="0.83515627"
                        z3="6.02639133"
                        zFract="0.30131957"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.48493336"
                        xFract="0.50277374"
                        y3="3.72751539"
                        yFract="0.49944493"
                        z3="5.99885673"
                        zFract="0.29994284"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.61557212"
                        xFract="0.66598123"
                        y3="4.98175181"
                        yFract="0.66749843"
                        z3="6.0354759"
                        zFract="0.30177379"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.75151693"
                        xFract="0.82962926"
                        y3="6.23860265"
                        yFract="0.83590224"
                        z3="6.03195147"
                        zFract="0.30159757"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.69017701"
                        xFract="0.22493621"
                        y3="3.03403399"
                        yFract="0.40652626"
                        z3="8.51636111"
                        zFract="0.42581806"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.49007492"
                        xFract="0.48225884"
                        y3="2.31058831"
                        yFract="0.30959272"
                        z3="9.69117645"
                        zFract="0.48455882"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.77487815"
                        xFract="0.47410404"
                        y3="4.65765652"
                        yFract="0.62407333"
                        z3="10.41790724"
                        zFract="0.52089536"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.96430225"
                        xFract="0.49977911"
                        y3="4.60250641"
                        yFract="0.61668383"
                        z3="8.64821842"
                        zFract="0.43241092"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.81264905"
                        xFract="0.75096216"
                        y3="2.32256905"
                        yFract="0.311198"
                        z3="10.56883708"
                        zFract="0.52844185"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.9122013"
                        xFract="0.79943019"
                        y3="3.50358492"
                        yFract="0.46944078"
                        z3="9.80818922"
                        zFract="0.49040946"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.02781035"
                        xFract="0.77433471"
                        y3="2.34636601"
                        yFract="0.31438652"
                        z3="8.7858835"
                        zFract="0.43929417"/>
                  <atom elementType="C"
                        id="a56"
                        x3="4.52551809"
                        xFract="0.27408402"
                        y3="3.74727584"
                        yFract="0.50209261"
                        z3="8.66761517"
                        zFract="0.43338076"/>
                  <atom elementType="C"
                        id="a57"
                        x3="6.82364246"
                        xFract="0.52522267"
                        y3="3.97908985"
                        yFract="0.53315306"
                        z3="9.54963404"
                        zFract="0.4774817"/>
                  <atom elementType="C"
                        id="a58"
                        x3="7.9571548"
                        xFract="0.72411142"
                        y3="2.97365145"
                        yFract="0.39843568"
                        z3="9.69105757"
                        zFract="0.48455288"/>
                  <atom elementType="N"
                        id="a59"
                        x3="5.54286107"
                        xFract="0.42316371"
                        y3="3.28410795"
                        yFract="0.44003334"
                        z3="9.40079472"
                        zFract="0.47003974"/>
                  <atom elementType="O"
                        id="a60"
                        x3="4.49671859"
                        xFract="0.19233233"
                        y3="4.91767105"
                        yFract="0.65891233"
                        z3="8.19177858"
                        zFract="0.40958893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" 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 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" 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 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" 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 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a56" 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 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" 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>
