<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-07T18:52:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.72096307"
                        xFract="0.00083237"
                        y3="1.23632018"
                        yFract="0.16565293"
                        z3="4.0347248"
                        zFract="0.20173624"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.17214129"
                        xFract="0.33354991"
                        y3="7.44373627"
                        yFract="0.99737652"
                        z3="4.0704406"
                        zFract="0.20352203"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87199009"
                        xFract="0.16707196"
                        y3="2.48061104"
                        yFract="0.33237384"
                        z3="4.0339052"
                        zFract="0.20169526"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02466222"
                        xFract="0.49988609"
                        y3="1.24135442"
                        yFract="0.16632746"
                        z3="4.0280308"
                        zFract="0.20140154"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49032493"
                        xFract="0.83390749"
                        y3="7.45439613"
                        yFract="0.99880482"
                        z3="4.0339782"
                        zFract="0.20169891"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18353066"
                        xFract="0.66730972"
                        y3="2.48155329"
                        yFract="0.33250009"
                        z3="4.0308848"
                        zFract="0.20154424"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="11.48719379"
                        xFract="0.99969615"
                        y3="4.97430647"
                        yFract="0.66650084"
                        z3="4.033703"
                        zFract="0.20168515"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.02614868"
                        xFract="0.33344327"
                        y3="3.7283598"
                        yFract="0.49955807"
                        z3="4.0282034"
                        zFract="0.20141017"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.04025897"
                        xFract="0.16852284"
                        y3="6.21450616"
                        yFract="0.83267358"
                        z3="4.060089"
                        zFract="0.20300445"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.1745194"
                        xFract="0.4988127"
                        y3="4.98103838"
                        yFract="0.66740284"
                        z3="4.0566632"
                        zFract="0.20283316"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33305618"
                        xFract="0.83348009"
                        y3="3.7242767"
                        yFract="0.49901098"
                        z3="4.0292952"
                        zFract="0.20146476"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33196628"
                        xFract="0.66630853"
