<?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">2022-04-04T20:50:00.000</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="0.71930856"
                        xFract="0.00042451"
                        y3="1.23954247"
                        yFract="0.16608468"
                        z3="4.0370794"
                        zFract="0.20185397"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18204343"
                        xFract="0.33368391"
                        y3="7.4588871"
                        yFract="0.99940656"
                        z3="4.0367338"
                        zFract="0.20183669"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87430128"
                        xFract="0.16713686"
                        y3="2.4836454"
                        yFract="0.33278041"
                        z3="4.0349514"
                        zFract="0.20174757"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03073318"
                        xFract="0.50062184"
                        y3="1.24088736"
                        yFract="0.16626488"
                        z3="4.03273"
                        zFract="0.2016365"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49297433"
                        xFract="0.8338376"
                        y3="7.46002824"
                        yFract="0.99955946"
                        z3="4.0366512"
                        zFract="0.20183256"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18230683"
                        xFract="0.66678316"
                        y3="2.48729332"
                        yFract="0.33326919"
                        z3="4.0432348"
                        zFract="0.20216174"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87498606"
                        xFract="0.00053068"
                        y3="4.97170065"
                        yFract="0.66615169"
                        z3="4.0367266"
                        zFract="0.20183633"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.03265183"
                        xFract="0.33413054"
                        y3="3.72936496"
                        yFract="0.49969275"
                        z3="4.0460614"
                        zFract="0.20230307"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02815023"
                        xFract="0.16706757"
                        y3="6.21525548"
                        yFract="0.83277398"
                        z3="4.0385968"
                        zFract="0.20192984"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18031968"
                        xFract="0.50018913"
                        y3="4.97053929"
                        yFract="0.66599608"
                        z3="4.047571"
                        zFract="0.20237855"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33633327"
                        xFract="0.83363452"
                        y3="3.72764765"
                        yFract="0.49946265"
                        z3="4.035081"
                        zFract="0.20175405"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33783282"
                        xFract="0.66715182"
                        y3="6.215271"
                        yFract="0.83277606"
                        z3="4.0344462"
                        zFract="0.20172231"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.30986271"
                        xFract="0.00019836"
                        y3="7.46194034"
                        yFract="0.99981566"
                        z3="6.0381338"
                        zFract="0.30190669"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15419582"
                        xFract="0.16689827"
                        y3="1.23994751"
                        yFract="0.16613895"
                        z3="6.0346252"
                        zFract="0.30173126"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30742036"
                        xFract="0.33388065"
                        y3="2.47695723"
                        yFract="0.33188427"
                        z3="6.0269774"
                        zFract="0.30134887"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.6205424"
                        xFract="0.50055378"
                        y3="7.45963522"
                        yFract="0.9995068"
                        z3="6.026996"
                        zFract="0.3013498"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46546458"
                        xFract="0.66743582"
                        y3="1.23594411"
                        yFract="0.16560254"
                        z3="6.033657"
                        zFract="0.30168285"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.6236934"
                        xFract="0.83440253"
                        y3="2.4818554"
                        yFract="0.33254057"
                        z3="6.0353386"
                        zFract="0.30176693"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.15815945"
                        xFract="0.0007413"
                        y3="3.7269767"
                        yFract="0.49937275"
                        z3="6.0302688"
                        zFract="0.30151344"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30690458"
                        xFract="0.16650263"
                        y3="4.97445402"
                        yFract="0.66652061"
                        z3="6.040843"
                        zFract="0.30204215"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46259974"
                        xFract="0.33310044"
                        y3="6.22148332"
                        yFract="0.83360844"
                        z3="6.0426248"
                        zFract="0.30213124"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46962754"
                        xFract="0.50136022"
                        y3="3.72210398"
                        yFract="0.49871986"
                        z3="6.0640734"
                        zFract="0.30320367"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.62932679"
                        xFract="0.66823899"
                        y3="4.97187477"
                        yFract="0.66617502"
                        z3="6.0311242"
                        zFract="0.30155621"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77766059"
                        xFract="0.83407004"
                        y3="6.21759896"
                        yFract="0.83308798"
