<?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">2022-04-07T18:40:50.000</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="0.71983779"
                        xFract="0.00035339"
                        y3="1.2415207"
                        yFract="0.16634974"
                        z3="4.032718"
                        zFract="0.2016359"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18773994"
                        xFract="0.334199"
                        y3="7.4610652"
                        yFract="0.9996984"
                        z3="4.0324442"
                        zFract="0.20162221"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87592299"
                        xFract="0.16689282"
                        y3="2.49009699"
                        yFract="0.33364485"
                        z3="4.0282994"
                        zFract="0.20141497"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03150052"
                        xFract="0.50035039"
                        y3="1.24626826"
                        yFract="0.16698586"
                        z3="4.0268726"
                        zFract="0.20134363"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18844075"
                        xFract="0.83408642"
                        y3="0.00064334"
                        yFract="0.0000862"
                        z3="4.0300932"
                        zFract="0.20150466"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17733944"
                        xFract="0.66523831"
                        y3="2.50174894"
                        yFract="0.33520608"
                        z3="4.0628844"
                        zFract="0.20314422"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87857709"
                        xFract="0.00083096"
                        y3="4.97343834"
                        yFract="0.66638452"
                        z3="4.0335286"
                        zFract="0.20167643"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04903548"
                        xFract="0.33567597"
                        y3="3.73467422"
                        yFract="0.50040413"
                        z3="4.0673274"
                        zFract="0.20336637"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.0320163"
                        xFract="0.16739643"
                        y3="6.21704294"
                        yFract="0.83301348"
                        z3="4.0334284"
                        zFract="0.20167142"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17874346"
                        xFract="0.50048511"
                        y3="4.96339122"
                        yFract="0.66503832"
                        z3="4.0672982"
                        zFract="0.20336491"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33691997"
                        xFract="0.83341359"
                        y3="3.7319616"
                        yFract="0.50004067"
                        z3="4.0296172"
                        zFract="0.20148086"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33941085"
                        xFract="0.66702519"
                        y3="6.21989438"
                        yFract="0.83339554"
                        z3="4.0325506"
                        zFract="0.20162753"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00309835"
                        xFract="0.00026555"
                        y3="0.00140273"
                        yFract="0.00018795"
                        z3="6.0375946"
                        zFract="0.30187973"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.16189319"
                        xFract="0.16752514"
                        y3="1.24392269"
                        yFract="0.16667158"
                        z3="6.0342538"
                        zFract="0.30171269"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30029125"
                        xFract="0.33308278"
                        y3="2.47651876"
                        yFract="0.33182552"
                        z3="6.0099928"
                        zFract="0.30049964"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.6234593"
                        xFract="0.50071309"
                        y3="7.46230948"
                        yFract="0.99986512"
                        z3="6.0309906"
                        zFract="0.30154953"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46580792"
                        xFract="0.66860275"
                        y3="1.21912045"
                        yFract="0.16334836"
                        z3="6.0118652"
                        zFract="0.30059326"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64761724"
                        xFract="0.83752123"
                        y3="2.47674101"
                        yFract="0.3318553"
                        z3="6.0165566"
                        zFract="0.30082783"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16507565"
                        xFract="0.00122813"
                        y3="3.73168919"
                        yFract="0.50000417"
                        z3="6.0301026"
                        zFract="0.30150513"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30064747"
                        xFract="0.16488876"
                        y3="4.98770603"
                        yFract="0.66829623"
                        z3="6.028585"
                        zFract="0.30142925"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46310569"
                        xFract="0.33173537"
                        y3="6.24273556"
                        yFract="0.836456"
                        z3="6.0227252"
                        zFract="0.30113626"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46518894"
                        xFract="0.5008048"
                        y3="3.72270664"
                        yFract="0.49880061"
                        z3="6.1956468"
                        zFract="0.30978234"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.65027091"
                        xFract="0.669779"
                        y3="4.98516388"
                        yFract="0.66795561"
                        z3="6.0198982"
                        zFract="0.30099491"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.7810943"