                        y3="6.21769733"
                        yFract="0.83310116"
                        z3="4.0289536"
                        zFract="0.20144768"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.59765245"
                        xFract="0.99713851"
                        y3="0.00765102"
                        yFract="0.00102515"
                        z3="6.0201374"
                        zFract="0.30100687"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15096906"
                        xFract="0.16575835"
                        y3="1.25137377"
                        yFract="0.16766994"
                        z3="6.0324232"
                        zFract="0.30162116"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30520991"
                        xFract="0.33394963"
                        y3="2.47209898"
                        yFract="0.33123332"
                        z3="6.0305378"
                        zFract="0.30152689"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.63611248"
                        xFract="0.50226795"
                        y3="7.46101661"
                        yFract="0.99969189"
                        z3="6.0217028"
                        zFract="0.30108514"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.4589108"
                        xFract="0.66683048"
                        y3="1.23362832"
                        yFract="0.16529225"
                        z3="6.035285"
                        zFract="0.30176425"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.61675789"
                        xFract="0.83354725"
                        y3="2.4826092"
                        yFract="0.33264157"
                        z3="6.0341088"
                        zFract="0.30170544"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.15166048"
                        xFract="0.00047417"
                        y3="3.71970751"
                        yFract="0.49839876"
                        z3="6.0348988"
                        zFract="0.30174494"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.28036857"
                        xFract="0.16491432"
                        y3="4.95220043"
                        yFract="0.66353888"
                        z3="6.0108842"
                        zFract="0.30054421"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.472574"
                        xFract="0.33488371"
                        y3="6.21214104"
                        yFract="0.83235668"
                        z3="6.1736806"
                        zFract="0.30868403"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46110225"
                        xFract="0.50224283"
                        y3="3.69416334"
                        yFract="0.49497613"
                        z3="6.0100376"
                        zFract="0.30050188"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64374837"
                        xFract="0.67057323"
                        y3="4.96201133"
                        yFract="0.66485343"
                        z3="6.009347"
