<?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">2022-04-01T16:53:18.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.33758592"
                        xFract="0.99994571"
                        y3="1.24735134"
                        yFract="0.16713098"
                        z3="4.0328084"
                        zFract="0.20164042"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.8695916"
                        xFract="0.3325047"
                        y3="0.00710306"
                        yFract="0.00095173"
                        z3="4.033081"
                        zFract="0.20165405"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87157363"
                        xFract="0.1660072"
                        y3="2.49578299"
                        yFract="0.33440671"
                        z3="4.031223"
                        zFract="0.20156115"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.027896"
                        xFract="0.49974628"
                        y3="1.24904238"
                        yFract="0.16735756"
                        z3="4.0312018"
                        zFract="0.20156009"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49085945"
                        xFract="0.83352092"
                        y3="7.46109214"
                        yFract="0.99970201"
                        z3="4.0332518"
                        zFract="0.20166259"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17891707"
                        xFract="0.66642349"
                        y3="2.48679074"
                        yFract="0.33320185"
                        z3="4.0280486"
                        zFract="0.20140243"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.88400623"
                        xFract="0.00110801"
                        y3="4.97870647"
                        yFract="0.66709039"
                        z3="4.0647622"
                        zFract="0.20323811"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.01971533"
                        xFract="0.33160865"
                        y3="3.74460162"
                        yFract="0.50173429"
                        z3="4.0574734"
                        zFract="0.20287367"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.01842584"
                        xFract="0.16622518"
                        y3="6.21098639"
                        yFract="0.83220197"
                        z3="4.0623782"
                        zFract="0.20311891"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17660532"
                        xFract="0.49903665"
                        y3="4.98130848"
                        yFract="0.66743903"
                        z3="4.0302404"
                        zFract="0.20151202"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33314146"
                        xFract="0.83252155"
                        y3="3.73873217"
                        yFract="0.50094785"
                        z3="4.033338"
                        zFract="0.2016669"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33434279"
                        xFract="0.66627817"
                        y3="6.22226674"
                        yFract="0.83371341"
                        z3="4.0346132"
                        zFract="0.20173066"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.61026513"
                        xFract="0.99676859"
                        y3="0.03501848"
                        yFract="0.00469208"
                        z3="6.0208702"
                        zFract="0.30104351"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15075004"
                        xFract="0.16576383"
                        y3="1.25091261"
                        yFract="0.16760815"
                        z3="6.0359918"
                        zFract="0.30179959"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30117462"
                        xFract="0.33358401"
                        y3="2.47056713"
                        yFract="0.33102807"
                        z3="6.0159506"
                        zFract="0.30079753"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.30656206"
                        xFract="0.4991792"
                        y3="0.00811994"
                        yFract="0.00108798"
                        z3="6.0394488"
                        zFract="0.30197244"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45840054"
                        xFract="0.66547292"
                        y3="1.25300831"
                        yFract="0.16788895"
                        z3="6.0312494"
                        zFract="0.30156247"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.61610423"
                        xFract="0.83256526"
                        y3="2.49613481"
                        yFract="0.33445385"
                        z3="6.0369248"
                        zFract="0.30184624"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.75072889"
                        xFract="0.9978849"
                        y3="3.72574772"
                        yFract="0.49920808"
                        z3="6.0254236"
                        zFract="0.30127118"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29175113"
                        xFract="0.16345323"
                        y3="4.99372475"
                        yFract="0.66910267"
                        z3="6.1590354"
                        zFract="0.30795177"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.48280762"
                        xFract="0.33428137"
                        y3="6.2388571"
                        yFract="0.83593633"
                        z3="6.0217448"