                        z3="6.0333382"
                        zFract="0.30166691"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.90006689"
                        xFract="0.43483596"
                        y3="1.99652834"
                        yFract="0.26751223"
                        z3="10.1937254"
                        zFract="0.50968627"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.7657417"
                        xFract="0.42084183"
                        y3="1.97275552"
                        yFract="0.26432694"
                        z3="8.4136586"
                        zFract="0.42068293"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.35853038"
                        xFract="0.22519899"
                        y3="2.45568275"
                        yFract="0.32903373"
                        z3="9.4004212"
                        zFract="0.47002106"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.62486733"
                        xFract="0.2350705"
                        y3="4.50169429"
                        yFract="0.60317615"
                        z3="10.1905582"
                        zFract="0.50952791"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.4167069"
                        xFract="0.21227476"
                        y3="4.48141348"
                        yFract="0.60045875"
                        z3="8.4113546"
                        zFract="0.42056773"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.44307844"
                        xFract="0.35985528"
                        y3="5.78831178"
                        yFract="0.77556835"
                        z3="10.1373632"
                        zFract="0.50686816"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.52941915"
                        xFract="0.36080153"
                        y3="5.92373395"
                        yFract="0.79371339"
                        z3="8.3544978"
                        zFract="0.41772489"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.68907264"
                        xFract="0.69646757"
                        y3="4.65399997"
                        yFract="0.62358339"
                        z3="10.1781674"
                        zFract="0.50890837"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.80443695"
                        xFract="0.60462639"
                        y3="6.22469635"
                        yFract="0.83403895"
                        z3="9.3181952"
                        zFract="0.46590976"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.75582845"
                        xFract="0.7013771"
                        y3="4.69634168"
                        yFract="0.6292567"
                        z3="8.396097"
                        zFract="0.41980485"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.4540407"
                        xFract="0.34867619"
                        y3="2.51006353"
                        yFract="0.33632014"
                        z3="9.3296938"
                        zFract="0.46648469"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.90394365"
                        xFract="0.30416908"
                        y3="3.95365955"
                        yFract="0.52974569"
                        z3="9.269194"
                        zFract="0.4634597"/>
                  <atom elementType="C"
                        id="a61"
                        x3="6.85497767"
                        xFract="0.44011168"
                        y3="5.30378441"
                        yFract="0.71064716"
                        z3="9.2303994"
                        zFract="0.46151997"/>
                  <atom elementType="C"
                        id="a62"
                        x3="8.36417553"
                        xFract="0.62100275"
                        y3="5.2176973"
                        yFract="0.69911246"
                        z3="9.2915678"
                        zFract="0.46457839"/>
                  <atom elementType="O"
                        id="a63"
                        x3="6.32093283"
                        xFract="0.46622013"
                        y3="3.98908038"
                        yFract="0.53449168"
                        z3="9.1040988"
                        zFract="0.45520494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" 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="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a34" 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="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
               </bondArray>
               <formula concise="C4H10Ni48O">
                  <atomArray count="4 10 48 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3254000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">512.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE 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 10 4 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-20.1584 -13.5004 -12.2048 -9.4610 -9.0277 -6.9990 -6.5017 -6.3124 -5.5639 -5.1276 -4.8472 -4.4526 -4.4502 -4.4476 -4.4404 -4.4336 -4.4288 -3.9817 -3.8152 -3.4964 -3.4607 -3.4039 -3.3915 -3.3907 -3.3805 -3.3058 -3.2981 -3.2654 -3.0558 -3.0538 -3.0495 -2.9415 -2.9383 -2.9368 -2.9022 -2.6013 -2.5395 -2.5361 -2.5304 -2.4382 -2.4320 -2.4292 -2.3665 -2.3625 -2.3586 -2.3507 -2.3478 -2.3213 -2.2866 -2.2857 -2.2847 -2.0830 -2.0776 -2.0525 -2.0495 -2.0127 -2.0101 -2.0069 -1.9939 -1.9891 -1.9873 -1.9797 -1.9780 -1.9725 -1.9196 -1.9188 -1.8927 -1.8914 -1.8902 -1.7665 -1.7641 -1.7636 -1.7612 -1.7581 -1.7561 -1.7492 -1.7474 -1.7466 -1.7454 -1.5325 -1.5277 -1.5248 -1.5203 -1.5194 -1.5178 -1.5149 -1.5135 -1.4124 -1.4122 -1.4070 -1.4048 -1.4005 -1.3935 -1.1495 -1.1479 -1.1452 -1.1417 -1.1411 -1.1376 -1.1346 -1.1293 -1.1257 -1.1081 -1.1067 -1.0633 -1.0464 -1.0460 -1.0447 -1.0384 -1.0322 -1.0298 -1.0087 -0.9770 -0.9249 -0.9225 -0.9205 -0.9173 -0.9155 -0.9144 -0.9113 -0.9110 -0.9087 -0.9063 -0.8587 -0.8579 -0.7869 -0.7859 -0.7836 -0.7818 -0.7769 -0.7764 -0.7735 -0.7720 -0.7435 -0.7415 -0.7378 -0.7363 -0.7312 -0.6134 -0.6130 -0.6101 -0.6089 -0.5895 -0.5477 -0.5380 -0.5378 -0.5248 -0.5205 -0.4504 -0.4345 -0.4332 -0.4322 -0.4292 -0.4284 -0.4239 -0.4222 -0.4160 -0.4040 -0.4037 -0.3001 -0.2952 -0.2905 -0.2875 -0.2834 -0.2566 -0.1195 -0.1148 -0.1107 -0.0957 -0.0940 -0.0902 -0.0861 -0.0853 -0.0833 -0.0818 -0.0789 -0.0604 -0.0278 -0.0253 -0.0217 -0.0194 -0.0142 0.0467 0.1047 0.1066 0.2279 0.2304 0.2320 