                        zFract="0.30046735"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.76609581"
                        xFract="0.83296035"
                        y3="6.2141321"
                        yFract="0.83262346"
                        z3="6.0436708"
                        zFract="0.30218354"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.55215781"
                        xFract="0.56739869"
                        y3="6.34342025"
                        yFract="0.84994661"
                        z3="8.1200976"
                        zFract="0.40600488"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.6338293"
                        xFract="0.18714777"
                        y3="5.23254184"
                        yFract="0.70110146"
                        z3="9.8213422"
                        zFract="0.49106711"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.15851597"
                        xFract="0.29948999"
                        y3="4.4644348"
                        yFract="0.5981838"
                        z3="11.3586256"
                        zFract="0.56793128"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.08065863"
                        xFract="0.53631577"
                        y3="2.52662142"
                        yFract="0.33853871"
                        z3="10.0771498"
                        zFract="0.50385749"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.61945935"
                        xFract="0.43118342"
                        y3="3.29707275"
                        yFract="0.44177048"
                        z3="8.5429434"
                        zFract="0.42714717"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.61407816"
                        xFract="0.25770971"
                        y3="2.41302892"
                        yFract="0.3233186"
                        z3="10.72415"
                        zFract="0.5362075"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.93853911"
                        xFract="0.35189955"
                        y3="1.56907467"
                        yFract="0.21023827"
                        z3="9.1888224"
                        zFract="0.45944112"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.19423977"
                        xFract="0.15759908"
                        y3="3.18016207"
                        yFract="0.42610577"
                        z3="9.1669646"
                        zFract="0.45834823"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.03266101"
                        xFract="0.43398286"
                        y3="5.70302361"
                        yFract="0.7641407"
                        z3="9.066795"
                        zFract="0.45333975"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.35425392"
                        xFract="0.31706362"
                        y3="4.54114777"
                        yFract="0.60846247"
                        z3="10.2812942"
                        zFract="0.51406471"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.33118946"
                        xFract="0.40551341"
                        y3="3.18094146"
                        yFract="0.4262102"