                        zFract="0.30108724"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.48857162"
                        xFract="0.50321907"
                        y3="3.7271697"
                        yFract="0.49939861"
                        z3="6.0062536"
                        zFract="0.30031268"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.61673747"
                        xFract="0.66598922"
                        y3="4.98365092"
                        yFract="0.66775289"
                        z3="6.0356072"
                        zFract="0.30178036"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.74889427"
                        xFract="0.82914552"
                        y3="6.24128073"
                        yFract="0.83626107"
                        z3="6.0276456"
                        zFract="0.30138228"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.24416798"
                        xFract="0.28668382"
                        y3="3.07189062"
                        yFract="0.41159862"
                        z3="8.6352922"
                        zFract="0.43176461"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.74391502"
                        xFract="0.47630479"
                        y3="4.57117702"
                        yFract="0.61248605"
                        z3="9.2451616"
                        zFract="0.46225808"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.34977473"
                        xFract="0.541808"
                        y3="2.91076367"
                        yFract="0.39000943"
                        z3="9.6217972"
                        zFract="0.48108986"/>
                  <atom elementType="C"
                        id="a52"
                        x3="4.88397159"
                        xFract="0.30044104"
                        y3="3.97471402"
                        yFract="0.53256675"
                        z3="8.674745"
                        zFract="0.43373725"/>
                  <atom elementType="N"
                        id="a53"
                        x3="6.04914247"
                        xFract="0.44530585"
                        y3="3.83050543"
                        yFract="0.51324443"
                        z3="9.316864"
                        zFract="0.4658432"/>
                  <atom elementType="O"
                        id="a54"
                        x3="4.5176075"
                        xFract="0.18450478"
                        y3="5.07069072"
                        yFract="0.67941524"
                        z3="8.1750"
                        zFract="0.40875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a15" order="S"/>
                  <bond atomRefs2="a4 a16" 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 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a18" 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 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
               </bondArray>
               <formula concise="CH3NNi48O">
                  <atomArray count="1 3 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2859.300000000003</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">498.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 3 1 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-21.2320 -18.0741 -10.7852 -9.0358 -7.1893 -7.0137 -6.1268 -5.5345 -5.3641 -4.4684 -4.4675 -4.4660 -4.4480 -4.4472 -4.4196 -3.9417 -3.4187 -3.4156 -3.4127 -3.4086 -3.4023 -3.3657 -3.2982 -3.0667 -3.0633 -3.0613 -2.9525 -2.9454 -2.9450 -2.6003 -2.5581 -2.5577 -2.5081 -2.3984 -2.3977 -2.3944 -2.3874 -2.3819 -2.3795 -2.3732 -2.3703 -2.3331 -2.3256 -2.3230 -2.2765 -2.0899 -2.0868 -2.0591 -2.0586 -2.0294 -2.0157 -2.0102 -2.0041 -2.0023 -2.0005 -1.9808 -1.9755 -1.9644 -1.9072 -1.9037 -1.8897 -1.8828 -1.8314 -1.8011 -1.8005 -1.7601 -1.7573 -1.7540 -1.7529 -1.7514 -1.7489 -1.7424 -1.6892 -1.5758 -1.5625 -1.5558 -1.5540 -1.5533 -1.5512 -1.5487 -1.5408 -1.4134 -1.4128 -1.4123 -1.4106 -1.3797 -1.3742 -1.1415 -1.1351 -1.1260 -1.1231 -1.1217 -1.1203 -1.1141 -1.1113 -1.1029 -1.0812 -1.0793 -1.0758 -1.0700 -1.0687 -1.0298 -1.0266 -1.0204 -0.9907 -0.9704 -0.9675 -0.9666 -0.9648 -0.9633 -0.9575 -0.9405 -0.9301 -0.9262 -0.9194 -0.9060 -0.8860 -0.8411 -0.8397 -0.8190 -0.8187 -0.8062 -0.8022 -0.7976 -0.7934 -0.7931 -0.7914 -0.7507 -0.7393 -0.7344 -0.6724 -0.6634 -0.6069 -0.6056 -0.5679 -0.5486 -0.5483 -0.5201 -0.5184 -0.5108 -0.4993 -0.4868 -0.4810 -0.4686 -0.4629 -0.4624 -0.4316 -0.4244 -0.4214 -0.4191 -0.3993 -0.3891 -0.3073 -0.3042 -0.3016 -0.2828 -0.2688 -0.2586 -0.1204 -0.1141 -0.1107 -0.1085 -0.0993 -0.0984 -0.0955 -0.0946 -0.0924 -0.0898 -0.0825 -0.0781 -0.0454 -0.0421 -0.0402 -0.0355 -0.0077 0.0646 0.0852 0.0925 0.2323 0.2332 0.2346 0.2378 0.2403 0.2420 0.2442 0.2494 0.2954 0.3003 0.3047 0.3095 0.4021 0.4044 0.5080 0.5111 0.5227 0.5334 0.5370 0.5433 0.5570 0.5592 0.5621 0.5644 0.5733 0.5747 0.5808 0.5841 0.5873 0.5903 0.5999 0.6016 0.6220 0.6437 0.6545 0.6577 0.6610 0.6706 0.6874 0.7035 0.7623 0.7645 0.7688 0.7745 0.7754 0.7808 0.7834 0.7895 0.7981 0.8021 0.8029 0.8065 0.8093 0.8100 0.8141 0.8172 0.8222 0.8369 0.8389 0.8460 0.8541 0.8554 0.8591 0.8634 0.8645 0.8656 0.8693 0.8717 0.8724 0.9211 0.9228 0.9304 0.9313 0.9329 0.9349 0.9492 0.9523 0.9924 0.9926 0.9940 1.1067 1.1532 1.1574 1.1649 1.1930 1.1944 1.1948 1.8420 1.8912 1.9144 1.9154 1.9356 1.9530 2.1673 2.2074 2.2310 2.2977 3.3527 3.4242 3.4445 3.5868 3.9982 4.0254 4.0406 4.0676 4.0740 4.0870 4.1041 4.1704 4.1900 4.2056 4.3197 4.4950 4.5087 5.5543 5.7781 5.9794 6.0472 6.1492 6.2174 6.3740 6.3987 6.4363 6.6107 6.6223 6.6524 6.6575 6.6684 6.7769 6.9712 7.2477 7.3299 7.4058 7.4361 7.4755 7.4872 7.4889 7.5744 7.6187 7.6347 7.6881 7.8146 7.8854 7.9811 8.0619 8.1312 8.1935 8.3177 8.3966 