0.2355 0.2383 0.2404 0.2421 0.2432 0.2525 0.2543 0.3532 0.3541 0.4230 0.4236 0.5151 0.5199 0.5205 0.5231 0.5272 0.5320 0.5552 0.5556 0.5584 0.5607 0.5632 0.5643 0.5679 0.5730 0.5778 0.5801 0.5818 0.5860 0.5868 0.5887 0.6661 0.6686 0.6763 0.6785 0.6824 0.6957 0.7552 0.7615 0.7620 0.7641 0.7662 0.7682 0.7702 0.7705 0.7757 0.7763 0.8074 0.8140 0.8163 0.8179 0.8216 0.8253 0.8303 0.8543 0.8550 0.8566 0.8577 0.8624 0.8644 0.9082 0.9085 0.9099 0.9105 0.9132 0.9140 0.9159 0.9183 0.9186 0.9452 0.9479 0.9518 0.9828 0.9834 1.0315 1.0359 1.0368 1.0413 1.0548 1.0596 1.0638 1.2560 1.2574 1.2585 1.9035 1.9217 1.9375 1.9419 1.9688 1.9739 2.0227 2.2080 2.2151 2.2157 3.4285 3.4375 3.4384 4.0456 4.0491 4.0597 4.0706 4.0751 4.0773 4.0945 4.1370 4.1417 4.2116 4.2190 4.2201 4.9719 5.9983 6.0422 6.0844 6.1065 6.1748 6.2460 6.2719 6.4009 6.4035 6.5861 6.5879 6.6962 6.6981 7.0323 7.0695 7.1702 7.2686 7.3280 7.3416 7.4466 7.5373 7.5422 7.5473 7.5874 7.6186 7.6318 7.7102 7.9101 7.9918 8.0422 8.1998 8.2414 8.2627 8.3136 8.4470 8.5017 8.5087 8.6231 8.7507 8.7963 8.8635 8.9420 9.0928 9.2144 9.2454 9.4052 9.4253 9.5177 9.6540 9.8396 -20.1584 -13.5015 -12.2023 -9.4621 -9.0304 -6.6898 -6.4983 -6.2993 -5.7665 -5.2890 -5.1469 -4.9574 -4.9287 -4.8404 -4.4639 -3.8821 -3.8093 -3.7961 -3.6736 -3.6643 -3.6613 -3.3849 -3.3493 -3.1533 -3.1483 -3.0966 -3.0712 -2.9896 -2.9788 -2.9627 -2.9162 -2.9106 -2.9037 -2.8592 -2.7840 -2.6487 -2.6101 -2.5871 -2.5356 -2.5098 -2.4771 -2.4594 -2.4321 -2.4297 -2.4204 -2.4152 -2.3975 -2.3935 -2.3819 -2.3507 -2.2737 -2.2661 -2.2561 -2.2224 -2.2198 -2.1766 -2.1754 -2.1357 -2.1351 -2.1234 -2.1222 -2.1187 -1.9987 -1.9443 -1.8950 -1.8546 -1.8540 -1.8362 -1.8178 -1.8163 -1.8148 -1.8110 -1.8087 -1.7918 -1.7703 -1.7621 -1.6298 -1.6267 -1.5923 -1.5660 -1.5619 -1.5265 -1.5176 -1.4994 -1.4552 -1.4504 -1.3994 -1.3759 -1.3559 -1.3546 -1.3306 -1.3256 -1.2592 -1.2158 -1.1759 -1.1700 -1.1670 -1.1469 -1.1432 -1.1261 -1.1212 -1.0965 -1.0902 -1.0801 -1.0649 -1.0574 -0.9673 -0.9652 -0.9342 -0.9264 -0.8905 -0.8711 -0.8577 -0.8547 -0.8503 -0.8476 -0.8305 -0.8224 -0.8155 -0.8065 -0.7872 -0.7843 -0.7580 -0.7563 -0.7419 -0.6896 -0.6849 -0.6838 -0.6810 -0.6754 -0.6702 -0.6654 -0.6624 -0.6495 -0.6430 -0.6365 -0.6344 -0.6152 -0.6025 -0.6007 -0.5939 -0.5901 -0.5395 -0.5136 -0.5050 -0.4973 -0.4902 -0.4835 -0.4817 -0.4690 -0.4670 -0.4585 -0.4565 -0.4405 -0.4015 -0.3980 -0.3851 -0.3727 -0.3603 -0.3296 -0.3238 -0.3171 -0.3048 -0.2988 -0.2969 -0.2952 -0.2669 -0.1799 -0.1298 -0.1088 -0.0974 -0.0870 -0.0667 -0.0472 -0.0276 -0.0207 -0.0188 0.0034 0.0063 0.0127 0.0167 0.0229 0.0253 0.0441 0.0630 0.0693 0.1390 0.1639 0.1844 0.1963 0.2042 0.2101 0.2457 0.2491 0.2663 0.2705 0.2749 0.3021 0.3068 0.3458 0.3593 0.3809 0.3898 0.3924 0.4029 0.4045 0.4092 0.4162 0.4260 0.4315 0.4393 0.4718 0.4756 0.5040 0.5086 0.5134 0.5247 0.5302 0.5428 0.5479 0.5644 0.5879 0.5904 0.5928 0.5944 0.5995 0.6194 0.6408 0.7167 0.7224 0.7466 0.7514 0.7598 0.7606 0.7652 0.7685 0.7793 0.8017 0.8136 0.8158 0.8217 0.8238 0.8301 0.8396 0.8430 0.8875 0.8901 0.8922 0.8969 0.8997 0.9133 0.9154 0.9180 0.9311 0.9331 0.9362 0.9406 0.9441 0.9496 0.9724 0.9912 1.0083 1.0327 1.0582 1.0605 1.1695 1.1709 1.2029 1.3778 1.3804 1.5279 1.5448 1.5933 1.5953 1.7702 1.8309 2.1843 2.1869 2.2309 2.6241 2.6332 2.7705 2.8705 3.1266 3.5032 3.5078 3.5480 3.5577 3.5787 3.7394 3.9951 4.3509 4.5383 4.5843 4.6998 4.9080 4.9741 4.9889 5.2078 5.2434 5.4538 5.4773 5.5720 5.5889 5.7942 5.8486 5.9724 6.0452 6.3770 6.3995 6.7608 6.8181 7.0887 7.2179 7.2776 7.4533 7.6716 7.7400 7.8066 7.8923 7.9408 7.9930 8.0485 8.1052 8.1744 8.2178 8.3394 8.3844 8.4850 8.5442 8.6640 8.7079 8.7937 8.8198 8.8655 8.9885 9.0682 9.1164 9.1475 9.2053 9.3067 9.3445 9.4183 9.5049 9.5603 9.7006 9.8624 10.1547 -20.1584 -13.5039 -12.1961 -9.4728 -9.0276 -6.6896 -6.4974 -6.2983 -5.7677 -5.2955 -5.1417 -4.9573 -4.9315 -4.8244 -4.4601 -3.9017 -3.8095 -3.7943 -3.6734 -3.6654 -3.6613 -3.3786 -3.3214 -3.1530 -3.1478 -3.0967 -3.0718 -2.9908 -2.9793 -2.9625 -2.9307 -2.9106 -2.9061 -2.8602 -2.7837 -2.6601 -2.6136 -2.5895 -2.5263 -2.5052 -2.4760 -2.4629 -2.4313 -2.4301 -2.4209 -2.4144 -2.3976 -2.3933 -2.3861 -2.3505 -2.2741 -2.2659 -2.2556 -2.2214 -2.2206 -2.1767 -2.1746 -2.1366 -2.1354 -2.1233 -2.1223 -2.1186 -1.9987 -1.9444 -1.8949 -1.8563 -1.8524 -1.8363 -1.8177 -1.8161 -1.8152 -1.8108 -1.8097 -1.7906 -1.7670 -1.7654 -1.6303 -1.6270 -1.5921 -1.5662 -1.5618 -1.5256 -1.5178 -1.5000 -1.4539 -1.4516 -1.3994 -1.3758 -1.3561 -1.3550 -1.3289 -1.3273 -1.2587 -1.2152 -1.1759 -1.1700 -1.1673 -1.1474 -1.1430 -1.1266 -1.1213 -1.0966 -1.0897 -1.0804 -1.0646 -1.0567 -0.9689 -0.9634 -0.9341 -0.9268 -0.8907 -0.8699 -0.8580 -0.8532 -0.8505 -0.8480 -0.8305 -0.8229 -0.8155 -0.8066 -0.7875 -0.7838 -0.7581 -0.7560 -0.7424 -0.6926 -0.6855 -0.6834 -0.6795 -0.6761 -0.6699 -0.6653 -0.6629 -0.6497 -0.6431 -0.6365 -0.6340 -0.6150 -0.6031 -0.5988 -0.5931 -0.5897 -0.5453 -0.5128 -0.5055 -0.4960 -0.4929 -0.4869 -0.4797 -0.4690 -0.4671 -0.4569 -0.4552 -0.4396 -0.4014 -0.3982 -0.3805 -0.3736 -0.3603 -0.3300 -0.3241 -0.3155 -0.3064 -0.2997 -0.2973 -0.2956 -0.2592 -0.1799 -0.1305 -0.1096 -0.0941 -0.0900 -0.0669 -0.0507 -0.0255 -0.0227 -0.0194 0.0039 0.0067 0.0123 0.0195 0.0207 0.0274 0.0422 0.0649 0.0671 0.1404 0.1635 0.1845 0.1963 0.2046 0.2100 0.2442 0.2495 0.2674 0.2703 0.2733 0.3041 0.3053 0.3474 0.3573 0.3815 0.3890 0.3919 0.4030 0.4039 0.4093 0.4157 0.4263 0.4308 0.4415 0.4720 0.4749 0.5034 0.5103 0.5129 0.5256 0.5290 0.5429 0.5484 0.5643 0.5875 0.5906 0.5919 0.5955 0.5995 0.6196 0.6400 0.7181 0.7218 0.7486 0.7492 0.7580 0.7606 0.7658 0.7703 0.7781 0.8017 0.8141 0.8168 0.8190 0.8233 0.8301 0.8405 0.8431 0.8883 0.8899 0.8928 0.8937 0.9010 0.9137 0.9159 0.9180 0.9306 0.9327 0.9350 0.9413 0.9459 0.9491 0.9725 0.9933 1.0062 1.0328 1.0586 1.0601 1.1698 1.1706 1.2016 1.3783 1.3801 1.5300 1.5444 1.5940 1.5950 1.7706 1.8308 2.1844 2.1876 2.2302 2.6251 2.6326 2.7753 2.8644 3.1258 3.5052 3.5094 3.5478 3.5551 3.5789 3.7395 3.9932 4.3521 4.5378 4.5841 4.6997 4.9075 4.9726 4.9873 5.2052 5.2438 5.4519 5.4820 5.5685 5.5875 5.7940 5.8457 5.9726 6.0428 6.3737 6.3979 6.7499 6.8605 7.0388 7.1435 7.3066 7.4481 7.6873 7.7054 7.7933 7.9083 7.9370 7.9921 8.0753 8.1041 8.1782 8.2272 8.3317 8.3694 8.5213 8.5583 8.6667 8.7088 8.7950 8.8277 8.8654 8.9690 9.0753 9.1291 9.1719 9.2021 9.2911 9.3979 9.4597 9.5253 9.6237 9.8103 9.8987 10.0775 -20.1584 -13.5051 -12.1936 -9.4736 -9.0298 -6.6887 -6.4933 -6.2954 -5.7742 -5.3179 -5.0996 -4.9604 -4.9528 -4.8204 -4.4495 -3.9353 -3.8014 -3.7955 -3.6721 -3.6641 -3.6590 -3.3778 -3.3091 -3.1545 -3.1494 -3.0931 -3.0734 -2.9952 -2.9780 -2.9734 -2.9280 -2.9081 -2.9029 -2.8615 -2.7842 -2.6329 -2.6035 -2.5940 -2.5578 -2.5151 -2.4737 -2.4569 -2.4324 -2.4310 -2.4199 -2.4177 -2.3978 -2.3942 -2.3699 -2.3491 -2.2718 -2.2664 -2.2627 -2.2210 -2.2175 -2.1781 -2.1767 -2.1360 -2.1349 -2.1243 -2.1201 -2.1194 -1.9919 -1.9453 -1.8939 -1.8560 -1.8541 -1.8359 -1.8171 -1.8159 -1.8150 -1.8108 -1.8082 -1.7920 -1.7696 -1.7663 -1.6273 -1.6253 -1.5910 -1.5677 -1.5607 -1.5265 -1.5191 -1.4978 -1.4605 -1.4515 -1.3996 -1.3757 -1.3573 -1.3552 -1.3290 -1.3270 -1.2564 -1.2144 -1.1756 -1.1699 -1.1686 -1.1455 -1.1428 -1.1264 -1.1226 -1.0958 -1.0919 -1.0808 -1.0658 -1.0549 -0.9701 -0.9654 -0.9336 -0.9277 -0.8936 -0.8750 -0.8592 -0.8538 -0.8519 -0.8494 -0.8253 -0.8167 -0.8142 -0.8083 -0.7846 -0.7812 -0.7575 -0.7556 -0.7412 -0.7043 -0.6860 -0.6833 -0.6796 -0.6756 -0.6717 -0.6660 -0.6606 -0.6492 -0.6435 -0.6364 -0.6341 -0.6152 -0.6133 -0.5991 -0.5979 -0.5881 -0.5447 -0.5154 -0.5102 -0.5029 -0.4922 -0.4903 -0.4808 -0.4687 -0.4662 -0.4596 -0.4564 -0.4101 -0.4011 -0.3987 -0.3755 -0.3617 -0.3594 -0.3291 -0.3264 -0.3179 -0.3159 -0.2978 -0.2973 -0.2946 -0.2364 -0.1800 -0.1421 -0.1134 -0.0950 -0.0812 -0.0672 -0.0611 -0.0285 -0.0241 -0.0205 0.0034 0.0110 0.0140 0.0202 0.0238 0.0285 0.0357 0.0648 0.0789 0.1382 0.1635 0.1842 0.1951 0.2021 0.2090 0.2412 0.2525 0.2635 0.2700 0.2711 0.3028 0.3082 0.3470 0.3562 0.3770 0.3877 0.3904 0.4030 0.4043 0.4076 0.4209 0.4244 0.4379 0.4516 0.4700 0.4733 0.5037 0.5068 0.5140 0.5275 0.5293 0.5416 0.5498 0.5654 0.5859 0.5900 0.5923 0.5949 0.5959 0.6244 0.6365 0.7167 0.7216 0.7454 0.7537 0.7587 0.7597 0.7634 0.7733 0.7763 0.8024 0.8121 0.8151 0.8207 0.8240 0.8320 0.8403 0.8431 0.8873 0.8903 0.8926 0.8949 0.9009 0.9132 0.9149 0.9173 0.9300 0.9335 0.9354 0.9417 0.9450 0.9481 0.9722 0.9952 1.0076 1.0322 1.0581 1.0594 1.1689 1.1704 1.1956 1.3775 1.3800 1.5313 1.5594 1.5925 1.5946 1.7701 1.8314 2.1844 2.1884 2.2305 2.6221 2.6325 2.7836 2.8471 3.1291 3.5007 3.5178 3.5439 3.5557 3.5849 3.7399 3.9897 4.3501 4.5385 4.5823 4.7031 4.8988 4.9599 5.0093 5.2037 5.2402 5.4366 5.4834 5.5702 5.5944 5.7903 5.8307 5.9711 6.0329 6.3776 6.3959 6.7394 6.8934 7.0703 7.2182 7.3280 7.3799 7.6363 7.7398 7.7818 7.8831 7.9416 7.9586 8.0339 8.0917 8.1871 8.2158 8.3771 8.4035 8.4882 8.6112 8.6650 8.7083 8.7345 8.7697 8.9209 8.9923 9.1279 9.1642 9.2212 9.2559 9.3090 9.3977 9.4616 9.5208 9.6258 9.7878 9.9019 9.9991 -20.1585 -13.5051 -12.1937 -9.4737 -9.0300 -6.4939 -6.3394 -6.0769 -6.0676 -6.0176 -5.1642 -4.8285 -4.7398 -4.7062 -4.6917 -3.9215 -3.9062 -3.9027 -3.8874 -3.4305 -3.3407 -3.1984 -3.1953 -3.1808 -3.1728 -3.1495 -3.1344 -2.9395 -2.7781 -2.7733 -2.7709 -2.7649 -2.7624 -2.7607 -2.6997 -2.6945 -2.6870 -2.6311 -2.6182 -2.6157 -2.6134 -2.6080 -2.6040 -2.5627 -2.5322 -2.5213 -2.4793 -2.2920 -2.2913 -2.2904 -2.2389 -2.2364 -2.2360 -2.2291 -2.2271 -2.2256 -2.2114 -2.2071 -2.2057 -2.2030 -2.2011 -2.1907 -1.9979 -1.9884 -1.9872 -1.9833 -1.8610 -1.8595 -1.8567 -1.8542 -1.8532 -1.8494 -1.6780 -1.6769 -1.6761 -1.6749 -1.6733 -1.6708 -1.6472 -1.6423 -1.6404 -1.4485 -1.4419 -1.4406 -1.3780 -1.3743 -1.3720 -1.3699 -1.3684 -1.3626 -1.2693 -1.2680 -1.2653 -1.1709 -1.1667 -1.1660 -1.1215 -1.1197 -1.1144 -1.0848 -1.0815 -1.0796 -1.0776 -1.0742 -1.0731 -1.0173 -1.0139 -1.0084 -0.9451 -0.9408 -0.9380 -0.9363 -0.9344 -0.9331 -0.8473 -0.8396 -0.8382 -0.7320 -0.7292 -0.7250 -0.7138 -0.7029 -0.6992 -0.6949 -0.6927 -0.6900 -0.6560 -0.6471 -0.6458 -0.6431 -0.6397 -0.6381 -0.6362 -0.6315 -0.6293 -0.6246 -0.6216 -0.6178 -0.5384 -0.4777 -0.4761 -0.4736 -0.4720 -0.4701 -0.4681 -0.4674 -0.4653 -0.4599 -0.4502 -0.4465 -0.4418 -0.4190 -0.4175 -0.3657 -0.3099 -0.3085 -0.3034 -0.2994 -0.2973 -0.2892 -0.2704 -0.2609 -0.2581 -0.1517 -0.1456 -0.1434 -0.1329 -0.1308 -0.1279 -0.1250 -0.1223 -0.1210 -0.1202 -0.1189 -0.1170 -0.1010 -0.0820 -0.0550 -0.0512 -0.0476 -0.0464 0.0434 0.0451 0.0462 0.0495 0.0523 0.0544 0.0553 0.0576 0.0737 0.1258 0.1298 0.1373 0.1512 0.1529 0.1551 0.2786 0.2823 0.2976 0.3669 0.3720 0.3743 0.3849 0.3872 0.3931 0.3946 0.3965 0.4067 0.4496 0.4509 0.4527 0.4562 0.4572 0.4594 0.4619 0.4622 0.4669 0.4686 0.4708 0.4868 0.5618 0.5654 0.5680 0.5992 0.6012 0.6035 0.6055 0.6064 0.6089 0.6322 0.6362 0.6377 0.7201 0.7223 0.7259 0.7539 0.7559 0.7568 0.7624 0.7648 0.7688 0.7893 0.7914 0.7945 0.7967 0.8000 0.8032 0.8477 0.8492 0.8507 0.9227 0.9247 0.9263 0.9282 0.9298 0.9306 0.9708 0.9730 0.9840 0.9859 0.9894 0.9973 1.0003 1.0017 1.0040 1.0380 1.0424 1.0443 1.0456 1.0465 1.0501 2.2069 2.2119 2.2230 2.4485 2.4744 2.5538 2.6019 2.6061 2.6078 2.6085 2.6099 2.6137 3.2172 3.2196 3.2252 3.2273 3.2296 3.2314 3.8613 3.8948 3.9828 4.5610 4.5642 4.5710 4.5759 4.5806 4.5846 4.6513 4.6610 4.6699 5.7198 5.7315 5.8779 6.4495 6.4686 6.4921 6.5024 6.5090 6.5150 6.7667 6.7740 6.8599 7.0212 7.0365 7.1254 7.5443 7.7998 7.8362 8.0389 8.1109 8.2509 8.2839 8.3218 8.3632 8.3646 8.3855 8.4646 8.5239 8.5711 8.6660 8.7990 8.9033 8.9638 9.0146 9.0568 9.0950 9.1563 9.2388 9.2779 9.4734 9.5801 9.6281 9.6764 9.7026 9.7587 9.8539 10.0872</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99994 0.94084 0.92928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.93735 0.93134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99921 0.94557 0.93347 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-20.1532 -13.4895 -12.1916 -9.4448 -9.0025 -7.0115 -6.4739 -6.2812 -5.5652 -5.0927 -4.8182 -4.4245 -4.4214 -4.4193 -4.4133 -4.4059 -4.3997 -3.8897 -3.7532 -3.4274 -3.3860 -3.3066 -3.2938 -3.2919 -3.2835 -3.2162 -3.1985 -2.9019 -2.8768 -2.5836 -2.5815 -2.5793 -2.5431 -2.5215 -2.5200 -2.4957 -2.0871 -2.0831 -2.0798 -2.0734 -2.0676 -2.0527 -1.9397 -1.9263 -1.9187 -1.9177 -1.8788 -1.8779 -1.8766 -1.7513 -1.7501 -1.7470 -1.5310 -1.5296 -1.4888 -1.4834 -1.4614 -1.4609 -1.4256 -1.4221 -1.4035 -1.3988 -1.3961 -1.3901 -1.3881 -1.3831 -1.3040 -1.3039 -1.2885 -1.2875 -1.2863 -1.1245 -1.1233 -1.0546 -1.0534 -1.0518 -1.0506 -1.0450 -1.0406 -0.9065 -0.9061 -0.8526 -0.8503 -0.8478 -0.8451 -0.8444 -0.8404 -0.8397 -0.8355 -0.8310 -0.8269 -0.8244 -0.8162 -0.6091 -0.6056 -0.6019 -0.5371 -0.4528 -0.4455 -0.4447 -0.4425 -0.4401 -0.4380 -0.4275 -0.4151 -0.4062 -0.4005 -0.3992 -0.3906 -0.3886 -0.3842 -0.3706 -0.2796 -0.2759 -0.2754 -0.2715 -0.2694 -0.2661 -0.2622 -0.2407 -0.2355 -0.2350 -0.2233 -0.1667 -0.1308 -0.1299 -0.0990 -0.0977 -0.0952 -0.0932 -0.0923 -0.0765 -0.0080 -0.0067 -0.0061 -0.0049 -0.0019 0.0137 0.0177 0.0546 0.0558 0.1180 0.1197 0.1225 0.1329 0.1371 0.1377 0.1875 0.1878 0.2253 0.2264 0.3123 