                        z3="9.6055692"
                        zFract="0.48027846"/>
                  <atom elementType="C"
                        id="a60"
                        x3="3.93913577"
                        xFract="0.28608616"
                        y3="2.55248039"
                        yFract="0.34200352"
                        z3="9.681171"
                        zFract="0.48405855"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.21706246"
                        xFract="0.3265029"
                        y3="5.89467933"
                        yFract="0.7898204"
                        z3="8.1402994"
                        zFract="0.40701497"/>
                  <atom elementType="O"
                        id="a62"
                        x3="6.69776757"
                        xFract="0.43304678"
                        y3="5.1369437"
                        yFract="0.68829239"
                        z3="10.2186914"
                        zFract="0.51093457"/>
                  <atom elementType="O"
                        id="a63"
                        x3="8.31752294"
                        xFract="0.56124468"
                        y3="6.02887938"
                        yFract="0.80780169"
                        z3="9.04875"
                        zFract="0.4524375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O3">
                  <atomArray count="4 8 48 3" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2913.3242000000027</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">522.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 4 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-23.3814 -20.9849 -20.2634 -14.0246 -12.0237 -9.8821 -8.8653 -8.0790 -7.4505 -6.8977 -6.5676 -5.9585 -5.5488 -5.1934 -4.6738 -4.5300 -4.3693 -4.3688 -4.3649 -4.3513 -4.3498 -4.3058 -3.8676 -3.6510 -3.3269 -3.3170 -3.3139 -3.3097 -3.3060 -3.2638 -3.2030 -3.0341 -2.9731 -2.9659 -2.9645 -2.9261 -2.8590 -2.8512 -2.8460 -2.7748 -2.4923 -2.4590 -2.4574 -2.4013 -2.3073 -2.2998 -2.2919 -2.2861 -2.2803 -2.2784 -2.2721 -2.2470 -2.2333 -2.2246 -2.2156 -2.2086 -2.1393 -1.9918 -1.9896 -1.9603 -1.9564 -1.9285 -1.9166 -1.9074 -1.9044 -1.9016 -1.8861 -1.8785 -1.8770 -1.8537 -1.8071 -1.8007 -1.7935 -1.7879 -1.7674 -1.6998 -1.6990 -1.6617 -1.6595 -1.6563 -1.6532 -1.6513 -1.6472 -1.6461 -1.6017 -1.4773 -1.4626 -1.4563 -1.4543 -1.4533 -1.4503 -1.4492 -1.4471 -1.3198 -1.3166 -1.3101 -1.3071 -1.2787 -1.2777 -1.0441 -1.0414 -1.0249 -1.0231 -1.0221 -1.0186 -1.0178 -1.0168 -1.0140 -0.9867 -0.9813 -0.9798 -0.9668 -0.9630 -0.9346 -0.9207 -0.9151 -0.8918 -0.8632 -0.8625 -0.8597 -0.8584 -0.8581 -0.8536 -0.8481 -0.8302 -0.8228 -0.8210 -0.8022 -0.7978 -0.7409 -0.7401 -0.7229 -0.7220 -0.7072 -0.7016 -0.7002 -0.6946 -0.6909 -0.6894 -0.6553 -0.6419 -0.6344 -0.5849 -0.5712 -0.4986 -0.4982 -0.4619 -0.4529 -0.4521 -0.4220 -0.4189 -0.4048 -0.3918 -0.3886 -0.3768 -0.3728 -0.3549 -0.3545 -0.3308 -0.3296 -0.3276 -0.3192 -0.2961 -0.2935 -0.2124 -0.2025 -0.1970 -0.1854 -0.1762 -0.1636 -0.0183 -0.0116 -0.0114 -0.0052 -0.0021 0.0008 0.0033 0.0073 0.0096 0.0111 0.0204 0.0236 0.0537 0.0643 0.0662 0.0672 0.0755 