8.4914 8.5015 8.6987 8.8912 8.9608 9.2783 9.3438 9.3650 9.3736 -21.2320 -18.0741 -10.7852 -9.0356 -7.1895 -6.7040 -6.1153 -5.7653 -5.3864 -5.2464 -4.9729 -4.9522 -4.4631 -3.8197 -3.8019 -3.6809 -3.6745 -3.6564 -3.1651 -3.1622 -3.1077 -3.0902 -3.0004 -2.9928 -2.9781 -2.9206 -2.9172 -2.8699 -2.7931 -2.6476 -2.6120 -2.6016 -2.5540 -2.5327 -2.4854 -2.4579 -2.4388 -2.4361 -2.4289 -2.4233 -2.4088 -2.4024 -2.3660 -2.3599 -2.2848 -2.2562 -2.2355 -2.2316 -2.2287 -2.1861 -2.1810 -2.1513 -2.1487 -2.1417 -2.1394 -2.1229 -1.9838 -1.9325 -1.8890 -1.8671 -1.8544 -1.8432 -1.8275 -1.8220 -1.8209 -1.8135 -1.7992 -1.7895 -1.7674 -1.7420 -1.6312 -1.6177 -1.5887 -1.5791 -1.5747 -1.5317 -1.5273 -1.4867 -1.4516 -1.4380 -1.3998 -1.3977 -1.3880 -1.3744 -1.3508 -1.3465 -1.2576 -1.2222 -1.1848 -1.1696 -1.1599 -1.1495 -1.1391 -1.1232 -1.1194 -1.1132 -1.0942 -1.0922 -1.0700 -1.0628 -0.9751 -0.9595 -0.9356 -0.8968 -0.8819 -0.8685 -0.8604 -0.8556 -0.8396 -0.8331 -0.8224 -0.8168 -0.8068 -0.8006 -0.7870 -0.7813 -0.7731 -0.7481 -0.7409 -0.7322 -0.7077 -0.6923 -0.6884 -0.6769 -0.6601 -0.6548 -0.6459 -0.6405 -0.6360 -0.6313 -0.6190 -0.6133 -0.6067 -0.6020 -0.5875 -0.5361 -0.5243 -0.5128 -0.4955 -0.4935 -0.4804 -0.4767 -0.4662 -0.4576 -0.4549 -0.4491 -0.4274 -0.4166 -0.4079 -0.4050 -0.3819 -0.3661 -0.3348 -0.3296 -0.3253 -0.3216 -0.3207 -0.3023 -0.2805 -0.2597 -0.2220 -0.1318 -0.1222 -0.0852 -0.0817 -0.0698 -0.0498 -0.0375 -0.0332 -0.0291 -0.0216 -0.0096 0.0043 0.0135 0.0191 0.0246 0.0437 0.0536 0.0678 0.1317 0.1462 0.1878 0.1907 0.1957 0.2057 0.2474 0.2724 0.2766 0.2894 0.2994 0.3137 0.3263 0.3571 0.3653 0.3727 0.3769 0.3922 0.4003 0.4087 0.4101 0.4156 0.4285 0.4353 0.4425 0.4600 0.4818 0.4929 0.5099 0.5148 0.5222 0.5422 0.5440 0.5498 0.5568 0.5701 0.5791 0.5914 0.6087 0.6253 0.6456 0.6681 0.7239 0.7348 0.7529 0.7630 0.7699 0.7760 0.7797 0.7895 0.7941 0.7989 0.8017 0.8058 0.8153 0.8226 0.8400 0.8435 0.8509 0.8618 0.8728 0.8749 0.8799 0.8879 0.8924 0.9024 0.9083 0.9149 0.9237 0.9289 0.9358 0.9444 0.9491 0.9554 0.9629 0.9707 1.0079 1.0327 1.0344 1.1839 1.1876 1.2000 1.3628 1.3679 1.5000 1.5503 1.5902 1.6030 1.8027 1.8344 2.1750 2.1875 2.2310 2.5904 2.6436 2.7155 2.9082 3.1199 3.3379 3.4956 3.5084 3.5342 3.6978 3.7368 3.8351 4.0398 4.3304 4.5489 4.6071 4.7001 4.7437 4.8892 4.9832 5.0735 5.2112 5.3069 5.4655 5.5817 5.6323 5.6890 5.8077 5.9315 6.0160 6.0785 6.3316 6.3888 6.6894 6.7716 7.1542 7.2489 7.3720 7.4745 7.6706 7.7579 7.9064 7.9744 8.0063 8.0703 8.1260 8.2127 8.2450 8.2811 8.3915 8.5078 8.5798 8.6903 8.6978 8.7766 8.8245 8.9802 9.0753 9.1039 9.1294 9.2524 9.3937 9.6129 10.1330 -21.2321 -18.0741 -10.7852 -9.0356 -7.1907 -6.7028 -6.1145 -5.7640 -5.3841 -5.2518 -4.9713 -4.9522 -4.4633 -3.8200 -3.8025 -3.6812 -3.6751 -3.6550 -3.1652 -3.1615 -3.1075 -3.0897 -2.9975 -2.9940 -2.9765 -2.9203 -2.9176 -2.8708 -2.7927 -2.6553 -2.6194 -2.6046 -2.5424 -2.5327 -2.4862 -2.4604 -2.4390 -2.4360 -2.4288 -2.4210 -2.4098 -2.4042 -2.3647 -2.3590 -2.2853 -2.2593 -2.2375 -2.2339 -2.2259 -2.1859 -2.1804 -2.1557 -2.1452 -2.1424 -2.1397 -2.1212 -1.9688 -1.9400 -1.8917 -1.8667 -1.8555 -1.8427 -1.8272 -1.8222 -1.8199 -1.8120 -1.8076 -1.7713 -1.7696 -1.7532 -1.6256 -1.6119 -1.5922 -1.5774 -1.5730 -1.5344 -1.5290 -1.4885 -1.4495 -1.4394 -1.4009 -1.3964 -1.3893 -1.3758 -1.3497 -1.3409 -1.2529 -1.2232 -1.1858 -1.1669 -1.1633 -1.1489 -1.1401 -1.1256 -1.1202 -1.1140 -1.0946 -1.0910 -1.0726 -1.0665 -0.9724 -0.9572 -0.9363 -0.8937 -0.8800 -0.8720 -0.8604 -0.8559 -0.8404 -0.8317 -0.8238 -0.8160 -0.8075 -0.8002 -0.7874 -0.7843 -0.7758 -0.7483 -0.7409 -0.7322 -0.7120 -0.6919 -0.6867 -0.6784 -0.6618 -0.6560 -0.6471 -0.6392 -0.6370 -0.6305 -0.6181 -0.6136 -0.6044 -0.5981 -0.5921 -0.5339 -0.5261 -0.5125 -0.4969 -0.4931 -0.4798 -0.4786 -0.4637 -0.4570 -0.4532 -0.4490 -0.4234 -0.4179 -0.4062 -0.4034 -0.3831 -0.3654 -0.3361 -0.3310 -0.3248 -0.3209 -0.3197 -0.3037 -0.2822 -0.2467 -0.2106 -0.1396 -0.1211 -0.0860 -0.0828 -0.0733 -0.0536 -0.0365 -0.0319 -0.0269 -0.0231 -0.0146 0.0036 0.0171 0.0190 0.0286 0.0402 0.0550 0.0607 0.1345 0.1473 0.1858 0.1933 0.1965 0.2062 0.2402 0.2746 0.2771 0.2912 0.3018 0.3178 0.3221 0.3576 0.3642 0.3717 0.3733 0.3920 0.3977 0.4042 0.4132 0.4229 0.4273 0.4368 0.4441 0.4659 0.4773 0.4957 0.5102 0.5192 0.5204 0.5412 0.5444 0.5487 0.5550 0.5692 0.5784 0.5927 0.6077 0.6170 0.6511 0.6715 0.7256 0.7336 0.7482 0.7642 0.7718 0.7765 0.7783 0.7869 0.7942 0.8003 0.8018 0.8054 0.8168 0.8237 0.8384 0.8429 0.8486 0.8592 0.8737 0.8765 0.8805 0.8876 0.8922 0.9003 0.9084 0.9150 0.9252 0.9286 0.9365 0.9426 0.9502 0.9553 0.9629 0.9710 1.0080 1.0320 1.0353 1.1840 1.1855 1.1909 1.3623 1.3674 1.5167 1.5505 1.5946 1.5988 1.8028 1.8341 2.1710 2.1829 2.2265 2.6048 2.6212 2.7108 2.8750 3.1284 3.3428 3.4909 3.5119 3.5381 3.7229 3.7342 3.8951 4.0040 4.3282 4.5539 4.5914 4.6988 4.7434 4.8879 4.9729 5.0936 5.2073 5.3185 5.5000 5.5738 5.6610 5.6752 5.8080 5.9091 5.9826 6.0614 6.3876 6.4461 6.6759 6.8483 7.0369 7.2079 7.4004 7.4823 7.6641 7.7533 7.8088 7.8979 7.9798 8.0678 8.1505 8.1867 8.2144 8.3130 8.4331 8.5106 8.5787 8.6826 8.6973 8.8115 8.8538 8.9170 9.0029 9.0149 9.1510 9.2118 9.2477 9.7424 10.0813 -21.2320 -18.0742 -10.7853 -9.0358 -7.1897 -6.7039 -6.1157 -5.7620 -5.3817 -5.2535 -4.9672 -4.9572 -4.4637 -3.8167 -3.8060 -3.6814 -3.6734 -3.6569 -3.1625 -3.1616 -3.1075 -3.0903 -3.0022 -2.9933 -2.9724 -2.9233 -2.9168 -2.8752 -2.7900 -2.6536 -2.6206 -2.6068 -2.5421 -2.5310 -2.4856 -2.4588 -2.4380 -2.4357 -2.4300 -2.4219 -2.4081 -2.4033 -2.3630 -2.3607 -2.2849 -2.2621 -2.2382 -2.2322 -2.2266 -2.1847 -2.1806 -2.1516 -2.1441 -2.1422 -2.1378 -2.1240 -1.9672 -1.9443 -1.8926 -1.8672 -1.8531 -1.8441 -1.8298 -1.8235 -1.8194 -1.8121 -1.7975 -1.7852 -1.7647 -1.7450 -1.6282 -1.6152 -1.5907 -1.5786 -1.5745 -1.5330 -1.5274 -1.4902 -1.4495 -1.4370 -1.4002 -1.3979 -1.3876 -1.3759 -1.3486 -1.3438 -1.2579 -1.2227 -1.1852 -1.1689 -1.1571 -1.1495 -1.1413 -1.1241 -1.1186 -1.1103 -1.0936 -1.0904 -1.0721 -1.0656 -0.9753 -0.9573 -0.9355 -0.8920 -0.8861 -0.8737 -0.8614 -0.8569 -0.8410 -0.8319 -0.8256 -0.8194 -0.8125 -0.8023 -0.7863 -0.7835 -0.7715 -0.7481 -0.7394 -0.7339 -0.7091 -0.6899 -0.6885 -0.6769 -0.6626 -0.6541 -0.6447 -0.6433 -0.6363 -0.6304 -0.6208 -0.6142 -0.6082 -0.5989 -0.5888 -0.5344 -0.5266 -0.5142 -0.4953 -0.4898 -0.4800 -0.4733 -0.4633 -0.4571 -0.4532 -0.4479 -0.4294 -0.4135 -0.4092 -0.4060 -0.3795 -0.3661 -0.3356 -0.3309 -0.3248 -0.3232 -0.3179 -0.2994 -0.2823 -0.2535 -0.2251 -0.1377 -0.1205 -0.0848 -0.0811 -0.0700 -0.0533 -0.0372 -0.0329 -0.0260 -0.0208 -0.0110 0.0032 0.0146 0.0206 0.0253 0.0420 0.0525 0.0684 0.1305 0.1460 0.1887 0.1903 0.1964 0.2088 0.2452 0.2688 0.2789 0.2922 0.2987 0.3145 0.3282 0.3584 0.3660 0.3703 0.3756 0.3933 0.4005 0.4070 0.4134 0.4194 0.4271 0.4344 0.4444 0.4578 0.4784 0.4941 0.5088 0.5159 0.5202 0.5436 0.5449 0.5493 0.5540 0.5705 0.5776 0.5901 0.6159 0.6270 0.6460 0.6660 0.7251 0.7339 0.7514 0.7629 0.7710 0.7770 0.7797 0.7891 0.7908 0.7986 0.8014 0.8051 0.8153 0.8221 0.8380 0.8424 0.8508 0.8633 0.8716 0.8749 0.8803 0.8903 0.8934 0.9018 0.9091 0.9157 0.9247 0.9277 0.9346 0.9437 0.9506 0.9546 0.9602 0.9679 1.0080 1.0341 1.0363 1.1838 1.1883 1.1942 1.3614 1.3688 1.5182 1.5427 1.5933 1.6059 1.7967 1.8340 2.1675 2.1872 2.2259 2.5903 2.6368 2.7009 2.9006 3.1171 3.3589 3.4965 3.5074 3.5430 3.6932 3.7378 3.9140 4.0105 4.3060 4.5527 4.5950 4.6915 4.7470 4.9012 4.9939 5.0678 5.2065 5.4010 5.4453 5.5749 5.6268 5.6728 5.8101 5.8631 5.9542 6.0451 6.3998 6.4668 6.6461 6.8494 7.0617 7.2093 7.3615 7.5880 7.6526 7.7586 7.8810 7.9364 7.9972 8.0661 8.0872 8.1985 8.2278 8.3183 8.3959 8.4761 8.5622 8.6728 8.6976 8.7529 8.8911 8.9839 9.0390 9.1281 9.1550 9.2462 9.3017 9.6976 10.1272 -21.2321 -18.0742 -10.7853 -9.0357 -7.1902 -6.2418 -6.0874 -6.0846 -5.9135 -5.3730 -4.7574 -4.7497 -4.6596 -3.9160 -3.9144 -3.9108 -3.2260 -3.2199 -3.2002 -3.1893 -3.1880 -3.1394 -2.7914 -2.7869 -2.7841 -2.7823 -2.7680 -2.7666 -2.7172 -2.7161 -2.6983 -2.6422 -2.6295 -2.6265 -2.6212 -2.6078 -2.6069 -2.5715 -2.5364 -2.5299 -2.4547 -2.3055 -2.3042 -2.2950 -2.2465 -2.2456 -2.2448 -2.2339 -2.2328 -2.2311 -2.2285 -2.2248 -2.2229 -2.2158 -2.2123 -2.1648 -2.0169 -2.0008 -1.9887 -1.9251 -1.8650 -1.8628 -1.8596 -1.8473 -1.8381 -1.8249 -1.6982 -1.6904 -1.6888 -1.6819 -1.6751 -1.6679 -1.6492 -1.6389 -1.6068 -1.4474 -1.4436 -1.4390 -1.3883 -1.3857 -1.3783 -1.3761 -1.3722 -1.3562 -1.2788 -1.2781 -1.2752 -1.1835 -1.1795 -1.1722 -1.1369 -1.1273 -1.1249 -1.0909 -1.0889 -1.0854 -1.0796 -1.0772 -1.0690 -1.0163 -1.0105 -1.0074 -0.9577 -0.9494 -0.9469 -0.9444 -0.9397 -0.9313 -0.8130 -0.8063 -0.7990 -0.7435 -0.7407 -0.7356 -0.7206 -0.7191 -0.7173 -0.7045 -0.7004 -0.6963 -0.6561 -0.6468 -0.6436 -0.6385 -0.6350 -0.6324 -0.6300 -0.6288 -0.6244 -0.6206 -0.6025 -0.5996 -0.4997 -0.4971 -0.4952 -0.4926 -0.4832 -0.4819 -0.4746 -0.4732 -0.4652 -0.4515 -0.4493 -0.4479 -0.4155 -0.4050 -0.4013 -0.2834 -0.2754 -0.2727 -0.2687 -0.2596 -0.2457 -0.2379 -0.2289 -0.2213 -0.1651 -0.1630 -0.1582 -0.1563 -0.1511 -0.1501 -0.1471 -0.1439 -0.1418 -0.1369 -0.1301 -0.1276 -0.0801 -0.0673 -0.0654 -0.0575 -0.0527 -0.0326 -0.0019 0.0051 0.0313 0.0364 0.0375 0.0390 0.0534 0.0542 0.0694 0.1258 0.1344 0.1484 0.1612 0.1648 0.1803 0.2553 0.2615 0.3088 0.3638 0.3680 0.3700 0.3981 0.4054 0.4097 0.4123 0.4157 0.4227 0.4371 0.4397 0.4412 0.4580 0.4623 0.4647 0.4689 0.4716 0.4733 0.4793 0.4818 0.5216 0.5632 0.5656 0.5726 0.5781 0.5803 0.5884 0.5907 0.5945 0.5990 0.6809 0.6861 0.6934 0.7105 0.7159 0.7213 0.7458 0.7510 0.7532 0.7786 0.7825 0.7881 0.7933 0.7957 0.7972 0.8023 0.8083 0.8146 0.8213 0.8257 0.8314 0.9240 0.9245 0.9314 0.9321 0.9336 0.9342 0.9379 0.9445 0.9562 0.9594 0.9617 0.9751 0.9800 0.9854 1.0073 1.0119 1.0135 1.0149 1.0176 1.0181 1.1117 2.1789 2.2010 2.2296 2.3846 2.4052 2.5937 2.5985 2.5999 2.6073 2.6085 2.6131 2.7136 3.1578 3.2073 3.2164 3.2223 3.2388 3.2501 3.6397 3.7924 3.8257 4.0163 4.5521 4.5582 4.5675 4.5846 4.5986 4.6165 4.6426 4.7802 4.9844 5.0326 5.4964 5.6824 6.2342 6.3344 6.4739 6.4967 6.5104 6.5320 6.5579 6.6012 6.7170 6.9046 7.0460 7.1085 7.5359 7.6492 7.7677 8.0200 8.1218 8.2095 8.3270 8.3510 8.3673 8.3818 8.3945 8.4399 8.5300 8.6048 8.6232 8.7726 8.8731 8.9503 9.0427 9.0810 9.1117 9.1852 9.3480 9.4738 9.5968 9.6789</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98943 0.66367 0.42903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99995 0.98920 0.58508 0.50682 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99993 0.99615 0.60853 0.37557 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-21.2175 -18.0670 -10.7740 -9.0203 -7.1774 -7.0340 -6.0958 -5.5334 -5.3450 -4.4488 -4.4477 -4.4463 -4.4282 -4.4259 -4.3978 -3.8381 -3.3285 -3.3251 -3.3228 -3.3181 -3.3103 -3.2644 -2.9226 -2.6087 -2.5925 -2.5910 -2.5569 -2.5466 -2.5458 -2.4418 -2.1333 -2.1119 -2.1109 -2.1066 -2.0959 -2.0416 -1.9556 -1.9433 -1.9198 -1.9148 -1.9140 -1.9020 -1.8188 -1.7898 -1.7881 -1.7681 -1.5559 -1.5421 -1.4974 -1.4950 -1.4658 -1.4619 -1.4506 -1.4497 -1.4262 -1.4244 -1.4233 -1.3955 -1.3941 -1.3880 -1.3635 -1.3632 -1.3183 -1.3127 -1.3043 -1.1430 -1.1220 -1.0732 -1.0711 -1.0702 -1.0660 -1.0609 -1.0329 -0.9417 -0.9265 -0.8807 -0.8802 -0.8772 -0.8761 -0.8732 -0.8723 -0.8699 -0.8694 -0.8657 -0.8621 -0.8331 -0.8234 -0.6334 -0.6308 -0.6203 -0.4928 -0.4892 -0.4867 -0.4758 -0.4737 -0.4683 -0.4507 -0.4432 -0.4403 -0.4364 -0.4356 -0.4315 -0.4299 -0.4179 -0.3801 -0.3659 -0.3410 -0.3397 -0.3371 -0.3327 -0.3095 -0.2976 -0.2802 -0.2632 -0.2569 -0.2558 -0.1963 -0.1469 -0.1449 -0.1311 -0.1278 -0.1232 -0.1217 -0.1207 -0.1062 -0.0335 -0.0325 -0.0229 -0.0181 -0.0164 -0.0126 -0.0089 0.0539 0.0550 0.0745 0.0840 0.0882 0.0945 