                        xFract="0.83427525"
                        y3="6.22048323"
                        yFract="0.83347444"
                        z3="6.0370864"
                        zFract="0.30185432"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.02657397"
                        xFract="0.28808518"
                        y3="0.94203835"
                        yFract="0.12622249"
                        z3="8.653029"
                        zFract="0.43265145"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.99332354"
                        xFract="0.09443297"
                        y3="2.04297144"
                        yFract="0.27373508"
                        z3="9.5934102"
                        zFract="0.47967051"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.15727236"
                        xFract="0.30079039"
                        y3="0.97876861"
                        yFract="0.13114393"
                        z3="10.4339904"
                        zFract="0.52169952"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.01609775"
                        xFract="0.24016944"
                        y3="3.37116445"
                        yFract="0.45169793"
                        z3="10.2898642"
                        zFract="0.51449321"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.87000263"
                        xFract="0.22769132"
                        y3="3.30437658"
                        yFract="0.44274911"
                        z3="8.5206762"
                        zFract="0.42603381"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.52103811"
                        xFract="0.54138501"
                        y3="1.48166357"
                        yFract="0.19852617"
                        z3="8.3721834"
                        zFract="0.41860917"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.6747518"
                        xFract="0.56379175"
                        y3="1.41344632"
                        yFract="0.18938583"
                        z3="10.1560256"
                        zFract="0.50780128"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.92376136"
                        xFract="0.60870477"
                        y3="2.9063942"
                        yFract="0.38942397"
                        z3="11.0630362"
                        zFract="0.55315181"/>
                  <atom elementType="C"
                        id="a57"
                        x3="2.99893043"
                        xFract="0.24072888"
                        y3="1.60102841"
                        yFract="0.21451971"
                        z3="9.5387766"
                        zFract="0.47693883"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.05922424"
                        xFract="0.29071566"
                        y3="2.69137688"
                        yFract="0.36061408"
                        z3="9.4229262"
                        zFract="0.47114631"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.47236834"
                        xFract="0.49542964"
                        y3="2.08332395"
                        yFract="0.27914186"
                        z3="9.3030336"
                        zFract="0.46515168"/>
                  <atom elementType="C"
                        id="a60"
                        x3="6.51110539"
                        xFract="0.54391477"
                        y3="3.15874959"
                        yFract="0.42323674"
                        z3="9.2076308"
                        zFract="0.46038154"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.77145751"
                        xFract="0.53019332"
                        y3="3.81450774"
                        yFract="0.51110092"
                        z3="8.1942942"
                        zFract="0.40971471"/>
                  <atom elementType="O"
                        id="a62"
                        x3="7.20079127"
                        xFract="0.60207213"
                        y3="3.48522705"
                        yFract="0.46698103"
                        z3="10.326853"
                        zFract="0.51634265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O2">
                  <atomArray count="4 8 48 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2897.3248000000026</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">516.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 4 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-22.7293 -20.5622 -14.5122 -12.2047 -10.4579 -9.2761 -7.5216 -6.9208 -6.6790 -6.1902 -5.9759 -5.2437 -4.8638 -4.4940 -4.1416 -4.1355 -4.1345 -4.1216 -4.1202 -4.0888 -3.8456 -3.6377 -3.3321 -3.1297 -3.0984 -3.0950 -3.0851 -3.0784 -3.0216 -3.0014 -2.9339 -2.8273 -2.7335 -2.7315 -2.7232 -2.6234 -2.6184 -2.6142 -2.5640 -2.2293 -2.2233 -2.2201 -2.1294 -2.0864 -2.0773 -2.0713 -2.0501 -2.0479 -2.0420 -2.0380 -2.0236 -2.0168 -2.0113 -2.0062 -1.9495 -1.7528 -1.7485 -1.7321 -1.7317 -1.6915 -1.6807 -1.6718 -1.6694 -1.6669 -1.6516 -1.6484 -1.6440 -1.5803 -1.5780 -1.5742 -1.5596 -1.5579 -1.4831 -1.4826 -1.4383 -1.4315 -1.4274 -1.4251 -1.4221 -1.4179 -1.4103 -1.3713 -1.2467 -1.2306 -1.2301 -1.2246 -1.2197 -1.2164 -1.2157 -1.2126 -1.1071 -1.0925 -1.0917 -1.0878 -1.0591 -1.0551 -0.8281 -0.8217 -0.8183 -0.8133 -0.8114 -0.8058 -0.8034 -0.7966 -0.7942 -0.7773 -0.7645 -0.7594 -0.7489 -0.7475 -0.7043 -0.7025 -0.6916 -0.6573 -0.6525 -0.6516 -0.6496 -0.6480 -0.6467 -0.6440 -0.6237 -0.6100 -0.5978 -0.5932 -0.5849 -0.5734 -0.5113 -0.5106 -0.4892 -0.4881 -0.4783 -0.4757 -0.4735 -0.4683 -0.4653 -0.4609 -0.4194 -0.4056 -0.4037 -0.3669 -0.3629 -0.2970 -0.2965 -0.2426 -0.2417 -0.2394 -0.1980 -0.1966 -0.1912 -0.1864 -0.1762 -0.1730 -0.1678 -0.1588 -0.1584 -0.1081 -0.1043 -0.1027 -0.0965 -0.0738 -0.0712 0.0082 0.0137 0.0160 0.0363 0.0473 0.0504 0.2052 0.2088 0.2180 0.2191 0.2196 0.2241 0.2300 0.2326 0.2334 0.2359 0.2498 0.2505 0.2781 0.2863 0.2890 0.2927 0.2943 0.3770 0.4134 0.4223 0.5503 0.5543 0.5560 0.5611 0.5624 0.5670 0.5728 0.5760 0.6112 0.6143 0.6222 0.6241 0.7258 0.7274 0.8220 0.8270 0.8316 0.8473 0.8508 0.8615 0.8683 0.8710 0.8795 0.8825 0.8895 0.8920 0.8998 0.9010 0.9026 0.9103 0.9143 0.9163 0.9491 0.9552 0.9872 0.9908 0.9941 0.9982 1.0038 1.0287 1.0844 1.0869 1.0899 1.0968 1.1016 1.1034 1.1065 