0.1645 0.1825 0.1919 0.3257 0.3313 0.3322 0.3353 0.3385 0.3406 0.3443 0.3487 0.3904 0.3997 0.4069 0.4082 0.5011 0.5024 0.6069 0.6113 0.6193 0.6313 0.6359 0.6442 0.6512 0.6542 0.6612 0.6644 0.6722 0.6733 0.6804 0.6850 0.6880 0.6911 0.6922 0.7002 0.7233 0.7408 0.7562 0.7640 0.7656 0.7710 0.7794 0.8107 0.8617 0.8630 0.8710 0.8722 0.8731 0.8815 0.8843 0.8895 0.8955 0.9020 0.9036 0.9057 0.9095 0.9125 0.9160 0.9197 0.9226 0.9342 0.9387 0.9452 0.9563 0.9576 0.9599 0.9656 0.9674 0.9677 0.9711 0.9731 0.9736 1.0216 1.0248 1.0290 1.0301 1.0307 1.0333 1.0509 1.0545 1.0891 1.0914 1.0933 1.2333 1.2496 1.2523 1.2565 1.2981 1.3016 1.3059 1.9409 2.0094 2.0256 2.0352 2.0397 2.0457 2.2535 2.3162 2.3241 2.4010 3.5047 3.5326 3.5360 4.0128 4.1137 4.1631 4.1686 4.1786 4.1815 4.1853 4.1884 4.2792 4.2879 4.3057 4.5547 4.9389 5.2208 6.0256 6.1727 6.1897 6.2253 6.2842 6.3580 6.4686 6.4808 6.4992 6.6937 6.7339 6.7568 6.7627 6.9330 7.0718 7.2779 7.4407 7.4947 7.5212 7.5863 7.5947 7.6563 7.7140 7.7853 7.8411 7.8724 7.9722 8.0489 8.1041 8.1754 8.3206 8.3493 8.4586 8.5425 8.5897 8.5974 8.6346 8.6391 8.8299 8.9747 9.0174 9.0053 9.1998 9.2888 -23.3814 -20.9850 -20.2634 -14.0245 -12.0239 -9.8816 -8.8666 -8.0786 -7.4473 -6.6033 -6.5500 -5.9609 -5.6881 -5.3401 -5.1110 -4.8768 -4.8637 -4.6742 -4.5057 -4.3565 -3.7442 -3.7124 -3.6669 -3.5786 -3.5704 -3.5398 -3.0674 -3.0643 -3.0441 -3.0120 -3.0003 -2.9530 -2.9043 -2.8874 -2.8729 -2.8289 -2.8208 -2.7778 -2.7537 -2.6899 -2.5417 -2.5182 -2.4906 -2.4389 -2.4180 -2.3820 -2.3599 -2.3393 -2.3346 -2.3297 -2.3225 -2.3112 -2.2983 -2.2733 -2.2635 -2.1978 -2.1834 -2.1574 -2.1386 -2.1334 -2.1176 -2.0854 -2.0762 -2.0472 -2.0430 -2.0391 -2.0287 -2.0237 -1.8542 -1.8394 -1.7960 -1.7688 -1.7555 -1.7463 -1.7294 -1.7224 -1.7201 -1.7120 -1.7084 -1.6840 -1.6678 -1.6658 -1.5267 -1.5197 -1.4941 -1.4794 -1.4758 -1.4342 -1.4319 -1.3905 -1.3492 -1.3389 -1.3021 -1.2963 -1.2895 -1.2776 -1.2479 -1.2444 -1.1576 -1.1246 -1.0861 -1.0690 -1.0604 -1.0492 -1.0383 -1.0300 -1.0199 -1.0140 -0.9924 -0.9901 -0.9751 -0.9693 -0.8754 -0.8570 -0.8388 -0.7958 -0.7819 -0.7788 -0.7630 -0.7592 -0.7400 -0.7330 -0.7254 -0.7171 -0.7131 -0.6979 -0.6900 -0.6834 -0.6806 -0.6481 -0.6367 -0.6300 -0.6098 -0.5945 -0.5896 -0.5730 -0.5629 -0.5563 -0.5512 -0.5408 -0.5380 -0.5328 -0.5201 -0.5150 -0.5069 -0.4973 -0.4918 -0.4305 -0.4238 -0.4099 -0.3984 -0.3948 -0.3765 -0.3754 -0.3627 -0.3565 -0.3519 -0.3440 -0.3276 -0.3198 -0.3062 -0.3020 -0.2858 -0.2597 -0.2353 -0.2298 -0.2250 -0.2209 -0.2191 -0.1995 -0.1811 -0.1625 -0.1215 -0.0384 -0.0166 0.0115 0.0175 0.0272 0.0453 0.0640 0.0700 0.0742 0.0766 0.0851 0.1012 0.1170 0.1217 0.1244 0.1438 0.1517 0.1625 0.2330 0.2480 0.2849 0.2904 0.2970 0.3076 0.3401 0.3719 0.3755 0.3900 0.4012 0.4163 0.4235 0.4561 0.4655 0.4714 0.4765 0.4946 0.5013 0.5069 0.5126 0.5235 0.5294 0.5368 0.5437 0.5631 0.5755 0.5966 0.6073 0.6158 0.6196 0.6423 0.6454 0.6475 0.6533 0.6697 0.6792 0.6911 0.7080 0.7201 0.7473 0.7745 0.8248 0.8373 0.8491 0.8628 0.8693 0.8755 0.8783 0.8884 0.8949 0.8988 0.9024 0.9048 0.9199 0.9220 0.9393 0.9427 0.9480 0.9596 0.9747 0.9766 0.9809 0.9890 0.9951 1.0009 1.0094 1.0173 1.0244 1.0297 1.0363 1.0437 1.0531 1.0542 1.0616 1.0700 