0.1044 0.1096 0.1176 0.1371 0.1985 0.1991 0.2853 0.2860 0.2873 0.2979 0.2987 0.3027 0.3157 0.3189 0.3393 0.3425 0.3441 0.3536 0.3625 0.3792 0.5008 0.5147 0.5189 0.6116 0.6132 0.6149 0.6421 0.6433 0.6459 0.6565 0.6580 0.6593 0.7096 0.7177 0.7205 0.7254 0.7303 0.7425 0.7516 0.7891 0.9173 0.9227 0.9258 0.9279 0.9297 0.9411 0.9482 0.9542 0.9614 0.9620 0.9717 0.9776 1.1330 1.1365 1.1539 1.1715 1.1754 1.1819 1.1908 1.1950 1.2230 1.2883 1.2900 1.3090 1.3354 1.3460 1.3485 1.3706 1.3732 1.3858 1.3863 1.3901 1.3911 1.3953 1.4019 1.4049 1.4176 1.4288 1.4870 1.5131 1.5149 1.5165 1.5310 1.5332 1.5420 1.5454 1.5608 1.5618 1.5663 1.5821 1.5877 1.5982 1.5992 1.6014 1.6080 1.6130 1.6138 1.6215 1.6244 1.6330 1.6433 1.6451 1.6473 1.6495 1.6510 1.6706 1.6764 1.6832 1.6838 1.6994 1.7029 1.7087 1.7106 1.7421 1.7429 1.7454 1.7483 1.7518 1.8591 1.8600 1.8614 2.0091 2.0150 2.0177 2.0260 2.0484 2.0498 2.0517 2.4143 2.4303 2.4423 2.4561 2.4876 2.4878 2.5047 2.5295 2.7784 3.5693 3.6951 3.7169 3.8214 4.3088 4.3209 4.3356 4.3378 4.3514 4.3609 4.3735 4.3755 4.3866 4.4208 4.5667 4.8245 5.8147 6.1217 6.2842 6.3479 6.4122 6.5044 6.6528 6.6773 6.7171 6.8870 6.8993 6.9056 6.9305 6.9307 7.3958 7.6096 7.6991 7.7177 7.7213 7.8962 7.9083 8.0050 8.0637 8.1031 8.4190 8.4460 8.5088 8.6983 8.7687 8.7772 8.8477 8.8832 9.1025 9.1614 9.1773 9.2169 9.2619 9.3240 9.3562 9.5381 9.5591 9.5824 9.5864 9.6073 9.6450 -21.2176 -18.0670 -10.7741 -9.0202 -7.1777 -6.7228 -6.0837 -5.7763 -5.3711 -5.2452 -4.9677 -4.9460 -4.4528 -3.7633 -3.7423 -3.5754 -3.5715 -3.5507 -2.9558 -2.8551 -2.8345 -2.8304 -2.7650 -2.7589 -2.6873 -2.5580 -2.5460 -2.4577 -2.3959 -2.3837 -2.3737 -2.3413 -2.2839 -2.0791 -2.0424 -2.0356 -2.0175 -1.9964 -1.9772 -1.9272 -1.8805 -1.8747 -1.8501 -1.7904 -1.7852 -1.7718 -1.7639 -1.7431 -1.7005 -1.6964 -1.6916 -1.6361 -1.5921 -1.5861 -1.5305 -1.5257 -1.5037 -1.4913 -1.3452 -1.2916 -1.2810 -1.2726 -1.2594 -1.2326 -1.2292 -1.2233 -1.2187 -1.2105 -1.1184 -1.1087 -1.0577 -1.0327 -1.0213 -0.9910 -0.9489 -0.8873 -0.8770 -0.8333 -0.8220 -0.8122 -0.7983 -0.7868 -0.7803 -0.7351 -0.7223 -0.7138 -0.6721 -0.6642 -0.6562 -0.6173 -0.5243 -0.5181 -0.4761 -0.4677 -0.4622 -0.4530 -0.4435 -0.4293 -0.4002 -0.3785 -0.3610 -0.3513 -0.2869 -0.2616 -0.2366 -0.2198 -0.2035 -0.2008 -0.1947 -0.1862 -0.1750 -0.1672 -0.1613 -0.1494 -0.1401 -0.1185 -0.1082 -0.0991 -0.0832 -0.0738 -0.0223 -0.0127 -0.0044 0.0052 0.0106 0.0308 0.0358 0.0401 0.0433 0.0537 0.0697 0.0743 0.0800 0.0841 0.0896 0.0937 0.1019 0.1091 0.1162 0.1377 0.1587 0.1822 0.1920 0.1974 0.2032 0.2170 0.2268 0.2406 0.2654 0.2842 0.2874 0.2946 0.3029 0.3115 0.3154 0.3409 0.3475 0.3590 0.3688 0.4134 0.4161 0.5313 0.5725 0.5967 0.6000 0.6241 0.6399 0.6442 0.6472 0.6583 0.6819 0.6875 0.6971 0.7074 0.7176 0.7251 0.7352 0.7890 0.8164 0.8322 0.8595 0.8619 0.8748 0.9303 0.9615 0.9744 0.9814 0.9899 0.9925 0.9978 1.0148 1.0237 1.0308 1.0338 1.0482 1.0612 1.0861 1.0955 1.1055 1.1143 1.1188 1.1427 1.1565 1.1642 1.1823 1.1889 1.2070 1.2259 1.2402 1.2418 1.2605 1.2722 1.2774 1.2841 1.2874 1.3038 1.3127 1.3276 1.3374 1.3856 1.4782 1.4932 1.5038 1.5131 1.5215 1.5283 1.5355 1.5489 1.5768 1.5878 1.5893 1.5990 1.6137 1.6214 1.6301 1.6392 1.6468 1.6526 1.6745 1.6804 1.7011 1.7192 1.7254 1.7401 1.7447 1.7534 1.7583 1.7608 1.7647 1.7706 1.7762 1.7902 1.7962 1.8499 1.8606 1.8850 1.9008 1.9091 1.9161 1.9239 1.9261 2.0388 2.0402 2.1186 2.1517 2.1869 2.1931 2.3203 2.5130 2.6436 2.6508 2.7989 3.0135 3.0255 3.0898 3.2786 3.4372 3.5751 3.7372 3.7764 3.8887 4.0070 4.1239 4.2036 4.3461 4.6165 4.8891 4.9144 5.0167 5.0920 5.2449 5.3433 5.5325 5.5984 5.7012 5.7684 5.8790 6.0079 6.0860 6.2070 6.3022 6.6366 7.0493 7.1561 7.4660 7.6117 7.7411 7.8824 8.0445 8.1087 8.1859 8.3241 8.3924 8.4760 8.5472 8.6134 8.7386 8.7733 8.7909 8.8788 8.9291 8.9826 9.1258 9.2513 9.3132 9.3601 9.4196 9.4638 9.5441 9.7211 9.7439 9.9843 10.0481 10.1547 10.3672 10.4162 -21.2176 -18.0670 -10.7740 -9.0202 -7.1789 -6.7216 -6.0827 -5.7753 -5.3680 -5.2515 -4.9657 -4.9462 -4.4530 -3.7637 -3.7432 -3.5759 -3.5719 -3.5491 -2.9556 -2.8458 -2.8355 -2.8295 -2.7677 -2.7591 -2.6854 -2.5589 -2.5467 -2.4798 -2.3975 -2.3839 -2.3750 -2.3324 -2.2790 -2.0744 -2.0500 -2.0353 -2.0204 -2.0001 -1.9755 -1.9270 -1.8875 -1.8665 -1.8377 -1.7903 -1.7839 -1.7742 -1.7698 -1.7549 -1.7027 -1.6963 -1.6719 -1.6345 -1.5899 -1.5868 -1.5293 -1.5252 -1.5053 -1.4957 -1.3450 -1.2917 -1.2820 -1.2729 -1.2599 -1.2319 -1.2271 -1.2247 -1.2157 -1.2125 -1.1211 -1.1099 -1.0574 -1.0302 -1.0176 -0.9897 -0.9510 -0.8877 -0.8769 -0.8333 -0.8209 -0.8138 -0.7975 -0.7843 -0.7790 -0.7313 -0.7220 -0.7162 -0.6729 -0.6626 -0.6549 -0.6198 -0.5258 -0.5174 -0.4794 -0.4673 -0.4627 -0.4525 -0.4442 -0.4306 -0.4037 -0.3788 -0.3590 -0.3440 -0.2874 -0.2645 -0.2359 -0.2221 -0.2044 -0.2013 -0.1954 -0.1797 -0.1733 -0.1696 -0.1634 -0.1502 -0.1425 -0.1185 -0.1090 -0.0982 -0.0829 -0.0730 -0.0226 -0.0135 -0.0060 0.0048 0.0118 0.0321 0.0344 0.0398 0.0444 0.0503 0.0684 0.0750 0.0808 0.0847 0.0888 0.0936 0.1028 0.1061 0.1200 0.1363 0.1599 0.1861 0.1914 0.1957 0.2034 0.2205 0.2308 0.2452 0.2654 0.2833 0.2870 0.2963 0.2998 0.3102 0.3151 0.3372 0.3504 0.3671 0.3704 0.4159 0.4192 0.5238 0.5645 0.5951 0.6013 0.6241 0.6398 0.6418 0.6467 0.6628 0.6788 0.6864 0.6985 0.7071 0.7203 0.7247 0.7291 0.7885 0.8184 0.8333 0.8576 0.8626 0.8731 0.9361 0.9612 0.9710 0.9874 0.9896 0.9926 0.9982 1.0051 1.0229 1.0317 1.0338 1.0471 1.0606 1.0868 1.0984 1.1056 1.1131 1.1253 1.1398 1.1594 1.1714 1.1800 1.1888 1.2000 1.2252 1.2380 1.2425 1.2619 1.2750 1.2784 1.2817 1.2879 1.3034 1.3133 1.3224 1.3393 1.3850 1.4780 1.4943 1.5038 1.5124 1.5227 1.5303 1.5366 1.5493 1.5734 1.5862 1.5895 1.5955 1.6142 1.6212 1.6292 1.6379 1.6458 1.6534 1.6725 1.6805 1.7010 1.7193 1.7254 1.7415 1.7445 1.7549 1.7592 1.7600 1.7654 1.7725 1.7756 1.7890 1.7968 1.8468 1.8607 1.8828 