1.1080 1.1149 1.1175 1.1182 1.1307 1.1322 1.1335 1.1355 1.1383 1.1441 1.1552 1.1571 1.1598 1.1689 1.1700 1.1759 1.1775 1.1797 1.1818 1.1840 1.1855 1.1884 1.2462 1.2474 1.2568 1.2570 1.2605 1.2637 1.2738 1.2760 1.3177 1.3215 1.3268 1.4280 1.4526 1.4582 1.4586 1.4957 1.4974 1.4991 2.1807 2.2314 2.2468 2.2497 2.2541 2.2680 2.4818 2.5315 2.5427 2.5925 3.6166 3.7440 3.7578 3.8666 4.0928 4.3433 4.3595 4.3743 4.3810 4.3914 4.4006 4.4064 4.4592 4.5091 4.5224 4.5406 4.7899 5.7058 6.0260 6.2550 6.2980 6.4003 6.4460 6.4817 6.5767 6.7032 6.7311 6.7741 6.8684 6.9392 6.9502 6.9781 6.9817 7.0682 7.1792 7.2883 7.4283 7.7088 7.7322 7.7800 7.7935 7.8092 7.9050 7.9641 8.0404 8.1272 8.2871 8.3214 8.3650 8.3986 8.4753 8.5473 8.7296 8.7814 8.8053 8.8269 8.8322 9.0414 9.1446 9.2341 9.3516 9.4914 9.5636 9.6905 -22.7294 -20.5622 -14.5125 -12.2039 -10.4584 -9.2750 -7.5243 -6.9200 -6.3897 -6.1629 -5.9758 -5.4445 -4.9681 -4.8525 -4.6436 -4.6252 -4.5027 -4.1515 -3.8428 -3.4943 -3.4906 -3.3743 -3.3456 -3.3402 -3.2983 -2.9934 -2.8693 -2.8307 -2.8278 -2.7745 -2.7473 -2.6802 -2.6565 -2.6390 -2.5939 -2.5879 -2.5617 -2.5312 -2.4634 -2.3068 -2.2889 -2.2557 -2.2008 -2.1673 -2.1581 -2.1233 -2.1081 -2.1069 -2.0945 -2.0872 -2.0784 -2.0689 -2.0275 -2.0166 -1.9553 -1.9299 -1.9078 -1.9028 -1.8980 -1.8536 -1.8478 -1.8373 -1.8287 -1.8204 -1.8122 -1.7940 -1.6251 -1.5640 -1.5430 -1.5301 -1.5159 -1.5065 -1.4999 -1.4979 -1.4951 -1.4884 -1.4754 -1.4424 -1.4342 -1.3112 -1.2987 -1.2697 -1.2566 -1.2528 -1.2087 -1.2020 -1.1598 -1.1240 -1.1088 -1.0853 -1.0666 -1.0609 -1.0501 -1.0261 -1.0208 -0.9358 -0.8977 -0.8653 -0.8513 -0.8453 -0.8303 -0.8113 -0.8016 -0.7955 -0.7812 -0.7700 -0.7681 -0.7417 -0.7375 -0.6616 -0.6400 -0.6099 -0.5794 -0.5673 -0.5555 -0.5377 -0.5304 -0.5176 -0.5085 -0.4948 -0.4884 -0.4831 -0.4800 -0.4638 -0.4551 -0.4504 -0.4255 -0.4170 -0.4101 -0.3899 -0.3710 -0.3624 -0.3499 -0.3405 -0.3318 -0.3285 -0.3207 -0.3156 -0.3095 -0.2958 -0.2856 -0.2813 -0.2771 -0.2659 -0.2209 -0.2134 -0.2040 -0.1783 -0.1740 -0.1688 -0.1609 -0.1468 -0.1454 -0.1428 -0.1337 -0.1140 -0.0978 -0.0897 -0.0886 -0.0690 -0.0562 -0.0190 -0.0118 -0.0099 -0.0037 0.0021 0.0174 0.0374 0.0508 0.0836 0.1836 0.2041 0.2385 0.2409 0.2555 0.2678 0.2851 0.2893 0.2965 0.3003 0.3114 0.3251 0.3325 0.3420 0.3466 0.3574 0.3817 0.3858 0.4500 0.4636 0.5063 0.5143 0.5240 0.5303 0.5631 0.5828 0.5885 0.6082 0.6166 0.6319 0.6406 0.6752 0.6776 0.6857 0.6971 0.7116 0.7180 0.7272 0.7313 0.7349 0.7458 0.7488 0.7559 0.7774 0.8031 0.8157 0.8305 0.8342 0.8395 0.8569 0.8624 0.8686 0.8785 0.8877 0.8937 0.9049 0.9232 0.9392 0.9566 0.9902 1.0511 1.0571 1.0632 1.0795 1.0877 1.0960 1.1003 1.1112 1.1131 1.1211 1.1253 1.1310 1.1399 1.1419 1.1586 1.1629 1.1761 1.1843 1.1964 1.1997 1.2053 1.2135 1.2207 1.2231 1.2346 1.2413 1.2442 1.2529 1.2553 1.2605 1.2647 1.2699 1.2895 1.3008 1.3298 1.3475 1.3500 1.5007 1.5034 1.5202 1.6748 1.6796 1.8448 1.8758 1.9108 1.9170 2.1191 2.1540 2.4913 2.5029 2.5366 2.9271 2.9521 3.0408 3.2191 3.4498 3.6476 3.8229 3.8241 3.8411 3.9738 4.0239 4.0958 4.2969 4.3111 4.6861 4.8673 4.9059 5.0228 5.2058 5.2719 5.3044 5.4055 5.5235 5.7430 5.7634 5.8914 5.9639 6.1118 6.1512 6.2221 6.2905 6.3933 6.4526 6.7011 7.0751 7.1582 7.4893 7.5958 7.7605 7.8091 7.8305 7.9610 8.0872 8.1117 8.1903 8.2428 8.3618 8.4573 8.5223 8.5667 8.5972 8.6772 8.6979 8.7958 8.9179 9.0115 9.0238 9.0692 9.1541 9.2215 9.3108 9.3733 9.4557 9.4724 9.5303 9.6632 9.9589 -22.7294 -20.5623 -14.5124 -12.2044 -10.4580 -9.2772 -7.5202 -6.9208 -6.3895 -6.1650 -5.9708 -5.4434 -4.9630 -4.8670 -4.6440 -4.6234 -4.4910 -4.1496 -3.8622 -3.5051 -3.4657 -3.3784 -3.3471 -3.3411 -3.3038 -3.0037 -2.8554 -2.8300 -2.8259 -2.7753 -2.7564 -2.6826 -2.6651 -2.6503 -2.5933 -2.5904 -2.5484 -2.5174 -2.4602 -2.3021 -2.2865 -2.2633 -2.2028 -2.1721 -2.1585 -2.1138 -2.1079 -2.1048 -2.0933 -2.0890 -2.0789 -2.0719 -2.0289 -2.0110 -1.9551 -1.9298 -1.9159 -1.9024 -1.8916 -1.8524 -1.8471 -1.8342 -1.8287 -1.8212 -1.8115 -1.7931 -1.6276 -1.5658 -1.5419 -1.5306 -1.5163 -1.5072 -1.5009 -1.4983 -1.4941 -1.4894 -1.4693 -1.4427 -1.4378 -1.3083 -1.2991 -1.2716 -1.2541 -1.2531 -1.2073 -1.2012 -1.1615 -1.1208 -1.1115 -1.0837 -1.0671 -1.0600 -1.0537 -1.0253 -1.0169 -0.9361 -0.8976 -0.8651 -0.8486 -0.8460 -0.8301 -0.8135 -0.8020 -0.7976 -0.7811 -0.7698 -0.7667 -0.7438 -0.7389 -0.6566 -0.6383 -0.6106 -0.5745 -0.5663 -0.5636 -0.5377 -0.5333 -0.5182 -0.5095 -0.4967 -0.4888 -0.4839 -0.4810 -0.4663 -0.4567 -0.4495 -0.4261 -0.4169 -0.4088 -0.3906 -0.3728 -0.3617 -0.3465 -0.3388 -0.3346 -0.3325 -0.3216 -0.3143 -0.3100 -0.2959 -0.2842 -0.2815 -0.2787 -0.2648 -0.2190 -0.2130 -0.2027 -0.1799 -0.1732 -0.1689 -0.1566 -0.1461 -0.1427 -0.1387 -0.1334 -0.1139 -0.1005 -0.0911 -0.0877 -0.0698 -0.0559 -0.0191 -0.0130 -0.0079 -0.0055 0.0023 0.0172 0.0381 0.0500 0.0816 0.1826 0.2046 0.2375 0.2414 0.2530 0.2671 0.2866 0.2921 0.2963 0.2990 0.3104 0.3247 0.3333 0.3441 0.3452 0.3592 0.3809 0.3851 0.4511 0.4655 0.5061 0.5158 0.5240 0.5298 0.5591 0.5857 0.5875 0.6100 0.6185 0.6336 0.6414 0.6735 0.6777 0.6852 0.6980 0.7108 0.7176 0.7280 0.7312 0.7361 0.7467 0.7513 0.7560 0.7812 0.7994 0.8163 0.8281 0.8334 0.8388 0.8557 0.8606 0.8671 0.8767 0.8881 0.8933 0.9061 0.9258 0.9365 0.9612 0.9920 1.0513 1.0578 1.0644 1.0787 1.0883 1.0954 1.0984 1.1106 1.1142 1.1233 1.1261 1.1294 1.1385 1.1427 1.1588 1.1612 1.1723 1.1840 1.1982 1.1999 1.2063 1.2131 1.2217 1.2243 1.2369 1.2397 1.2447 1.2535 1.2550 1.2603 1.2646 1.2690 1.2875 1.3003 1.3297 1.3485 1.3503 1.5005 1.5041 1.5199 1.6736 1.6775 1.8433 1.8739 1.9111 1.9191 2.1185 2.1548 2.4879 2.5013 2.5394 2.9145 2.9541 3.0478 3.2122 3.4412 3.6664 3.8178 3.8286 3.8499 3.9581 4.0269 4.0705 4.2935 4.3250 4.6849 4.8580 4.9113 5.0207 5.2207 5.2758 5.3500 5.4110 5.5332 5.7112 5.7694 5.8856 5.9554 6.1135 6.1361 6.2115 6.3264 6.3687 6.3778 6.7149 7.0144 7.1479 7.4600 7.6506 7.7175 7.8121 7.8972 7.9536 8.0576 8.1157 8.1876 8.2801 8.3494 8.3901 8.4715 8.5168 8.5995 8.6578 8.7358 8.8230 8.9278 9.0253 9.0630 9.1875 9.2348 9.2871 9.3815 9.4281 9.4511 9.4974 9.6119 9.6567 9.8274 -22.7294 -20.5623 -14.5126 -12.2036 -10.4585 -9.2759 -7.5234 -6.9235 -6.3850 -6.1632 -5.9716 -5.4475 -4.9778 -4.8389 -4.6451 -4.6254 -4.5074 -4.1517 -3.8407 -3.5065 -3.4768 -3.3790 -3.3448 -3.3393 -3.3027 -2.9909 -2.8694 -2.8303 -2.8286 -2.7751 -2.7496 -2.6818 -2.6591 -2.6463 -2.5956 -2.5868 -2.5545 -2.5313 -2.4610 -2.3020 -2.2677 -2.2653 -2.2099 -2.1725 -2.1600 -2.1121 -2.1083 -2.1074 -2.0929 -2.0909 -2.0781 -2.0708 -2.0274 -2.0132 -1.9548 -1.9251 -1.9172 -1.9024 -1.8918 -1.8533 -1.8480 -1.8368 -1.8277 -1.8248 -1.8131 -1.7916 -1.6267 -1.5631 -1.5439 -1.5301 -1.5153 -1.5055 -1.5020 -1.5000 -1.4943 -1.4887 -1.4719 -1.4418 -1.4392 -1.3103 -1.2962 -1.2701 -1.2561 -1.2522 -1.2077 -1.2028 -1.1597 -1.1240 -1.1109 -1.0849 -1.0667 -1.0609 -1.0525 -1.0252 -1.0184 -0.9354 -0.8984 -0.8645 -0.8503 -0.8457 -0.8305 -0.8162 -0.7993 -0.7944 -0.7803 -0.7719 -0.7689 -0.7424 -0.7372 -0.6580 -0.6415 -0.6103 -0.5774 -0.5681 -0.5627 -0.5367 -0.5303 -0.5206 -0.5087 -0.4952 -0.4881 -0.4837 -0.4810 -0.4621 -0.4563 -0.4488 -0.4263 -0.4171 -0.4086 -0.3915 -0.3734 -0.3621 -0.3490 -0.3386 -0.3340 -0.3297 -0.3216 -0.3118 -0.3086 -0.2969 -0.2867 -0.2835 -0.2747 -0.2686 -0.2196 -0.2118 -0.2014 -0.1789 -0.1738 -0.1686 -0.1596 -0.1504 -0.1425 -0.1399 -0.1336 -0.1131 -0.0997 -0.0907 -0.0862 -0.0673 -0.0559 -0.0169 -0.0128 -0.0085 -0.0048 0.0020 0.0171 0.0340 0.0501 0.0801 0.1861 0.2028 0.2382 0.2408 0.2522 0.2701 0.2851 0.2890 0.2961 0.3008 0.3092 0.3247 0.3328 0.3407 0.3450 0.3617 0.3791 0.3887 0.4536 0.4652 0.5083 0.5169 0.5234 0.5305 0.5622 0.5834 0.5864 0.6080 0.6155 0.6334 0.6444 0.6749 0.6767 0.6864 0.6964 0.7089 0.7175 0.7261 0.7305 0.7334 0.7439 0.7468 0.7571 0.7801 0.8026 0.8170 0.8279 0.8364 0.8389 0.8570 0.8638 0.8651 0.8785 0.8886 0.8932 0.9070 0.9263 0.9376 0.9581 0.9889 1.0498 1.0600 1.0691 1.0774 1.0874 1.0950 1.0998 1.1107 1.1139 1.1227 1.1265 1.1309 1.1369 1.1420 1.1589 1.1635 1.1745 1.1821 1.1973 1.2000 1.2047 1.2120 1.2218 1.2224 1.2354 1.2429 1.2462 1.2509 1.2527 1.2624 1.2658 1.2694 1.2918 1.2992 1.3291 1.3470 1.3506 1.5000 1.5042 1.5214 1.6749 1.6789 1.8355 1.8707 1.9111 1.9198 2.1227 2.1556 2.4946 2.5048 2.5417 2.9262 2.9588 3.0652 3.1969 3.4306 3.6499 3.8147 3.8239 3.8529 3.9385 4.0379 4.0786 4.2925 4.3360 4.6806 4.8591 4.9175 5.0264 5.2125 5.2631 5.3206 5.3860 5.5312 5.7022 5.8032 5.8839 5.9936 6.1179 6.1621 6.2285 6.3214 6.3554 6.4253 6.7028 7.0284 7.1603 7.4791 7.6316 7.7266 7.7571 7.9106 8.0161 8.0960 8.1640 8.2151 8.2552 8.3325 8.4003 8.4544 8.5285 8.6138 8.6982 8.7802 8.8749 8.9196 9.0266 9.0477 9.1027 9.2317 9.2917 9.3471 9.4050 9.4212 9.4782 9.5455 9.6314 9.7907 -22.7294 -20.5623 -14.5126 -12.2036 -10.4585 -9.2761 -7.5232 -6.9223 -6.2181 -5.9785 -5.7529 -5.7496 -5.6925 -4.8605 -4.5229 -4.4368 -4.4164 -4.3610 -3.8411 -3.5840 -3.5816 -3.5798 -3.3257 -3.0511 -2.9645 -2.8914 -2.8704 -2.8625 -2.8456 -2.8133 -2.7652 -2.5629 -2.4538 -2.4509 -2.4478 -2.4445 -2.4347 -2.4318 -2.3819 -2.3769 -2.3685 -2.3017 -2.2969 -2.2914 -2.2885 -2.2790 -2.2752 -2.2234 -2.2074 -2.1987 -2.0659 -1.9717 -1.9704 -1.9576 -1.9218 -1.9212 -1.9178 -1.9088 -1.9052 -1.9042 -1.9002 -1.8911 -1.8900 -1.8850 -1.8833 -1.8366 -1.6855 -1.6688 -1.6647 -1.5466 -1.5455 -1.5419 -1.5389 -1.5239 -1.5217 -1.3719 -1.3690 -1.3670 -1.3633 -1.3556 -1.3527 -1.3316 -1.3177 -1.3119 -1.1215 -1.1108 -1.1094 -1.0666 -1.0644 -1.0573 -1.0508 -1.0484 -1.0451 -0.9461 -0.9445 -0.9424 -0.8625 -0.8543 -0.8517 -0.8115 -0.8035 -0.7992 -0.7647 -0.7622 -0.7608 -0.7502 -0.7488 -0.7427 -0.6913 -0.6867 -0.6818 -0.6274 -0.6220 -0.6197 -0.6141 -0.6118 -0.6054 -0.4975 -0.4908 -0.4878 -0.4280 -0.4186 -0.4166 -0.3998 -0.3978 -0.3953 -0.3802 -0.3782 -0.3711 -0.3311 -0.3231 -0.3170 -0.3130 -0.3115 -0.3087 -0.3074 -0.3047 -0.3016 -0.2956 -0.2728 -0.2700 -0.1832 -0.1812 -0.1771 -0.1700 -0.1657 -0.1629 -0.1527 -0.1506 -0.1496 -0.1258 -0.1243 -0.1172 -0.0939 -0.0892 -0.0820 0.0356 0.0379 0.0399 0.0431 0.0623 0.0649 0.0690 0.0855 0.0868 0.1492 0.1501 0.1507 0.1524 0.1569 0.1594 0.1607 0.1667 0.1711 0.1734 0.1809 0.1861 0.2373 0.2516 0.2571 0.2662 0.2728 0.2832 0.3190 0.3326 0.3493 0.3529 0.3550 0.3574 0.3722 0.3738 0.3851 0.4426 0.4513 0.4664 0.4703 0.4778 0.4824 0.5816 0.5924 0.6226 0.6867 0.6902 0.6944 0.7123 0.7165 0.7209 0.7290 0.7306 0.7505 0.7561 0.7577 0.7657 0.7821 0.7848 0.7885 0.7926 0.7939 0.7960 0.8029 0.8056 0.8439 0.8850 0.8872 0.8936 0.8971 0.8999 0.9071 0.9106 0.9147 0.9214 0.9933 0.9971 0.9985 1.0335 1.0368 1.0474 1.0524 1.0551 1.0586 1.0869 1.0903 1.1051 1.1140 1.1215 1.1260 1.1279 1.1294 1.1313 1.1367 1.1393 1.1414 1.2439 1.2449 1.2525 1.2538 1.2561 1.2596 1.2685 1.2752 1.2784 1.2849 1.2902 1.3017 1.3050 1.3085 1.3331 1.3370 1.3405 1.3434 1.3461 1.3477 1.4188 2.5094 2.5256 2.5504 2.7188 2.7550 2.9161 2.9212 2.9223 2.9296 2.9322 2.9347 2.9994 3.4705 3.5205 3.5255 3.5342 3.5466 3.5594 3.8465 4.1322 4.1793 4.2231 4.5155 4.8617 4.8743 4.8824 4.8972 4.9071 4.9193 4.9505 4.9902 5.2935 5.3769 5.4579 6.6045 6.7345 6.7831 6.8010 6.8174 6.8297 6.8460 6.9035 6.9434 7.0134 7.1917 7.2995 7.4892 7.5365 7.7018 7.9742 8.2055 8.2541 8.3170 8.5184 8.5970 8.6336 8.6865 8.7001 8.7160 8.7584 8.7839 8.8922 9.0296 9.0690 9.1719 9.2444 9.3098 9.3610 9.4055 9.4262 9.5077 9.5678 9.6875 9.8080 9.9202</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99993 0.99100 0.76293 0.66411 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99296 0.75763 0.62584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99538 0.75761 0.61328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-22.7240 -20.5468 -14.5074 -12.1997 -10.4398 -9.2658 -7.5072 -6.8921 -6.6937 -6.1679 -5.9610 -5.2438 -4.8413 -4.4731 -4.1183 -4.1122 -4.1110 -4.0979 -4.0957 -4.0631 -3.8293 -3.5312 -3.3038 -3.0591 -3.0082 -3.0042 -2.9898 -2.9829 -2.9199 -2.9069 -2.7943 -2.5828 -2.5305 -2.2602 -2.2568 -2.2555 -2.2157 -2.2117 -2.2089 -2.0012 -1.7755 -1.7738 -1.7667 -1.7609 -1.7449 -1.7131 -1.6029 -1.6022 -1.5932 -1.5894 -1.5872 -1.5658 -1.4652 -1.4632 -1.4620 -1.2211 -1.2039 -1.1640 -1.1600 -1.1296 -1.1292 -1.1148 -1.1146 -1.0905 -1.0878 -1.0864 -1.0664 -1.0615 -1.0559 -1.0395 -1.0395 -0.9904 -0.9892 -0.9845 -0.8126 -0.7888 -0.7425 -0.7402 -0.7371 -0.7333 -0.7235 -0.7035 -0.6170 -0.5957 -0.5552 -0.5520 -0.5477 -0.5453 -0.5432 -0.5407 -0.5357 -0.5341 -0.5316 -0.5306 -0.4986 -0.4934 -0.3012 -0.2990 -0.2951 -0.1579 -0.1563 -0.1551 -0.1495 -0.1417 -0.1393 -0.1212 -0.1193 -0.1105 -0.1042 -0.1026 -0.1020 -0.0968 -0.0932 -0.0644 -0.0599 -0.0254 -0.0210 -0.0180 -0.0160 0.0238 0.0361 0.0413 0.0720 0.0752 0.0775 0.1325 0.1887 0.1903 0.2021 0.2049 0.2059 0.2107 0.2138 0.2225 0.2974 0.2998 0.3110 0.3153 0.3167 0.3193 0.3229 0.3583 0.3586 0.4064 0.4149 0.4176 0.4187 0.4197 0.4467 0.4515 0.4646 0.5290 0.5292 0.6039 0.6047 0.6256 0.6272 0.6301 0.6356 0.6471 0.6496 0.6670 0.6716 