0.3151 0.3163 0.3189 0.3207 0.3235 0.3564 0.3568 0.3836 0.3854 0.3901 0.3908 0.3924 0.3938 0.5247 0.5315 0.5394 0.6415 0.6433 0.6453 0.6747 0.6763 0.6777 0.6799 0.6841 0.6875 0.7514 0.7540 0.7562 0.7597 0.7610 0.7665 0.7682 0.7769 0.9413 0.9459 0.9476 0.9481 0.9520 0.9534 0.9659 0.9706 0.9732 0.9764 1.0263 1.0267 1.1694 1.1706 1.2206 1.2229 1.2262 1.2273 1.2294 1.2322 1.2902 1.3266 1.3300 1.3315 1.3669 1.3689 1.3729 1.4062 1.4062 1.4100 1.4106 1.4150 1.4175 1.4389 1.4422 1.4466 1.4524 1.4603 1.4664 1.5389 1.5539 1.5569 1.5594 1.5623 1.5632 1.5691 1.5740 1.5768 1.5803 1.6023 1.6071 1.6166 1.6357 1.6446 1.6580 1.6598 1.6599 1.6621 1.6630 1.6644 1.6665 1.6691 1.6722 1.6828 1.6893 1.7110 1.7180 1.7284 1.7308 1.7331 1.7351 1.7364 1.7397 1.7546 1.7590 1.7617 1.7832 1.7856 1.8837 1.8877 1.8915 2.0275 2.0356 2.0422 2.0431 2.1394 2.1398 2.1406 2.4485 2.4553 2.4570 2.5261 2.5286 2.5397 2.5487 2.5541 2.5630 3.7031 3.7120 3.7153 4.3349 4.3409 4.3419 4.3869 4.3885 4.3893 4.4097 4.4410 4.4490 4.4677 4.4786 4.5031 6.3555 6.3866 6.4514 6.4721 6.5013 6.5216 6.6869 6.6895 6.8938 6.8958 6.9732 6.9748 7.3673 7.4879 7.6131 7.6247 7.7766 7.7782 7.8820 7.9580 8.0231 8.0828 8.2217 8.3477 8.5042 8.6067 8.7539 8.7868 8.7951 8.9721 9.0784 9.1182 9.1812 9.3009 9.3880 9.4231 9.4791 9.5767 9.6071 9.6120 9.6324 9.6546 9.6880 9.7735 9.8630 10.0026 10.0574 10.2301 10.4709 10.5011 10.6667 -20.1532 -13.4904 -12.1897 -9.4456 -9.0045 -6.7005 -6.4713 -6.2691 -5.7725 -5.2874 -5.1164 -4.9440 -4.9125 -4.8133 -4.4486 -3.8313 -3.7462 -3.7328 -3.5674 -3.5510 -3.5496 -3.3229 -3.2942 -2.9364 -2.8894 -2.8231 -2.8129 -2.8112 -2.7406 -2.7270 -2.6659 -2.5379 -2.5237 -2.4981 -2.3872 -2.3481 -2.3375 -2.3250 -2.2818 -2.0543 -2.0113 -2.0053 -1.9931 -1.9861 -1.9595 -1.9259 -1.9100 -1.8590 -1.8392 -1.7700 -1.7677 -1.7671 -1.7610 -1.7451 -1.6796 -1.6767 -1.6548 -1.5932 -1.5567 -1.5537 -1.5115 -1.5100 -1.4892 -1.4779 -1.3218 -1.2708 -1.2616 -1.2470 -1.2438 -1.2009 -1.1973 -1.1929 -1.1920 -1.1887 -1.0910 -1.0858 -1.0358 -1.0059 -1.0021 -0.9631 -0.9211 -0.8623 -0.8515 -0.8130 -0.8076 -0.7976 -0.7596 -0.7512 -0.7484 -0.7104 -0.6917 -0.6860 -0.6548 -0.6394 -0.6343 -0.6030 -0.5019 -0.4920 -0.4724 -0.4412 -0.4368 -0.4272 -0.4244 -0.4054 -0.3985 -0.3589 -0.3490 -0.3243 -0.3124 -0.2662 -0.2259 -0.2029 -0.1905 -0.1776 -0.1736 -0.1609 -0.1570 -0.1511 -0.1383 -0.1314 -0.1191 -0.1122 -0.0932 -0.0808 -0.0413 -0.0290 -0.0250 -0.0038 0.0167 0.0200 0.0266 0.0303 0.0377 0.0523 0.0556 0.0714 0.0814 0.0878 0.0943 0.1165 0.1203 0.1242 0.1313 0.1347 0.1413 0.1586 0.1638 0.2014 0.2140 0.2233 0.2355 0.2398 0.2435 0.2499 0.2920 0.3168 0.3188 0.3209 0.3253 0.3279 0.3329 0.3377 0.3455 0.3743 0.3762 0.3822 0.4657 0.4808 0.5647 0.6075 0.6155 0.6222 0.6525 0.6698 0.6714 0.6745 0.6873 0.7057 0.7202 0.7299 0.7343 0.7581 0.7621 0.7830 0.8379 0.8485 0.8501 0.8817 0.9071 0.9184 0.9546 0.9903 0.9933 0.9978 1.0065 1.0228 1.0275 1.0612 1.0639 1.0662 1.0674 1.0710 1.0920 1.1179 1.1346 1.1375 1.1443 1.1664 1.1720 1.1917 1.1984 1.2021 1.2196 1.2205 1.2652 1.2702 1.2743 1.3039 1.3078 1.3144 1.3208 1.3247 1.3364 1.3633 1.3644 1.3669 1.3903 1.5175 1.5206 1.5317 1.5396 1.5482 1.5523 1.5645 1.5689 1.6067 1.6119 1.6150 1.6177 1.6456 1.6515 1.6575 1.6654 1.6699 1.6848 1.6902 1.7117 1.7269 1.7627 1.7636 1.7674 1.7717 1.7748 1.7842 1.7886 1.7907 1.7985 1.8006 1.8119 1.8220 1.8772 1.8888 1.9185 1.9238 1.9480 1.9494 1.9556 1.9585 2.0929 2.0948 2.1746 2.1861 2.2308 2.2325 2.2680 2.5412 2.6740 2.6754 2.8405 3.0821 3.0910 3.1336 3.2460 3.4736 3.7414 3.7506 3.9408 3.9493 3.9733 4.2261 4.3336 4.6598 4.8935 4.9282 5.0346 5.1197 5.2784 5.2939 5.5533 5.7537 5.7683 5.7825 5.7977 6.0972 6.1359 6.2536 6.6642 7.4149 7.5534 7.6102 7.6968 7.9486 7.9925 8.0970 8.2222 8.3078 8.3668 8.4307 8.4553 8.5328 8.5917 8.7082 8.7897 8.9298 8.9476 8.9677 9.1003 9.1328 9.2183 9.3429 9.3789 9.4040 9.4774 9.6904 9.7693 9.8003 9.9118 10.0943 10.1280 10.2008 10.2406 10.3862 10.4192 10.5268 10.6263 10.7589 10.8313 10.9085 -20.1532 -13.4927 -12.1839 -9.4557 -9.0020 -6.7003 -6.4696 -6.2681 -5.7737 -5.2930 -5.1121 -4.9438 -4.9158 -4.7983 -4.4448 -3.8536 -3.7463 -3.7310 -3.5661 -3.5519 -3.5496 -3.3169 -3.2671 -2.9372 -2.9062 -2.8257 -2.8136 -2.8110 -2.7385 -2.7243 -2.6660 -2.5451 -2.5221 -2.5093 -2.3871 -2.3476 -2.3400 -2.3169 -2.2789 -2.0541 -2.0111 -2.0053 -1.9938 -1.9879 -1.9595 -1.9260 -1.9101 -1.8584 -1.8392 -1.7699 -1.7682 -1.7671 -1.7610 -1.7452 -1.6794 -1.6771 -1.6549 -1.5930 -1.5570 -1.5536 -1.5113 -1.5098 -1.4893 -1.4780 -1.3218 -1.2705 -1.2618 -1.2483 -1.2423 -1.2001 -1.1968 -1.1941 -1.1922 -1.1891 -1.0889 -1.0884 -1.0354 -1.0069 -1.0019 -0.9633 -0.9214 -0.8615 -0.8516 -0.8114 -0.8097 -0.7975 -0.7593 -0.7512 -0.7493 -0.7102 -0.6907 -0.6869 -0.6548 -0.6398 -0.6342 -0.6013 -0.4980 -0.4917 -0.4740 -0.4418 -0.4385 -0.4257 -0.4243 -0.4054 -0.3942 -0.3610 -0.3547 -0.3241 -0.3047 -0.2662 -0.2307 -0.2039 -0.1911 -0.1777 -0.1755 -0.1611 -0.1550 -0.1504 -0.1370 -0.1324 -0.1178 -0.1121 -0.0934 -0.0816 -0.0410 -0.0292 -0.0249 -0.0040 0.0171 0.0198 0.0255 0.0294 0.0377 0.0524 0.0561 0.0712 0.0813 0.0871 0.0947 0.1170 0.1207 0.1236 0.1329 0.1347 0.1414 0.1580 0.1644 0.2021 0.2134 0.2236 0.2357 0.2405 0.2441 0.2497 0.2920 0.3155 0.3196 0.3210 0.3259 0.3266 0.3330 0.3398 0.3454 0.3724 0.3782 0.3813 0.4656 0.4806 0.5637 0.6064 0.6180 0.6198 0.6523 0.6678 0.6732 0.6747 0.6872 0.7062 0.7204 0.7304 0.7336 0.7599 0.7614 0.7820 0.8373 0.8469 0.8524 0.8818 0.9073 0.9182 0.9537 0.9895 0.9946 0.9987 1.0060 1.0235 1.0262 1.0596 1.0634 1.0670 1.0689 1.0709 1.0908 1.1174 1.1355 1.1361 1.1436 1.1662 1.1731 1.1921 1.1983 1.2029 1.2185 1.2219 1.2657 1.2702 1.2745 1.3056 1.3071 1.3126 1.3226 1.3249 1.3347 1.3637 1.3643 1.3670 1.3896 1.5178 1.5207 1.5319 1.5394 1.5485 1.5525 1.5642 1.5693 1.6072 1.6106 1.6149 1.6177 1.6461 1.6505 1.6576 1.6656 1.6698 1.6848 1.6906 1.7111 1.7273 1.7627 1.7639 1.7679 1.7711 1.7745 1.7844 1.7886 1.7914 1.7980 1.7998 1.8124 1.8221 1.8806 1.8851 1.9176 1.9240 1.9469 1.9496 1.9573 1.9582 2.0930 2.0949 2.1767 2.1860 2.2313 2.2325 2.2677 2.5411 2.6742 2.6759 2.8401 3.0828 3.0900 3.1337 3.2449 3.4729 3.7401 3.7519 3.9406 3.9506 3.9738 4.2260 4.3316 4.6586 4.8934 4.9279 5.0345 5.1191 5.2748 5.2953 5.5517 5.7596 5.7654 5.7849 5.7958 6.0968 6.1317 6.2528 6.6632 7.3088 7.5460 7.6352 7.7655 7.9163 8.0414 8.0598 8.1494 8.3492 8.3978 8.4330 8.4862 8.5212 8.5590 8.7158 8.8303 8.9447 8.9556 9.0021 9.0942 9.1230 9.2590 9.3223 9.3606 9.4018 9.4437 9.6859 9.7192 9.8039 9.9457 10.0874 10.1508 10.2075 10.2701 10.3451 10.4251 10.4999 10.6074 10.7700 10.7901 10.9307 -20.1532 -13.4936 -12.1820 -9.4562 -9.0036 -6.6996 -6.4665 -6.2650 -5.7801 -5.3122 -5.0709 -4.9473 -4.9391 -4.7957 -4.4336 -3.8826 -3.7399 -3.7309 -3.5579 -3.5525 -3.5465 -3.3211 -3.2608 -2.9331 -2.9176 -2.8173 -2.8128 -2.8045 -2.7496 -2.7291 -2.6669 -2.5420 -2.5206 -2.4795 -2.3859 -2.3500 -2.3427 -2.3358 -2.2853 -2.0531 -2.0069 -2.0056 -1.9920 -1.9836 -1.9602 -1.9231 -1.9095 -1.8586 -1.8404 -1.7714 -1.7695 -1.7680 -1.7622 -1.7456 -1.6793 -1.6753 -1.6553 -1.5945 -1.5541 -1.5535 -1.5129 -1.5123 -1.4892 -1.4787 -1.3219 -1.2681 -1.2599 -1.2490 -1.2435 -1.2011 -1.1989 -1.1918 -1.1894 -1.1873 -1.0933 -1.0885 -1.0336 -1.0024 -1.0011 -0.9644 -0.9211 -0.8627 -0.8528 -0.8285 -0.8076 -0.7958 -0.7580 -0.7505 -0.7493 -0.7075 -0.6902 -0.6889 -0.6545 -0.6366 -0.6351 -0.5944 -0.4959 -0.4876 -0.4774 -0.4450 -0.4378 -0.4310 -0.4259 -0.4073 -0.4036 -0.3802 -0.3576 -0.3239 -0.2728 -0.2645 -0.2322 -0.2062 -0.1979 -0.1784 -0.1774 -0.1610 -0.1538 -0.1448 -0.1368 -0.1312 -0.1192 -0.1119 -0.0909 -0.0880 -0.0414 -0.0281 -0.0197 -0.0031 0.0168 0.0210 0.0243 0.0291 0.0371 0.0522 0.0550 0.0718 0.0815 0.0884 0.0945 0.1178 0.1201 0.1248 0.1343 0.1379 0.1430 0.1572 0.1659 0.2040 0.2184 0.2241 0.2352 0.2374 0.2456 0.2642 0.2903 0.3119 0.3150 0.3224 0.3246 0.3283 0.3330 0.3339 0.3453 0.3728 0.3798 0.3856 0.4657 0.4795 0.5595 0.6060 0.6168 0.6190 0.6498 0.6683 0.6716 0.6733 0.6863 0.7068 0.7195 0.7312 0.7341 0.7601 0.7669 0.7766 0.8322 0.8522 0.8534 0.8853 0.9054 0.9173 0.9569 0.9904 0.9923 0.9969 1.0067 1.0206 1.0265 1.0566 1.0634 1.0675 1.0680 1.0702 1.0907 1.1164 1.1341 1.1375 1.1411 1.1693 1.1788 1.1914 1.1974 1.1997 1.2207 1.2226 1.2665 1.2718 1.2749 1.3031 1.3067 1.3145 1.3209 1.3260 1.3322 1.3630 1.3649 1.3675 1.3879 1.5186 1.5231 1.5313 1.5421 1.5464 1.5511 1.5653 1.5686 1.6048 1.6093 1.6165 1.6172 1.6460 1.6484 1.6587 1.6659 1.6721 1.6871 1.6884 1.7116 1.7268 1.7622 1.7644 1.7668 1.7710 1.7768 1.7825 1.7887 1.7896 1.7969 1.7980 1.8123 1.8239 1.8821 1.8869 1.9130 1.9244 1.9477 1.9487 1.9552 1.9586 2.0929 2.0944 2.1801 2.1957 2.2319 2.2340 2.2656 2.5404 2.6743 2.6771 2.8400 3.0779 3.0919 3.1311 3.2390 3.4755 3.7338 3.7540 3.9374 3.9572 3.9812 4.2256 4.3294 4.6522 4.8942 4.9282 5.0378 5.1114 5.2571 5.3167 5.5492 5.7338 5.7727 5.7973 5.8231 6.0931 6.1151 6.2491 6.6554 7.4524 7.5282 7.6127 7.7091 7.7991 7.9778 8.1440 8.1941 8.2605 8.3827 8.4432 8.5137 8.5512 8.6459 8.7153 8.7427 8.9122 8.9475 9.0619 9.0897 9.1149 9.2605 9.3747 9.3889 9.4411 9.5112 9.6245 9.6339 9.7677 10.0512 10.0903 10.1528 10.1779 10.3483 10.4049 10.4224 10.5151 10.6369 10.6954 10.8249 11.0325 -20.1533 -13.4936 -12.1820 -9.4563 -9.0038 -6.4670 -6.3115 -6.0846 -6.0772 -6.0228 -5.1308 -4.8044 -4.7303 -4.6989 -4.6796 -3.8585 -3.8020 -3.7974 -3.7936 -3.3687 -3.2845 -3.0538 -3.0476 -3.0304 -2.9497 -2.9459 -2.9273 -2.8888 -2.5179 -2.4140 -2.4110 -2.4070 -2.4045 -2.4034 -2.3964 -2.2495 -2.2480 -2.2390 -2.1924 -2.1906 -2.1875 -2.1829 -2.1808 -2.1769 -2.1297 -2.1197 -2.1131 -1.9192 -1.7763 -1.7739 -1.7718 -1.7677 -1.7647 -1.7610 -1.6466 -1.6462 -1.6444 -1.5653 -1.5615 -1.5605 -1.5569 -1.5531 -1.5502 -1.3701 -1.3644 -1.3628 -1.2979 -1.2945 -1.2908 -1.2900 -1.2844 -1.2824 -1.0308 -1.0280 -1.0264 -1.0235 -1.0217 -1.0200 -1.0180 -1.0141 -1.0112 -0.8310 -0.8284 -0.8266 -0.8237 -0.8224 -0.8199 -0.7511 -0.7470 -0.7457 -0.6371 -0.6304 -0.6291 -0.5517 -0.5420 -0.5401 -0.4962 -0.4839 -0.4794 -0.4334 -0.3980 -0.3961 -0.3947 -0.3928 -0.3910 -0.3669 -0.3283 -0.3238 -0.3104 -0.2801 -0.2771 -0.2756 -0.2739 -0.2725 -0.2412 -0.0930 -0.0894 -0.0832 -0.0501 -0.0438 -0.0385 0.0031 0.0038 0.0059 0.0208 0.0218 0.0248 0.0266 0.0296 0.0329 0.0441 0.0474 0.0488 0.1208 0.1258 0.1287 0.1815 0.1863 0.1870 0.1894 0.1914 0.1928 0.1955 0.1961 0.2076 0.2115 0.2151 0.2198 0.2475 0.2524 0.2558 0.2866 0.2942 0.2984 0.3610 0.3646 0.3682 0.3716 0.3743 0.3752 0.4332 0.4393 0.4423 0.5082 0.5099 0.5127 0.5140 0.5167 0.5178 0.5219 0.5284 0.5307 0.5576 0.5619 0.5812 0.6403 0.6415 0.6431 0.6769 0.6805 0.6809 0.6834 0.6879 0.6902 0.6942 0.7017 0.7170 0.7242 0.7278 0.7295 0.7322 0.7338 0.7355 0.9276 0.9325 0.9369 0.9993 1.0069 1.0208 1.1141 1.1172 1.1189 1.1237 1.1273 1.1311 1.1333 1.1363 1.1392 1.1836 1.1856 1.1888 1.2728 1.2754 1.2767 1.2785 1.2799 1.2845 1.3053 1.3082 1.3145 1.3616 1.3650 1.3665 1.3675 1.3695 1.3708 1.3724 1.3762 1.3815 1.4406 1.4426 1.4471 1.4896 1.4955 1.4980 1.5449 1.5498 1.5523 1.5826 1.5882 1.5912 1.6487 1.6497 1.6545 1.6584 1.6599 1.6608 1.6619 1.6628 1.6708 1.6756 1.6840 1.6970 1.7943 1.7962 1.7976 1.7989 1.8006 1.8022 1.8051 1.8054 1.8086 1.8468 1.8497 1.8512 1.9282 1.9319 1.9342 1.9343 1.9377 1.9413 2.6806 2.6838 2.6919 2.9315 2.9366 2.9839 3.1788 3.1818 3.1831 3.1842 3.1855 3.1892 3.6793 3.6805 3.6861 3.6884 3.6907 3.6925 4.1971 4.2026 4.2549 4.8520 4.8592 4.8615 4.8716 4.8744 4.8776 4.9540 4.9614 4.9713 6.6824 6.6983 6.7099 6.7247 6.7300 6.7355 7.1834 7.2934 7.3056 7.6158 7.8385 8.0729 8.1322 8.1770 8.2662 8.5080 8.5540 8.6321 8.6692 8.6798 8.7152 8.7743 8.9975 9.0776 9.2020 9.2525 9.3041 9.4154 9.4902 9.5499 9.6430 9.6803 9.7870 9.8476 9.8815 9.9204 10.0029 10.0402 10.1071 10.2237 10.2623 10.3811 10.4470 10.5870 10.8126 10.8733 10.8996</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 0.99998 0.99969 0.99948 0.99921 0.99875 0.99858 0.99660 0.99333 0.99042 0.98522 0.87299 0.81884 0.67901 0.33131 0.19629 0.06832 0.05825 0.05752 0.04641 0.04275 0.03694 0.02948 0.02235 0.01562 0.00397 0.00153 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99989 0.99976 0.99827 0.99665 0.82419 0.75420 0.70492 0.66071 0.18390 0.11891 0.07195 0.03327 0.02041 0.00296 0.00133 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99988 0.99975 0.99833 0.99648 0.81837 0.77323 0.70799 0.65989 0.17801 0.12905 0.07135 0.03271 0.02062 0.00297 0.00125 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99992 0.99981 0.99803 0.99682 0.84680 0.79101 0.68038 0.66964 0.17882 0.15077 0.06434 0.03148 0.01570 0.00214 0.00177 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99994 0.99985 0.99976 0.98078 0.96454 0.95163 0.14720 0.13643 0.09337 0.06593 0.05750 0.05276 0.04755 0.04339 0.01829 0.01025 0.00334 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="189"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.005366 -0.011530 0.272398 0.052035 0.018593 0.229966 -0.021858 -0.001473 0.173911 -0.000652 0.007780 0.192672 -0.044365 -0.001977 0.244036 0.015693 0.024380 0.252836 0.019530 0.007389 0.174157 -0.020245 -0.037895 0.206352 0.032613 0.000375 0.227821 -0.023335 0.001091 0.197012 0.016314 0.022708 0.178545 -0.032939 -0.025639 0.207833 0.014212 0.003086 -0.103512 0.026636 -0.011098 -0.125975 0.005181 -0.008791 -0.129723 -0.015106 -0.004675 -0.120751 -0.016939 -0.005704 -0.114141 -0.006973 -0.002866 -0.082365 0.008816 -0.020453 -0.123014 -0.006708 -0.005791 -0.111645 0.004278 -0.007433 -0.097978 -0.006581 0.010002 -0.104162 0.001899 0.004234 -0.107907 0.011287 0.003351 -0.130299 -0.011492 -0.001413 -0.005589 0.013437 -0.005113 0.004614 0.010655 -0.010701 -0.001643 0.005096 -0.016543 0.010903 -0.017697 0.011739 0.002771 -0.004783 -0.016880 0.021461 -0.015695 0.018016 0.011196 0.003179 -0.013778 0.028950 0.004423 0.010531 0.012902 0.024283 0.005401 0.033878 -0.007194 0.019587 0.029404 0.000648 0.006605 0.021966 -0.019836 0.005974 -0.096936 0.007412 0.005297 -0.047857 0.005114 -0.016611 -0.019376 0.021100 -0.012673 -0.046263 -0.004906 -0.004273 -0.050768 -0.012913 0.009275 -0.051244 -0.009658 0.004280 -0.057197 -0.007888 0.004497 -0.033688 0.016135 0.001414 -0.063474 0.013317 -0.006638 -0.043483 0.006578 0.004968 -0.002809 -0.023129 -0.000741 -0.032190 -0.016495 0.022831 -0.058105 -0.009481 -0.001052 -0.059048 0.033379 0.002929 -0.058308 0.015188 -0.016059 -0.055132 0.001201 -0.017030 -0.049715 0.005707 -0.018026 -0.052444 0.014212 -0.008917 -0.048755 -0.020917 0.029671 -0.063254 -0.015092 -0.007575 -0.063362 -0.006686 0.019004 -0.050417 0.000054 -0.003616 -0.048329 -0.006059 0.045973 -0.066577 -0.019925 0.040676 -0.067190 -0.003520 -0.011803 -0.055394 0.014093 -0.036891 -0.035562 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-331.35933087</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-331.29628068</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-331.32780578</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.6265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5320162E-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="0.71926206"
                        xFract="0.00041694"
                        y3="1.23957499"
                        yFract="0.16608904"
                        z3="4.03703843"
                        zFract="0.20185192"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18210307"
                        xFract="0.3336917"
                        y3="7.45887414"
                        yFract="0.99940482"
                        z3="4.03674834"
                        zFract="0.20183742"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87437674"
                        xFract="0.16714784"
                        y3="2.48361219"
                        yFract="0.33277596"
                        z3="4.03488204"
                        zFract="0.2017441"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03076977"
                        xFract="0.5006311"
                        y3="1.24081248"
                        yFract="0.16625485"
                        z3="4.03274707"
                        zFract="0.20163735"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49289093"
                        xFract="0.8338248"
                        y3="7.46007492"
                        yFract="0.99956571"
                        z3="4.03662951"
                        zFract="0.20183148"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18225003"
                        xFract="0.66678112"
                        y3="2.48722536"
                        yFract="0.33326008"
                        z3="4.04327628"
                        zFract="0.20216381"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87491751"
                        xFract="0.00051696"
                        y3="4.9717867"
                        yFract="0.66616322"
                        z3="4.03672389"
                        zFract="0.20183619"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.03265361"
                        xFract="0.3341329"
                        y3="3.72933279"
                        yFract="0.49968844"
                        z3="4.04616367"
                        zFract="0.20230818"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02818321"
                        xFract="0.1670672"
                        y3="6.21531818"
                        yFract="0.83278238"
                        z3="4.03864951"
                        zFract="0.20193248"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18043351"
                        xFract="0.50020202"
                        y3="4.97054402"
                        yFract="0.66599671"
                        z3="4.04766649"
                        zFract="0.20238332"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33630819"
                        xFract="0.83362632"
                        y3="3.72772654"
                        yFract="0.49947322"
                        z3="4.03515863"
                        zFract="0.20175793"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33785553"
                        xFract="0.66715256"
                        y3="6.21529922"
                        yFract="0.83277984"
                        z3="4.03451136"
                        zFract="0.20172557"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.3097752"
                        xFract="0.00018808"
                        y3="7.46194216"
                        yFract="0.9998159"
                        z3="6.03775222"
                        zFract="0.30188761"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15423134"
                        xFract="0.16690052"
                        y3="1.23997552"
                        yFract="0.1661427"
                        z3="6.03443186"
                        zFract="0.30172159"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.3073875"
                        xFract="0.33388091"
                        y3="2.47689644"
                        yFract="0.33187613"
                        z3="6.02685359"
                        zFract="0.30134268"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62060682"
                        xFract="0.50056662"
                        y3="7.45955507"
                        yFract="0.99949606"
                        z3="6.0268151"
                        zFract="0.30134075"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46545855"
                        xFract="0.66743421"
                        y3="1.23595773"
                        yFract="0.16560436"
                        z3="6.03347852"
                        zFract="0.30167393"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.62363406"