1.8974 1.9085 1.9144 1.9239 1.9260 2.0366 2.0417 2.1341 2.1485 2.1892 2.1948 2.3253 2.5126 2.6382 2.6491 2.7947 3.0123 3.0384 3.0581 3.2435 3.4479 3.5767 3.7222 3.8394 3.8669 4.0672 4.1154 4.2088 4.3240 4.6135 4.8812 4.9122 5.0172 5.0867 5.2252 5.3629 5.5283 5.5775 5.7449 5.7645 5.9000 6.0296 6.1082 6.1885 6.3118 6.6414 6.9276 7.1591 7.4322 7.6251 7.8756 7.9645 8.0410 8.1281 8.1933 8.3511 8.3961 8.4450 8.5119 8.5646 8.6643 8.7511 8.8147 8.8731 8.9260 8.9361 8.9944 9.1727 9.2596 9.3663 9.4281 9.4537 9.5458 9.6495 9.8055 9.9351 10.0691 10.1310 10.3230 10.3834 -21.2176 -18.0671 -10.7741 -9.0203 -7.1779 -6.7226 -6.0844 -5.7729 -5.3652 -5.2536 -4.9615 -4.9515 -4.4532 -3.7600 -3.7475 -3.5760 -3.5702 -3.5514 -2.9550 -2.8482 -2.8318 -2.8299 -2.7687 -2.7571 -2.6853 -2.5626 -2.5460 -2.4938 -2.3909 -2.3776 -2.3745 -2.3284 -2.2742 -2.0791 -2.0483 -2.0385 -2.0183 -1.9987 -1.9737 -1.9290 -1.8814 -1.8659 -1.8398 -1.7889 -1.7874 -1.7754 -1.7682 -1.7418 -1.7038 -1.6958 -1.6941 -1.6341 -1.5933 -1.5825 -1.5282 -1.5212 -1.5065 -1.4965 -1.3450 -1.2942 -1.2806 -1.2709 -1.2617 -1.2309 -1.2276 -1.2218 -1.2200 -1.2118 -1.1163 -1.1101 -1.0580 -1.0301 -1.0211 -0.9896 -0.9519 -0.8876 -0.8748 -0.8301 -0.8241 -0.8112 -0.7989 -0.7837 -0.7786 -0.7354 -0.7220 -0.7161 -0.6736 -0.6620 -0.6524 -0.6185 -0.5252 -0.5193 -0.4770 -0.4659 -0.4620 -0.4523 -0.4448 -0.4317 -0.4030 -0.3792 -0.3600 -0.3462 -0.2867 -0.2705 -0.2352 -0.2201 -0.2029 -0.2001 -0.1950 -0.1831 -0.1766 -0.1665 -0.1601 -0.1538 -0.1410 -0.1232 -0.1128 -0.0976 -0.0854 -0.0715 -0.0232 -0.0102 -0.0079 0.0059 0.0086 0.0293 0.0341 0.0401 0.0465 0.0515 0.0682 0.0754 0.0809 0.0842 0.0901 0.0941 0.1049 0.1066 0.1186 0.1369 0.1583 0.1839 0.1942 0.1978 0.2049 0.2181 0.2293 0.2466 0.2658 0.2828 0.2908 0.2943 0.2992 0.3142 0.3171 0.3391 0.3445 0.3644 0.3700 0.4110 0.4159 0.5239 0.5637 0.5975 0.6010 0.6271 0.6398 0.6435 0.6499 0.6607 0.6795 0.6882 0.6986 0.7081 0.7199 0.7226 0.7304 0.7886 0.8164 0.8318 0.8548 0.8609 0.8795 0.9329 0.9581 0.9752 0.9825 0.9898 0.9940 0.9987 1.0145 1.0231 1.0303 1.0351 1.0495 1.0598 1.0827 1.0970 1.1047 1.1147 1.1270 1.1394 1.1543 1.1668 1.1805 1.1886 1.2061 1.2281 1.2378 1.2425 1.2616 1.2709 1.2768 1.2860 1.2920 1.3037 1.3121 1.3249 1.3398 1.3849 1.4778 1.4935 1.5038 1.5112 1.5251 1.5279 1.5347 1.5475 1.5742 1.5869 1.5891 1.5991 1.6129 1.6223 1.6277 1.6386 1.6451 1.6511 1.6744 1.6769 1.7044 1.7205 1.7234 1.7424 1.7452 1.7534 1.7587 1.7599 1.7655 1.7731 1.7755 1.7895 1.7984 1.8477 1.8557 1.8842 1.8993 1.9097 1.9177 1.9249 1.9277 2.0373 2.0413 2.1373 2.1429 2.1871 2.1966 2.3182 2.5121 2.6372 2.6498 2.7924 2.9950 3.0369 3.0775 3.2722 3.4333 3.5825 3.7400 3.8007 3.8978 4.0117 4.1530 4.2188 4.3261 4.5964 4.8840 4.9123 5.0103 5.1012 5.2480 5.3387 5.5304 5.6506 5.6941 5.7777 5.8709 6.0277 6.0963 6.1783 6.2908 6.6514 6.7943 7.1656 7.5176 7.6339 7.8410 7.9848 8.0359 8.1192 8.1672 8.3570 8.3906 8.5087 8.5632 8.5975 8.6819 8.7595 8.8117 8.8479 8.9297 8.9826 9.0888 9.2103 9.2448 9.3694 9.4136 9.4569 9.6425 9.7358 9.8065 10.0290 10.1180 10.2084 10.2720 10.3850 -21.2176 -18.0671 -10.7741 -9.0202 -7.1785 -6.2299 -6.1040 -6.1017 -5.9040 -5.3540 -4.7553 -4.7472 -4.6516 -3.8189 -3.8174 -3.8134 -3.1022 -3.0952 -3.0286 -2.9742 -2.9708 -2.9559 -2.5003 -2.4342 -2.4330 -2.4320 -2.4152 -2.4144 -2.3888 -2.2817 -2.2757 -2.2516 -2.2192 -2.2166 -2.2119 -2.2000 -2.1995 -2.1945 -2.1593 -2.1476 -2.1088 -1.8641 -1.8106 -1.8077 -1.8007 -1.7911 -1.7808 -1.7544 -1.6661 -1.6628 -1.6532 -1.5868 -1.5789 -1.5780 -1.5691 -1.5661 -1.5480 -1.4058 -1.3954 -1.3880 -1.3347 -1.3333 -1.3302 -1.3121 -1.3075 -1.3015 -1.0680 -1.0606 -1.0595 -1.0582 -1.0522 -1.0503 -1.0406 -1.0312 -1.0262 -0.8637 -0.8623 -0.8581 -0.8528 -0.8479 -0.8383 -0.7720 -0.7687 -0.7661 -0.6615 -0.6575 -0.6532 -0.5579 -0.5557 -0.5548 -0.5147 -0.5096 -0.5054 -0.4264 -0.4248 -0.4217 -0.4163 -0.4148 -0.4047 -0.3553 -0.3511 -0.3436 -0.3078 -0.2999 -0.2995 -0.2968 -0.2912 -0.2851 -0.1291 -0.1237 -0.1159 -0.0885 -0.0866 -0.0601 -0.0256 -0.0227 -0.0207 -0.0135 -0.0127 -0.0089 -0.0054 0.0012 0.0042 0.0159 0.0196 0.0244 0.1035 0.1095 0.1124 0.1420 0.1448 0.1474 0.1497 0.1545 0.1552 0.1637 0.1753 0.1784 0.1957 0.2058 0.2075 0.2332 0.2349 0.2363 0.2446 0.2466 0.2599 0.3297 0.3330 0.3369 0.3403 0.3653 0.3732 0.3925 0.4158 0.4261 0.4558 0.4583 0.4608 0.4621 0.4757 0.4782 0.4799 0.4996 0.5016 0.5130 0.5355 0.5547 0.5958 0.5978 0.6025 0.6207 0.6262 0.6398 0.6464 0.6486 0.6532 0.6583 0.6640 0.6855 0.6933 0.6950 0.6976 0.7149 0.7233 0.7655 0.8812 0.8976 0.9003 0.9500 0.9563 1.0198 1.0790 1.0906 1.0944 1.0964 1.0987 1.1053 1.1065 1.1104 1.1196 1.1514 1.1535 1.1546 1.2402 1.2412 1.2470 1.2530 1.2562 1.2576 1.2783 1.2803 1.2925 1.3255 1.3276 1.3361 1.3413 1.3425 1.3453 1.3472 1.3507 1.3611 1.3997 1.4032 1.4461 1.4662 1.4682 1.4798 1.5138 1.5164 1.5204 1.5430 1.5462 1.5527 1.5907 1.5933 1.5990 1.6057 1.6163 1.6203 1.6233 1.6262 1.6291 1.6313 1.6381 1.7497 1.7530 1.7558 1.7689 1.7726 1.7744 1.7772 1.7810 1.7823 1.8152 1.8173 1.8252 1.8487 1.8962 1.8985 1.9038 1.9082 1.9109 1.9336 2.6177 2.6498 2.6876 2.8235 2.8375 3.1072 3.1465 3.1510 3.1564 3.1616 3.1632 3.1732 3.5397 3.6387 3.6464 3.6550 3.6672 3.6761 3.8614 4.0776 4.1104 4.2901 4.8203 4.8264 4.8348 4.8560 4.8737 4.8871 4.9098 5.0280 5.2616 6.0213 6.6098 6.6724 6.7016 6.7195 6.7545 6.7904 6.8301 7.2368 7.2921 7.3567 7.6248 7.6963 7.7692 7.8240 8.1337 8.5960 8.6383 8.6711 8.6769 8.6943 8.7496 8.8426 9.0236 9.1775 9.2616 9.3071 9.3379 9.3547 9.3902 9.5051 9.5304 9.5986 9.6835 9.7215 9.8006 9.9296 9.9618 10.0008 10.0550 10.0830</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99996 0.99995 0.99935 0.99907 0.99651 0.99437 0.96501 0.96090 0.93975 0.78977 0.70530 0.51798 0.49953 0.45883 0.33840 0.25717 0.24579 0.14596 0.11749 0.05560 0.01875 0.01516 0.01166 0.00886 0.00733 0.00038 