0.6736 0.6899 0.6991 0.7081 0.8314 0.8373 0.8490 0.9382 0.9406 0.9434 0.9707 0.9734 0.9775 0.9811 0.9885 0.9899 1.0355 1.0419 1.0526 1.0591 1.0599 1.0755 1.0874 1.1188 1.2476 1.2567 1.2581 1.2605 1.2642 1.2749 1.2838 1.2856 1.2857 1.2885 1.3124 1.3168 1.4647 1.4669 1.4934 1.5013 1.5064 1.5097 1.5200 1.5253 1.5536 1.6134 1.6151 1.6382 1.6632 1.6685 1.6779 1.6963 1.7009 1.7139 1.7181 1.7207 1.7217 1.7311 1.7322 1.7368 1.7420 1.7501 1.8097 1.8409 1.8449 1.8468 1.8597 1.8634 1.8686 1.8709 1.8860 1.8885 1.8977 1.9054 1.9091 1.9238 1.9260 1.9299 1.9345 1.9442 1.9466 1.9479 1.9499 1.9574 1.9740 1.9757 1.9806 1.9827 1.9845 1.9938 2.0008 2.0072 2.0111 2.0216 2.0343 2.0372 2.0405 2.0740 2.0781 2.0791 2.0820 2.0831 2.1885 2.1914 2.1961 2.3446 2.3462 2.3504 2.3636 2.3678 2.3766 2.3813 2.7480 2.7572 2.7628 2.8061 2.8207 2.8234 2.8353 2.8486 3.0823 3.7529 4.0208 4.0355 4.1045 4.6456 4.6542 4.6629 4.6810 4.6825 4.6918 4.7037 4.7073 4.7258 4.7275 4.7693 5.0719 5.5145 6.6084 6.6220 6.6777 6.7331 6.7351 6.9853 7.0142 7.0383 7.1784 7.2349 7.2450 7.2580 7.2594 7.5238 7.6055 7.9107 7.9940 8.0177 8.0307 8.0322 8.2557 8.3406 8.3873 8.4782 8.5780 8.7160 8.8085 8.9609 9.0531 9.0780 9.1104 9.1910 9.2353 9.3307 9.4574 9.4703 9.5513 9.6819 9.7192 9.8190 9.8577 9.8865 9.8985 9.9114 9.9201 10.0108 10.1570 -22.7240 -20.5468 -14.5076 -12.1990 -10.4402 -9.2649 -7.5097 -6.8900 -6.3998 -6.1450 -5.9611 -5.4544 -4.9668 -4.8322 -4.6341 -4.6153 -4.4818 -4.1361 -3.8267 -3.4336 -3.4287 -3.3011 -3.2510 -3.2362 -3.2201 -2.9584 -2.8226 -2.6187 -2.5768 -2.4979 -2.4920 -2.4790 -2.4229 -2.4120 -2.3442 -2.2138 -2.2082 -2.0989 -2.0588 -2.0393 -2.0222 -1.9814 -1.9074 -1.7358 -1.7097 -1.7060 -1.6782 -1.6727 -1.6375 -1.5920 -1.5470 -1.5290 -1.4579 -1.4556 -1.4419 -1.4346 -1.4208 -1.3706 -1.3673 -1.3598 -1.3116 -1.2638 -1.2619 -1.1978 -1.1920 -1.1700 -1.1632 -1.0117 -0.9617 -0.9505 -0.9400 -0.9294 -0.9026 -0.8992 -0.8972 -0.8937 -0.8860 -0.7882 -0.7785 -0.7254 -0.7022 -0.6922 -0.6615 -0.6238 -0.5605 -0.5461 -0.5002 -0.4905 -0.4757 -0.4711 -0.4572 -0.4516 -0.4030 -0.3969 -0.3810 -0.3412 -0.3329 -0.3287 -0.2838 -0.2020 -0.1879 -0.1445 -0.1398 -0.1328 -0.1190 -0.1148 -0.1001 -0.0735 -0.0489 -0.0312 -0.0159 0.0486 0.0675 0.0933 0.1109 0.1252 0.1318 0.1348 0.1439 0.1537 0.1623 0.1659 0.1784 0.1834 0.2122 0.2215 0.2250 0.2399 0.2534 0.3110 0.3170 0.3252 0.3381 0.3423 0.3611 0.3668 0.3696 0.3740 0.3799 0.4005 0.4019 0.4060 0.4101 0.4175 0.4211 0.4324 0.4413 0.4473 0.4636 0.4803 0.5129 0.5189 0.5265 0.5349 0.5481 0.5528 0.5784 0.5901 0.6136 0.6173 0.6262 0.6301 0.6381 0.6449 0.6625 0.6795 0.6902 0.7049 0.7366 0.7393 0.8576 0.9016 0.9265 0.9343 0.9540 0.9669 0.9727 0.9797 0.9904 1.0100 1.0202 1.0259 1.0383 1.0502 1.0588 1.0636 1.1185 1.1474 1.1594 1.1873 1.1923 1.2054 1.2587 1.2892 1.2995 1.3076 1.3175 1.3222 1.3292 1.3381 1.3523 1.3586 1.3670 1.3798 1.3885 1.4125 1.4249 1.4361 1.4461 1.4547 1.4705 1.4812 1.4908 1.5092 1.5200 1.5368 1.5518 1.5641 1.5724 1.5879 1.6008 1.6075 1.6139 1.6182 1.6332 1.6451 1.6515 1.6678 1.7104 1.8029 1.8225 1.8355 1.8417 1.8523 1.8606 1.8678 1.8764 1.9030 1.9140 1.9186 1.9310 1.9435 1.9494 1.9585 1.9666 1.9768 1.9807 2.0019 2.0082 2.0310 2.0459 2.0532 2.0677 2.0733 2.0838 2.0880 2.0922 2.0958 2.1012 2.1071 2.1216 2.1304 2.1770 2.1911 2.2124 2.2296 2.2355 2.2445 2.2548 2.2601 2.3630 2.3673 2.4688 2.4866 2.5147 2.5200 2.6487 2.8442 2.9677 2.9770 3.1164 3.3535 3.3763 3.4053 3.5860 3.7808 3.8098 4.0520 4.1134 4.2126 4.2676 4.3940 4.5403 4.6411 4.9436 5.2048 5.2341 5.3463 5.4129 5.4434 5.5904 5.6852 5.8570 6.0366 6.0436 6.0861 6.1991 6.4024 6.4829 6.6361 6.9587 7.0888 7.6004 7.7218 7.8193 7.9304 8.0462 8.2757 8.3831 8.4626 8.5435 8.6509 8.6920 8.7389 8.7898 8.8335 8.9246 9.0042 9.0633 9.1609 9.2541 9.2622 9.3000 9.3941 9.5145 9.6105 9.6617 9.7159 9.7730 9.8018 9.9350 10.1358 10.2937 10.4030 10.4803 10.5704 10.7144 10.8522 -22.7241 -20.5469 -14.5075 -12.1994 -10.4399 -9.2667 -7.5059 -6.8914 -6.3993 -6.1476 -5.9559 -5.4534 -4.9623 -4.8460 -4.6347 -4.6132 -4.4697 -4.1342 -3.8458 -3.4454 -3.4025 -3.3052 -3.2589 -3.2379 -3.2197 -2.9643 -2.8154 -2.6255 -2.5897 -2.4967 -2.4928 -2.4559 -2.4211 -2.4166 -2.3447 -2.2148 -2.2104 -2.0871 -2.0577 -2.0412 -2.0218 -1.9830 -1.9129 -1.7344 -1.7085 -1.7026 -1.6803 -1.6671 -1.6380 -1.5928 -1.5464 -1.5269 -1.4571 -1.4552 -1.4439 -1.4369 -1.4214 -1.3726 -1.3672 -1.3600 -1.3112 -1.2645 -1.2615 -1.1942 -1.1916 -1.1714 -1.1650 -1.0107 -0.9630 -0.9505 -0.9402 -0.9309 -0.9014 -0.8990 -0.8966 -0.8929 -0.8881 -0.7886 -0.7784 -0.7271 -0.7015 -0.6918 -0.6588 -0.6251 -0.5582 -0.5451 -0.4982 -0.4914 -0.4781 -0.4694 -0.4556 -0.4510 -0.4042 -0.3949 -0.3840 -0.3421 -0.3302 -0.3270 -0.2838 -0.2015 -0.1882 -0.1458 -0.1405 -0.1343 -0.1190 -0.1141 -0.1017 -0.0734 -0.0489 -0.0270 -0.0144 0.0485 0.0648 0.0941 0.1098 0.1277 0.1302 0.1370 0.1494 0.1519 0.1604 0.1647 0.1756 0.1810 0.2094 0.2194 0.2250 0.2413 0.2510 0.3094 0.3153 0.3252 0.3359 0.3421 0.3618 0.3657 0.3690 0.3747 0.3792 0.3991 0.4015 0.4073 0.4113 0.4172 0.4223 0.4294 0.4424 0.4505 0.4657 0.4824 0.5150 0.5195 0.5244 0.5338 0.5514 0.5530 0.5751 0.5913 0.6106 0.6208 0.6248 0.6282 0.6400 0.6464 0.6608 0.6829 0.6916 0.7028 0.7358 0.7373 0.8549 0.8983 0.9268 0.9373 0.9574 0.9703 0.9717 0.9784 0.9917 1.0088 1.0192 1.0272 1.0388 1.0504 1.0569 1.0646 1.1183 1.1476 1.1593 1.1866 1.1902 1.2038 1.2608 1.2890 1.2971 1.3081 1.3186 1.3238 1.3289 1.3352 1.3564 1.3617 1.3662 1.3782 1.3891 1.4140 1.4274 1.4372 1.4454 1.4563 1.4722 1.4819 1.4916 1.5092 1.5190 1.5319 1.5520 1.5635 1.5708 1.5893 1.6013 1.6066 1.6131 1.6185 1.6337 1.6460 1.6519 1.6673 1.7116 1.8032 1.8234 1.8355 1.8411 1.8490 1.8623 1.8666 1.8777 1.9026 1.9151 1.9187 1.9292 1.9433 1.9517 1.9562 1.9670 1.9746 1.9810 2.0012 2.0050 2.0326 2.0466 2.0519 2.0695 2.0732 2.0863 2.0887 2.0937 2.0974 2.1030 2.1060 2.1208 2.1300 2.1718 2.1909 2.2144 2.2302 2.2385 2.2430 2.2554 2.2572 2.3622 2.3660 2.4704 2.4825 2.5150 2.5235 2.6437 2.8446 2.9657 2.9757 3.1212 3.3424 3.3685 3.4105 3.5925 3.7535 3.8347 4.0584 4.1233 4.2061 4.2527 4.3928 4.5358 4.6510 4.9407 5.2078 5.2286 5.3447 5.4197 5.4694 5.5737 5.6769 5.8664 6.0191 6.0424 6.0837 6.2367 6.4070 6.4806 6.6155 6.9726 7.1949 7.4304 7.6675 7.7847 7.9592 8.0499 8.2629 8.3797 8.4273 8.5062 8.5985 8.6538 8.7171 8.8075 8.8238 8.9285 8.9934 9.1338 9.1798 9.2648 9.3068 9.3572 9.4213 9.4925 9.6321 9.6785 9.7493 9.7966 9.8897 9.9852 10.1471 10.2701 10.3818 