1.1093 1.1355 1.1370 1.2840 1.2872 1.2979 1.4607 1.4694 1.6096 1.6638 1.6933 1.7011 1.9067 1.9341 2.2676 2.2834 2.3276 2.6912 2.7452 2.8313 3.0158 3.2249 3.5508 3.6087 3.6196 3.6463 3.8248 3.8385 4.0891 4.4471 4.6186 4.6763 4.7691 4.8398 4.9995 5.0663 5.1926 5.3200 5.4585 5.5019 5.5848 5.6707 5.7588 5.9028 6.0066 6.1362 6.1953 6.4948 6.5837 6.6798 7.0250 7.2444 7.3430 7.4749 7.5877 7.8088 7.8464 7.9214 7.9986 8.0581 8.1335 8.2072 8.2435 8.2999 8.4008 8.4914 8.5300 8.5883 8.6728 8.7157 8.7953 8.8514 8.9714 9.0807 9.1611 9.2244 9.2669 9.3160 9.3882 9.4589 9.5817 -23.3814 -20.9850 -20.2634 -14.0224 -12.0330 -9.8626 -8.8685 -8.0804 -7.4523 -6.6104 -6.5542 -5.9635 -5.6880 -5.3383 -5.1108 -4.8742 -4.8618 -4.7185 -4.5306 -4.3351 -3.7235 -3.7088 -3.6345 -3.5781 -3.5731 -3.5288 -3.0702 -3.0652 -3.0277 -3.0082 -2.9944 -2.9601 -2.8970 -2.8829 -2.8447 -2.8225 -2.8158 -2.7856 -2.7495 -2.6917 -2.5446 -2.5172 -2.4859 -2.4426 -2.4228 -2.3841 -2.3620 -2.3385 -2.3377 -2.3282 -2.3248 -2.3082 -2.3000 -2.2760 -2.2638 -2.1912 -2.1840 -2.1568 -2.1341 -2.1298 -2.1225 -2.0873 -2.0772 -2.0488 -2.0439 -2.0406 -2.0302 -2.0234 -1.9085 -1.8458 -1.7931 -1.7715 -1.7532 -1.7457 -1.7277 -1.7227 -1.7195 -1.7149 -1.7050 -1.6978 -1.6655 -1.6629 -1.5330 -1.5165 -1.4926 -1.4800 -1.4776 -1.4340 -1.4312 -1.3884 -1.3555 -1.3349 -1.3006 -1.2981 -1.2896 -1.2741 -1.2523 -1.2453 -1.1590 -1.1248 -1.0857 -1.0711 -1.0596 -1.0487 -1.0369 -1.0260 -1.0187 -1.0153 -0.9942 -0.9921 -0.9710 -0.9667 -0.8821 -0.8590 -0.8370 -0.8006 -0.7888 -0.7710 -0.7640 -0.7555 -0.7436 -0.7309 -0.7231 -0.7193 -0.7070 -0.6990 -0.6867 -0.6845 -0.6736 -0.6490 -0.6368 -0.6313 -0.6106 -0.5924 -0.5877 -0.5740 -0.5632 -0.5555 -0.5483 -0.5434 -0.5357 -0.5317 -0.5200 -0.5165 -0.5060 -0.5034 -0.4878 -0.4322 -0.4227 -0.4125 -0.3990 -0.3918 -0.3806 -0.3753 -0.3653 -0.3553 -0.3530 -0.3445 -0.3294 -0.3134 -0.3102 -0.3020 -0.2811 -0.2602 -0.2354 -0.2293 -0.2259 -0.2207 -0.2185 -0.2009 -0.1801 -0.1634 -0.1217 -0.0363 -0.0181 0.0126 0.0186 0.0295 0.0474 0.0614 0.0667 0.0715 0.0793 0.0873 0.1025 0.1142 0.1188 0.1245 0.1420 0.1508 0.1682 0.2340 0.2453 0.2844 0.2898 0.2990 0.3081 0.3424 0.3691 0.3759 0.3905 0.3960 0.4095 0.4265 0.4573 0.4640 0.4722 0.4762 0.4932 0.5015 0.5086 0.5127 0.5147 0.5310 0.5364 0.5444 0.5595 0.5795 0.5961 0.6083 0.6139 0.6227 0.6417 0.6443 0.6486 0.6564 0.6708 0.6794 0.6896 0.7087 0.7252 0.7432 0.7721 0.8244 0.8373 0.8490 0.8625 0.8692 0.8770 0.8808 0.8877 0.8939 0.8991 0.9008 0.9047 0.9162 0.9212 0.9392 0.9432 0.9509 0.9631 0.9729 0.9766 0.9805 0.9909 0.9937 1.0008 1.0090 1.0154 1.0233 1.0305 1.0366 1.0448 1.0517 1.0552 1.0626 1.0712 1.1093 1.1344 1.1363 1.2820 1.2875 1.3001 1.4623 1.4712 1.6046 1.6604 1.6883 1.7015 1.9185 1.9341 2.2674 2.2891 2.3267 2.6963 2.7438 2.8615 2.9801 3.2264 3.5456 3.6086 3.6220 3.6422 3.8261 3.8491 4.0874 4.4255 4.5980 4.6833 4.7874 4.8884 4.9883 5.0586 5.1808 5.3047 5.4172 5.5055 5.6009 5.6643 5.7784 5.9000 6.0075 6.1061 6.1727 6.4826 6.5732 6.7337 7.1768 7.2299 7.3463 7.4632 7.5935 7.8030 7.8516 7.9241 7.9628 8.1020 8.1409 8.1830 8.2632 8.2790 8.3649 8.4307 8.5310 8.6325 8.7026 8.7475 8.7962 8.9340 9.0121 9.0407 9.1662 9.2227 9.2684 9.2960 9.3779 9.4488 