0.00014 0.00004 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99958 0.99866 0.99114 0.85427 0.70394 0.67887 0.50438 0.24679 0.14742 0.07253 0.02969 0.01244 0.00590 0.00019 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.99985 0.99941 0.99842 0.99060 0.88803 0.72973 0.67673 0.56821 0.23933 0.14934 0.07887 0.03404 0.01394 0.00532 0.00027 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.99976 0.99961 0.99882 0.99257 0.88070 0.71802 0.68335 0.50133 0.25916 0.13840 0.08958 0.03153 0.01525 0.00717 0.00020 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99997 0.99995 0.99990 0.99598 0.99376 0.98583 0.65541 0.60946 0.50314 0.37970 0.20940 0.15959 0.12811 0.10125 0.07908 0.06502 0.03323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="162"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.002382 0.002778 0.198769 0.015088 -0.004196 0.192146 0.017174 -0.022362 0.172287 0.007801 0.013629 0.138975 -0.019229 0.000035 0.170844 -0.010046 -0.005856 0.182844 0.001904 -0.001320 0.198714 0.007869 -0.010328 0.234933 0.010200 0.002732 0.202310 -0.007608 -0.018574 0.180935 -0.005464 0.013378 0.182926 -0.016672 0.011463 0.192209 -0.014844 -0.035886 -0.170072 0.001083 0.001150 -0.187213 0.003958 -0.004417 -0.190486 -0.005548 0.005454 -0.194681 -0.027421 0.032187 -0.212107 -0.003021 -0.010440 -0.188536 0.017134 0.041350 -0.129592 0.021152 -0.031408 -0.119548 -0.042290 0.012624 -0.135256 -0.007610 0.010365 -0.187417 0.003507 0.021165 -0.180348 0.039925 0.016080 -0.172032 0.003648 -0.005020 0.002124 0.004357 -0.003989 -0.001815 -0.004113 -0.004135 -0.002890 -0.004042 -0.010762 -0.003905 -0.003373 0.006632 0.001060 0.003921 -0.006060 -0.006867 -0.007677 -0.000291 0.000985 -0.006240 0.007882 -0.005313 0.004775 0.002935 0.004042 0.005325 0.007608 -0.001328 0.003986 -0.000720 0.005628 -0.006896 0.001289 0.002435 -0.001955 0.011632 -0.015980 -0.000158 -0.001324 -0.006982 -0.008816 -0.013400 -0.008776 -0.004263 -0.009838 -0.008713 -0.000943 -0.006424 0.000164 0.006653 -0.001520 -0.019902 -0.009773 -0.005605 -0.006812 -0.003827 -0.004722 -0.037723 0.019325 0.002160 -0.021650 0.019062 -0.002613 -0.014928 0.001715 0.004466 0.010559 -0.016706 0.006493 -0.033168 0.003106 -0.028897 -0.016801 0.008266 -0.007930 -0.042315 0.012210 -0.003396 -0.052148 -0.109476 0.059100 -0.114344 0.084014 -0.012927 0.113711 0.023236 -0.020227 0.101049 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-286.76755378</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-286.70293042</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-286.73524210</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5992</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2019892E-05</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="0.72046714"
                        xFract="0.00018073"
                        y3="1.24518796"
                        yFract="0.16684111"
                        z3="4.03398158"
                        zFract="0.20169908"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.86982669"
                        xFract="0.33262383"
                        y3="0.00573205"
                        yFract="0.00076803"
                        z3="4.03425594"
                        zFract="0.2017128"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87104194"
                        xFract="0.16604278"
                        y3="2.49433099"
                        yFract="0.33421216"
                        z3="4.03200181"
                        zFract="0.20160009"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02816946"
                        xFract="0.49986789"
                        y3="1.24770084"
                        yFract="0.16717781"
                        z3="4.03240785"
                        zFract="0.20162039"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49071832"
                        xFract="0.83353104"
                        y3="7.46069663"
                        yFract="0.99964902"
                        z3="4.03390938"
                        zFract="0.20169547"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17927299"
                        xFract="0.66657798"
                        y3="2.48510122"
                        yFract="0.33297547"
                        z3="4.02866927"
                        zFract="0.20143346"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.88435626"
                        xFract="0.00121344"
                        y3="4.97773906"
                        yFract="0.66696077"
                        z3="4.06601432"
                        zFract="0.20330072"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.01911481"
                        xFract="0.331538"
                        y3="3.74461609"
                        yFract="0.50173623"
                        z3="4.05866779"
                        zFract="0.20293339"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.01817593"
                        xFract="0.16632769"
                        y3="6.20902345"
                        yFract="0.83193896"
                        z3="4.06443465"
                        zFract="0.20322173"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17706153"
                        xFract="0.49915226"
                        y3="4.98037299"
                        yFract="0.66731368"
                        z3="4.03082769"
                        zFract="0.20154138"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33338963"
                        xFract="0.83264081"
                        y3="3.73738192"
                        yFract="0.50076693"
                        z3="4.0336136"
                        zFract="0.20168068"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33425578"