10.5100 10.6105 10.7105 10.8339 -22.7240 -20.5469 -14.5077 -12.1987 -10.4403 -9.2656 -7.5089 -6.8938 -6.3953 -6.1450 -5.9568 -5.4574 -4.9760 -4.8195 -4.6359 -4.6159 -4.4855 -4.1361 -3.8248 -3.4472 -3.4131 -3.3113 -3.2480 -3.2365 -3.2200 -2.9569 -2.8208 -2.6203 -2.5758 -2.5010 -2.4962 -2.4841 -2.4198 -2.4095 -2.3467 -2.2148 -2.2086 -2.0633 -2.0492 -2.0380 -2.0285 -1.9965 -1.9265 -1.7333 -1.7110 -1.7039 -1.6784 -1.6631 -1.6389 -1.5922 -1.5473 -1.5275 -1.4582 -1.4557 -1.4450 -1.4368 -1.4199 -1.3709 -1.3677 -1.3585 -1.3132 -1.2642 -1.2609 -1.1973 -1.1916 -1.1708 -1.1651 -1.0118 -0.9618 -0.9520 -0.9391 -0.9286 -0.9018 -0.8995 -0.8972 -0.8932 -0.8863 -0.7868 -0.7811 -0.7253 -0.7028 -0.6897 -0.6610 -0.6239 -0.5591 -0.5461 -0.4991 -0.4913 -0.4801 -0.4702 -0.4573 -0.4500 -0.4024 -0.3944 -0.3855 -0.3413 -0.3326 -0.3269 -0.2841 -0.2007 -0.1882 -0.1464 -0.1384 -0.1320 -0.1193 -0.1165 -0.1003 -0.0728 -0.0485 -0.0302 -0.0174 0.0485 0.0621 0.0964 0.1095 0.1259 0.1321 0.1347 0.1432 0.1532 0.1624 0.1653 0.1785 0.1812 0.2122 0.2227 0.2254 0.2404 0.2499 0.3109 0.3183 0.3264 0.3377 0.3409 0.3609 0.3652 0.3686 0.3741 0.3793 0.4008 0.4029 0.4087 0.4113 0.4186 0.4228 0.4299 0.4357 0.4484 0.4684 0.4807 0.5109 0.5215 0.5280 0.5366 0.5470 0.5523 0.5771 0.5905 0.6136 0.6169 0.6246 0.6301 0.6427 0.6454 0.6609 0.6757 0.6933 0.7052 0.7316 0.7373 0.8592 0.9069 0.9282 0.9331 0.9548 0.9673 0.9735 0.9771 0.9895 1.0078 1.0202 1.0249 1.0386 1.0509 1.0561 1.0677 1.1178 1.1471 1.1598 1.1879 1.1930 1.2067 1.2562 1.2891 1.3004 1.3099 1.3188 1.3210 1.3287 1.3382 1.3532 1.3613 1.3658 1.3787 1.3898 1.4103 1.4251 1.4344 1.4458 1.4516 1.4715 1.4804 1.4892 1.5133 1.5217 1.5338 1.5534 1.5638 1.5713 1.5883 1.6030 1.6054 1.6166 1.6198 1.6336 1.6448 1.6528 1.6680 1.7097 1.8063 1.8214 1.8346 1.8410 1.8512 1.8602 1.8659 1.8802 1.9021 1.9145 1.9183 1.9312 1.9452 1.9500 1.9574 1.9669 1.9756 1.9832 2.0004 2.0048 2.0294 2.0479 2.0539 2.0673 2.0734 2.0845 2.0873 2.0919 2.0974 2.1005 2.1071 2.1242 2.1294 2.1788 2.1897 2.2117 2.2322 2.2367 2.2436 2.2549 2.2586 2.3635 2.3661 2.4612 2.4807 2.5163 2.5227 2.6481 2.8447 2.9721 2.9784 3.1229 3.3581 3.3726 3.4268 3.5812 3.7220 3.8525 4.0453 4.0756 4.2188 4.2622 4.4089 4.5367 4.6589 4.9347 5.2110 5.2316 5.3488 5.4155 5.4611 5.5558 5.6921 5.8643 5.9917 6.0739 6.0817 6.2794 6.4090 6.4728 6.6154 6.9605 7.0484 7.5840 7.7215 7.8335 7.8969 8.0438 8.2226 8.3979 8.4534 8.5434 8.6076 8.6584 8.7381 8.7674 8.8809 8.9238 9.0520 9.1206 9.1994 9.2582 9.2625 9.3476 9.4338 9.5837 9.6476 9.6912 9.7438 9.8146 9.8887 10.0296 10.1079 10.2606 10.3660 10.4371 10.5186 10.6943 10.7838 -22.7241 -20.5469 -14.5077 -12.1987 -10.4403 -9.2657 -7.5087 -6.8924 -6.1950 -5.9654 -5.7659 -5.7626 -5.7020 -4.8404 -4.5035 -4.4284 -4.4075 -4.3475 -3.8251 -3.4837 -3.4812 -3.4795 -3.2966 -3.0082 -2.8915 -2.7646 -2.7167 -2.6735 -2.6436 -2.6313 -2.6161 -2.5015 -2.1027 -2.0972 -2.0959 -2.0949 -2.0798 -2.0778 -2.0133 -1.9382 -1.9213 -1.9159 -1.8843 -1.8812 -1.8761 -1.8660 -1.8633 -1.8595 -1.8156 -1.8087 -1.7789 -1.4785 -1.4778 -1.4713 -1.4596 -1.4579 -1.4464 -1.3333 -1.3309 -1.3207 -1.2540 -1.2461 -1.2457 -1.2358 -1.2334 -1.2200 -1.0779 -1.0655 -1.0628 -1.0024 -1.0002 -0.9988 -0.9874 -0.9788 -0.9765 -0.7365 -0.7341 -0.7334 -0.7306 -0.7238 -0.7227 -0.7118 -0.7099 -0.7059 -0.5336 -0.5313 -0.5259 -0.5231 -0.5174 -0.5151 -0.4432 -0.4349 -0.4331 -0.3316 -0.3273 -0.3256 -0.2248 -0.2229 -0.2216 -0.1811 -0.1766 -0.1721 -0.0971 -0.0960 -0.0930 -0.0856 -0.0841 -0.0730 -0.0238 -0.0184 -0.0125 0.0233 0.0280 0.0302 0.0351 0.0378 0.0434 0.2008 0.2094 0.2136 0.2422 0.2452 0.2640 0.3017 0.3052 0.3079 0.3143 0.3173 0.3242 0.3269 0.3298 0.3339 0.3447 0.3524 0.3532 0.4347 0.4404 0.4443 0.4715 0.4755 0.4773 0.4807 0.4853 0.4869 0.4920 0.5021 0.5057 0.5291 0.5365 0.5373 0.5675 0.5694 0.5738 0.5751 0.5784 0.5876 0.6592 0.6633 0.6648 0.6694 0.6889 0.6941 0.7184 0.7439 0.7484 0.7806 0.7813 0.7858 0.7877 0.8015 0.8055 0.8181 0.8299 0.8314 0.8445 0.8607 0.8763 0.9192 0.9224 0.9251 0.9496 0.9561 0.9660 0.9683 0.9755 0.9808 0.9887 0.9933 1.0142 1.0172 1.0217 1.0245 1.0459 1.0515 1.0817 1.2152 1.2251 1.2260 1.2858 1.2940 1.3449 1.4024 1.4064 1.4275 1.4286 1.4312 1.4368 1.4392 1.4408 1.4560 1.4810 1.4831 1.4904 1.5645 1.5669 1.5792 1.5846 1.5887 1.5898 1.6078 1.6104 1.6205 1.6562 1.6585 1.6675 1.6714 1.6731 1.6770 1.6786 1.6846 1.6923 1.7291 1.7333 1.7746 1.7966 1.8001 1.8073 1.8377 1.8394 1.8527 1.8720 1.8747 1.8776 1.9164 1.9187 1.9218 1.9407 1.9472 1.9493 1.9504 1.9556 1.9599 1.9618 1.9690 2.0733 2.0764 2.0798 2.1003 2.1031 2.1040 2.1098 2.1114 2.1143 2.1443 2.1473 2.1536 2.1772 2.2219 2.2256 2.2360 2.2384 2.2414 2.2730 2.9615 2.9799 3.0154 3.1750 3.1899 3.4125 3.4765 3.4811 3.4863 3.4919 3.4954 3.4999 3.7646 3.9621 3.9663 3.9818 3.9873 3.9983 4.0894 4.4460 4.4632 4.5871 5.1320 5.1492 5.1578 5.1662 5.1877 5.2057 5.2258 5.2587 5.4144 5.7167 6.9480 6.9799 7.0070 7.0347 7.0516 7.0975 7.1417 7.4656 7.5310 7.6611 7.7441 7.9322 8.1703 8.2520 8.3468 8.4872 8.6180 8.8177 8.9553 8.9931 9.0012 9.0215 9.0507 9.1238 9.2542 9.3146 9.4750 9.5707 9.6394 9.6930 9.7547 9.8300 9.9450 9.9846 10.1085 10.1869 10.2315 10.2616 10.3107 10.3679 10.4446 10.5526 10.6183</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99993 0.99990 0.99910 0.99841 0.99658 0.99524 0.97001 0.96109 0.90823 0.83374 0.78622 0.54017 0.49823 0.42637 0.34396 0.19450 0.16544 0.15087 0.12929 0.06889 0.01171 0.00952 0.00497 0.00375 0.00290 0.00069 0.00021 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99996 0.99974 0.99897 0.99695 0.99025 0.86011 0.71399 0.63613 0.40662 0.20372 0.13426 0.06221 0.02754 0.00824 0.00496 0.00017 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99997 0.99986 0.99865 0.99744 0.98849 0.86420 0.69591 0.63410 0.43958 0.20645 0.11208 0.07713 0.02658 0.01091 0.00475 0.00019 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99997 0.99979 0.99903 0.99766 0.98442 0.86910 0.70558 0.64048 0.40198 0.18167 0.12838 0.06939 0.02683 0.00963 0.00349 0.00022 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.99998 0.99972 0.99448 0.99211 0.98873 0.67290 0.63312 0.57729 0.24268 0.15779 0.13599 0.12445 0.08083 0.05461 0.04566 0.02110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="186"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.007958 0.007272 0.197298 0.002615 -0.009139 0.166809 0.011611 0.011649 0.179396 -0.020806 -0.004156 0.190371 0.002948 0.034910 