                        xFract="0.83439276"
                        y3="2.48189839"
                        yFract="0.33254633"
                        z3="6.03517234"
                        zFract="0.30175862"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.15810637"
                        xFract="0.00073437"
                        y3="3.72698814"
                        yFract="0.49937428"
                        z3="6.03006332"
                        zFract="0.30150317"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30689046"
                        xFract="0.16649953"
                        y3="4.9744759"
                        yFract="0.66652354"
                        z3="6.04064899"
                        zFract="0.30203245"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46266314"
                        xFract="0.33310648"
                        y3="6.221503"
                        yFract="0.83361108"
                        z3="6.04229954"
                        zFract="0.30211498"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46967036"
                        xFract="0.50136736"
                        y3="3.72207156"
                        yFract="0.49871552"
                        z3="6.06383283"
                        zFract="0.30319164"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.62935925"
                        xFract="0.66824178"
                        y3="4.97188941"
                        yFract="0.66617698"
                        z3="6.03101155"
                        zFract="0.30155058"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.7775356"
                        xFract="0.83405672"
                        y3="6.21758122"
                        yFract="0.8330856"
                        z3="6.03324534"
                        zFract="0.30166227"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.90011808"
                        xFract="0.43484196"
                        y3="1.99652746"
                        yFract="0.26751211"
                        z3="10.19366686"
                        zFract="0.50968334"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.76563534"
                        xFract="0.42083138"
                        y3="1.97272732"
                        yFract="0.26432316"
                        z3="8.41345015"
                        zFract="0.42067251"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.35841424"
                        xFract="0.22518648"
                        y3="2.45566834"
                        yFract="0.3290318"
                        z3="9.4001502"
                        zFract="0.47000751"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.62485491"
                        xFract="0.23506238"
                        y3="4.50179404"
                        yFract="0.60318951"
                        z3="10.19054894"
                        zFract="0.50952745"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.41669156"
                        xFract="0.21228309"
                        y3="4.48126261"
                        yFract="0.60043854"
                        z3="8.41116251"
                        zFract="0.42055813"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.44293566"
                        xFract="0.35983214"
                        y3="5.78840993"
                        yFract="0.7755815"
                        z3="10.13738239"
                        zFract="0.50686912"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.52954023"
                        xFract="0.36081956"
                        y3="5.92367457"
                        yFract="0.79370543"
                        z3="8.35428539"
                        zFract="0.41771427"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.68903111"
                        xFract="0.69646143"
                        y3="4.65401965"
                        yFract="0.62358603"
                        z3="10.17806608"
                        zFract="0.5089033"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.80441582"
                        xFract="0.60461718"
                        y3="6.22479718"
                        yFract="0.83405246"
                        z3="9.31787602"
                        zFract="0.4658938"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.75582471"
                        xFract="0.70136577"
                        y3="4.69650431"
                        yFract="0.62927849"
                        z3="8.39599185"
                        zFract="0.41979959"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.45418098"
                        xFract="0.34867948"
                        y3="2.51025745"
                        yFract="0.33634612"
                        z3="9.32936949"
                        zFract="0.46646847"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.90396978"
                        xFract="0.30415239"
                        y3="3.95395386"
                        yFract="0.52978512"
                        z3="9.26860078"
                        zFract="0.46343004"/>
                  <atom elementType="C"
                        id="a61"
                        x3="6.85498754"
                        xFract="0.44009464"
                        y3="5.30405583"
                        yFract="0.71068353"
                        z3="9.2297984"
                        zFract="0.46148992"/>
                  <atom elementType="C"
                        id="a62"
                        x3="8.36400112"
                        xFract="0.62098553"
                        y3="5.21765222"
                        yFract="0.69910642"
                        z3="9.29115059"
                        zFract="0.46455753"/>
                  <atom elementType="O"
                        id="a63"
                        x3="6.32105456"
                        xFract="0.46625929"
                        y3="3.98870676"
                        yFract="0.53444162"
                        z3="9.1041894"
                        zFract="0.45520947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" 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="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
               </bondArray>
               <formula concise="C4H10Ni48O">
                  <atomArray count="4 10 48 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3254000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