                        xFract="0.66638007"
                        y3="6.22059499"
                        yFract="0.83348941"
                        z3="4.03558728"
                        zFract="0.20177936"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.61111718"
                        xFract="0.99703238"
                        y3="0.03255674"
                        yFract="0.00436223"
                        z3="6.02289792"
                        zFract="0.3011449"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.1516959"
                        xFract="0.16601866"
                        y3="1.24874712"
                        yFract="0.167318"
                        z3="6.03966416"
                        zFract="0.30198321"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30187248"
                        xFract="0.33370965"
                        y3="2.46990053"
                        yFract="0.33093875"
                        z3="6.01669397"
                        zFract="0.3008347"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.30670836"
                        xFract="0.49935791"
                        y3="0.00570584"
                        yFract="0.00076452"
                        z3="6.04110836"
                        zFract="0.30205542"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45952081"
                        xFract="0.66573475"
                        y3="1.25104045"
                        yFract="0.16762528"
                        z3="6.03374809"
                        zFract="0.3016874"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.61745582"
                        xFract="0.83282186"
                        y3="2.49464562"
                        yFract="0.33425432"
                        z3="6.03687731"
                        zFract="0.30184387"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.75358957"
                        xFract="0.99828029"
                        y3="3.72480065"
                        yFract="0.49908118"
                        z3="6.02607835"
                        zFract="0.30130392"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29523858"
                        xFract="0.16394766"
                        y3="4.99238497"
                        yFract="0.66892316"
                        z3="6.1699305"
                        zFract="0.30849652"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.48276988"
                        xFract="0.33456581"
                        y3="6.23454599"
                        yFract="0.83535869"
                        z3="6.02313296"
                        zFract="0.30115665"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.48875759"
                        xFract="0.5033325"
                        y3="3.72579875"
                        yFract="0.49921492"
                        z3="6.00823194"
                        zFract="0.3004116"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.61828393"
                        xFract="0.66631993"
                        y3="4.9813931"
                        yFract="0.66745037"
                        z3="6.03843163"
                        zFract="0.30192158"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.7511118"
                        xFract="0.82949246"
                        y3="6.2399429"
                        yFract="0.83608182"
                        z3="6.02915301"
                        zFract="0.30145765"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.25778883"
                        xFract="0.28979265"
                        y3="3.04907819"
                        yFract="0.40854201"
                        z3="8.61483043"
                        zFract="0.43074152"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.75029692"
                        xFract="0.47817895"
                        y3="4.55425595"
                        yFract="0.61021882"
                        z3="9.22584335"
                        zFract="0.46129217"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.38817135"
                        xFract="0.5485526"
                        y3="2.87659445"
                        yFract="0.38543114"
                        z3="9.52909071"
                        zFract="0.47645454"/>
                  <atom elementType="C"
                        id="a52"
                        x3="4.8860465"
                        xFract="0.30167132"
                        y3="3.95994392"
                        yFract="0.53058772"
                        z3="8.67301117"
                        zFract="0.43365056"/>
                  <atom elementType="N"
                        id="a53"
                        x3="6.05863735"
                        xFract="0.44772009"
                        y3="3.81091451"
                        yFract="0.51061947"
                        z3="9.30843347"
                        zFract="0.46542167"/>
                  <atom elementType="O"
                        id="a54"
                        x3="4.50123788"
                        xFract="0.18303227"
                        y3="5.06431725"
                        yFract="0.67856127"
                        z3="8.21027585"
                        zFract="0.41051379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 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 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" 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 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
               </bondArray>
               <formula concise="CH3NNi48O">
                  <atomArray count="1 3 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2859.300000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