0.179957 -0.022512 0.011119 0.168450 -0.000964 -0.005467 0.195415 0.021864 -0.018987 0.171458 0.012694 -0.017874 0.163920 0.006803 0.002534 0.180845 -0.029790 -0.008854 0.176926 -0.004790 -0.001177 0.180607 0.016533 -0.014635 -0.202597 -0.006029 0.000576 -0.213624 0.003218 0.010108 -0.216797 -0.002610 0.005385 -0.204999 0.029184 0.067908 -0.137596 -0.021155 0.071460 -0.200417 0.080090 -0.003278 -0.177881 0.026539 -0.025413 -0.192942 0.041833 -0.051610 -0.118563 -0.063545 0.008423 -0.137411 -0.034894 -0.063477 -0.188867 -0.003808 -0.007424 -0.200886 0.001342 0.000232 -0.005183 -0.001395 -0.009462 -0.004643 0.020903 0.013182 -0.002573 0.000263 0.016510 -0.006262 0.000085 -0.006531 0.005587 -0.017100 0.019287 -0.004567 0.022149 -0.010548 0.003753 -0.000999 0.005025 -0.001937 0.000237 -0.025616 -0.000712 -0.015756 -0.011102 -0.010647 -0.001797 0.008578 -0.002117 -0.004277 -0.006719 -0.001343 0.003672 -0.024522 -0.032024 0.003679 0.005048 -0.013793 0.006161 0.018913 -0.001073 0.011166 0.001655 0.001304 -0.009666 0.007245 0.015232 0.000185 0.004472 -0.003242 0.009638 0.007655 0.003265 0.005637 -0.009308 0.014980 -0.008144 -0.013013 -0.001607 -0.020660 0.008649 -0.030495 0.002983 0.003576 -0.013566 0.004281 -0.012264 -0.026470 -0.004698 0.005224 0.008688 -0.007442 -0.001845 -0.005116 0.009061 -0.000332 0.016315 0.003521 0.005026 0.023127 -0.004340 -0.006866 0.013360 -0.007272 -0.009696 -0.008473 -0.004735 -0.000782 0.020324 -0.036059 -0.016892 -0.030196 -0.020251 0.008600 0.016447 0.006006 -0.012499 -0.008546 -0.010215 0.005050 0.034635 -0.103247 -0.007194 -0.245070 -0.001856 -0.014927 0.111444 0.115951 0.056339 0.212323 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-331.36173564</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-331.29689903</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-331.32931733</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.9259</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2371067E-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="0.71973975"
                        xFract="0.00039192"
                        y3="1.24077578"
                        yFract="0.16624993"
                        z3="4.03212533"
                        zFract="0.20160627"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18839328"
                        xFract="0.33424317"
                        y3="7.46153755"
                        yFract="0.99976169"
                        z3="4.031917"
                        zFract="0.20159585"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87568296"
                        xFract="0.16687796"
                        y3="2.48990307"
                        yFract="0.33361887"
                        z3="4.02806137"
                        zFract="0.20140307"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03200712"
                        xFract="0.50040015"
                        y3="1.24640293"
                        yFract="0.1670039"
                        z3="4.02680799"
                        zFract="0.2013404"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18852089"
                        xFract="0.83415589"
                        y3="-0.00025474"
                        yFract="-0.00003413"
                        z3="4.03010596"
                        zFract="0.2015053"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17776409"
                        xFract="0.66530135"
                        y3="2.5015435"
                        yFract="0.33517855"
                        z3="4.06178978"
                        zFract="0.20308949"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87827329"
                        xFract="0.000807"
                        y3="4.97326971"
                        yFract="0.66636193"
                        z3="4.03368317"
                        zFract="0.20168416"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04802915"
                        xFract="0.3355465"
                        y3="3.73486373"
                        yFract="0.50042952"
                        z3="4.06488006"
                        zFract="0.203244"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03239231"
                        xFract="0.16743495"
                        y3="6.21711924"
                        yFract="0.8330237"
                        z3="4.03356724"
                        zFract="0.20167836"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.1794136"
                        xFract="0.50046927"
                        y3="4.96478845"
                        yFract="0.66522553"
                        z3="4.06472882"
                        zFract="0.20323644"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33734599"
                        xFract="0.83349924"
                        y3="3.73142107"
                        yFract="0.49996824"
                        z3="4.02998173"
                        zFract="0.20149909"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.34011777"
                        xFract="0.66708856"
                        y3="6.22017293"
                        yFract="0.83343286"
                        z3="4.0323114"
                        zFract="0.20161557"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00307902"
                        xFract="0.00026509"
                        y3="0.00137608"
                        yFract="0.00018438"
                        z3="6.03862139"
                        zFract="0.30193107"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.1614265"
                        xFract="0.16746222"
                        y3="1.24405359"
                        yFract="0.16668912"
                        z3="6.03309474"
                        zFract="0.30165474"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30042101"
                        xFract="0.33309029"
                        y3="2.47663144"
                        yFract="0.33184062"
                        z3="6.00901684"
                        zFract="0.30045084"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62344033"
                        xFract="0.50072613"
                        y3="7.4620819"
                        yFract="0.99983463"
                        z3="6.03222992"
                        zFract="0.3016115"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46587219"
                        xFract="0.66862094"
                        y3="1.21896029"
                        yFract="0.1633269"
                        z3="6.0117507"
                        zFract="0.30058754"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64740858"
                        xFract="0.8375184"
                        y3="2.47642183"
                        yFract="0.33181253"
                        z3="6.01674284"
                        zFract="0.30083714"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16512129"
                        xFract="0.00125172"
                        y3="3.73141605"
                        yFract="0.49996757"
                        z3="6.03106002"
                        zFract="0.301553"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.2999619"
                        xFract="0.16481756"
                        y3="4.98758132"
                        yFract="0.66827952"
                        z3="6.02782156"
                        zFract="0.30139108"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46294591"
                        xFract="0.33167149"
                        y3="6.24341229"
                        yFract="0.83654667"
                        z3="6.02186852"
                        zFract="0.30109343"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46572799"
                        xFract="0.50073365"
                        y3="3.72470236"
                        yFract="0.49906801"
                        z3="6.18653632"
                        zFract="0.30932682"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.65029021"
                        xFract="0.66979244"
                        y3="4.98499667"
                        yFract="0.66793321"
                        z3="6.01874703"
                        zFract="0.30093735"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.78074752"
                        xFract="0.83427534"
                        y3="6.21988127"
                        yFract="0.83339378"
                        z3="6.03807755"
                        zFract="0.30190388"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.02586854"
                        xFract="0.28787077"
                        y3="0.94401689"
                        yFract="0.12648759"
                        z3="8.65310096"
                        zFract="0.43265505"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.99108054"
                        xFract="0.09423607"
                        y3="2.04202545"
                        yFract="0.27360833"
                        z3="9.59378222"
                        zFract="0.47968911"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.15646802"
                        xFract="0.30087212"
                        y3="0.97615553"
                        yFract="0.13079381"
                        z3="10.43466727"
                        zFract="0.52173336"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.01428287"
                        xFract="0.23966667"
                        y3="3.37552571"
                        yFract="0.45228229"
                        z3="10.28890052"
                        zFract="0.51444503"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.8662464"
                        xFract="0.22742348"
                        y3="3.30186854"
                        yFract="0.44241306"
                        z3="8.51961142"
                        zFract="0.42598057"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.51766152"
                        xFract="0.54078266"
                        y3="1.48480618"
                        yFract="0.19894724"
                        z3="8.36820803"
                        zFract="0.4184104"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.67578265"
                        xFract="0.5638658"
                        y3="1.41412646"
                        yFract="0.18947696"
                        z3="10.15188595"
                        zFract="0.5075943"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.90755901"
                        xFract="0.60802097"
                        y3="2.88853774"
                        yFract="0.38703141"
                        z3="11.05729577"
                        zFract="0.55286479"/>
                  <atom elementType="C"
                        id="a57"
                        x3="2.99678767"
                        xFract="0.24051886"
                        y3="1.60045188"
                        yFract="0.21444246"
                        z3="9.54035244"
                        zFract="0.47701762"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.05618792"
                        xFract="0.29033111"
                        y3="2.69185785"
                        yFract="0.36067852"
                        z3="9.42337049"
                        zFract="0.47116852"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.46968181"
                        xFract="0.49498904"
                        y3="2.0852474"
                        yFract="0.27939958"
                        z3="9.30040955"
                        zFract="0.46502048"/>
                  <atom elementType="C"
                        id="a60"
                        x3="6.50470002"
                        xFract="0.54283393"
                        y3="3.1637885"
                        yFract="0.4239119"
                        z3="9.20712056"
                        zFract="0.46035603"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.76596544"
                        xFract="0.52890962"
                        y3="3.82415649"
                        yFract="0.51239374"
                        z3="8.20066177"
                        zFract="0.41003309"/>
                  <atom elementType="O"
                        id="a62"
                        x3="7.19112854"
                        xFract="0.60101105"
                        y3="3.48432913"
                        yFract="0.46686072"
                        z3="10.3377797"
                        zFract="0.51688898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O2">
                  <atomArray count="4 8 48 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2897.3248000000026</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