9.5441 -23.3814 -20.9850 -20.2634 -14.0224 -12.0331 -9.8621 -8.8697 -8.0806 -7.4510 -6.6068 -6.5569 -5.9664 -5.6848 -5.3348 -5.1172 -4.8800 -4.8577 -4.7181 -4.5226 -4.3449 -3.7235 -3.7021 -3.6368 -3.5777 -3.5717 -3.5286 -3.0715 -3.0647 -3.0243 -3.0116 -2.9895 -2.9595 -2.9049 -2.8866 -2.8563 -2.8297 -2.8181 -2.7860 -2.7324 -2.6910 -2.5410 -2.5016 -2.4854 -2.4543 -2.4192 -2.3835 -2.3511 -2.3389 -2.3367 -2.3282 -2.3253 -2.3088 -2.3000 -2.2805 -2.2627 -2.2034 -2.1863 -2.1515 -2.1351 -2.1345 -2.1124 -2.0870 -2.0772 -2.0493 -2.0448 -2.0418 -2.0362 -2.0186 -1.9092 -1.8461 -1.7933 -1.7705 -1.7552 -1.7437 -1.7289 -1.7227 -1.7205 -1.7108 -1.7094 -1.6949 -1.6689 -1.6629 -1.5297 -1.5181 -1.4915 -1.4791 -1.4780 -1.4356 -1.4310 -1.3871 -1.3501 -1.3426 -1.3004 -1.2979 -1.2883 -1.2768 -1.2498 -1.2458 -1.1574 -1.1250 -1.0856 -1.0671 -1.0655 -1.0490 -1.0389 -1.0263 -1.0194 -1.0150 -0.9952 -0.9926 -0.9735 -0.9647 -0.8762 -0.8597 -0.8375 -0.7989 -0.7898 -0.7755 -0.7616 -0.7550 -0.7428 -0.7329 -0.7209 -0.7155 -0.7103 -0.6983 -0.6871 -0.6832 -0.6751 -0.6491 -0.6365 -0.6306 -0.6103 -0.5931 -0.5901 -0.5735 -0.5615 -0.5556 -0.5501 -0.5416 -0.5372 -0.5311 -0.5204 -0.5163 -0.5052 -0.5039 -0.4892 -0.4329 -0.4247 -0.4119 -0.3981 -0.3926 -0.3817 -0.3768 -0.3657 -0.3582 -0.3534 -0.3447 -0.3282 -0.3134 -0.3052 -0.3012 -0.2822 -0.2602 -0.2330 -0.2288 -0.2242 -0.2204 -0.2185 -0.2011 -0.1811 -0.1604 -0.1211 -0.0373 -0.0190 0.0114 0.0180 0.0281 0.0477 0.0630 0.0655 0.0730 0.0774 0.0849 0.1028 0.1144 0.1199 0.1228 0.1443 0.1535 0.1620 0.2353 0.2463 0.2867 0.2902 0.2984 0.3075 0.3462 0.3684 0.3766 0.3882 0.3957 0.4148 0.4274 0.4565 0.4634 0.4711 0.4753 0.4887 0.5010 0.5071 0.5149 0.5181 0.5298 0.5355 0.5431 0.5590 0.5794 0.5945 0.6094 0.6164 0.6238 0.6404 0.6454 0.6488 0.6536 0.6714 0.6785 0.6911 0.7084 0.7250 0.7447 0.7698 0.8244 0.8384 0.8493 0.8640 0.8695 0.8769 0.8792 0.8901 0.8929 0.8977 0.9031 0.9054 0.9180 0.9203 0.9411 0.9420 0.9500 0.9624 0.9739 0.9761 0.9790 0.9893 0.9940 0.9995 1.0090 1.0180 1.0241 1.0282 1.0370 1.0440 1.0525 1.0555 1.0648 1.0713 1.1081 1.1331 1.1371 1.2824 1.2865 1.2996 1.4643 1.4676 1.6189 1.6508 1.6927 1.7008 1.9050 1.9353 2.2763 2.2856 2.3310 2.7038 2.7310 2.8338 3.0130 3.2251 3.5603 3.6094 3.6228 3.6462 3.8198 3.8497 4.0716 4.4230 4.6058 4.6524 4.7745 4.8711 5.0061 5.0777 5.1480 5.3247 5.4195 5.5291 5.5983 5.6821 5.7861 5.9028 5.9678 6.0774 6.1714 6.4762 6.5371 6.8904 7.0138 7.2681 7.3746 7.4769 7.6333 7.7708 7.8235 7.9593 8.0455 8.0950 8.1490 8.2113 8.2944 8.3584 8.4300 8.4676 8.5737 8.6161 8.6920 8.7420 8.7950 8.8965 8.9729 9.0626 9.1403 9.1910 9.2373 9.2838 9.3427 9.4151 9.4877 -23.3814 -20.9851 -20.2634 -14.0224 -12.0332 -9.8621 -8.8698 -8.0803 -7.4504 -6.5802 -6.0221 -5.9891 -5.9639 -5.9279 -5.2614 -4.7589 -4.6697 -4.6467 -4.5868 -4.4435 -3.8180 -3.8174 -3.8125 -3.6024 -3.1566 -3.1250 -3.1019 -3.0938 -3.0914 -3.0710 -2.9776 -2.9003 -2.7738 -2.6883 -2.6857 -2.6838 -2.6806 -2.6704 -2.6604 -2.6152 -2.6091 -2.6018 -2.5319 -2.5281 -2.5249 -2.5198 -2.5105 -2.5083 -2.4613 -2.4312 -2.4197 -2.3585 -2.2174 -2.2057 -2.2036 -2.1837 -2.1468 -2.1444 -2.1424 -2.1363 -2.1329 -2.1315 -2.1278 -2.1249 -2.1226 -2.1151 -2.1111 -2.0478 -1.9202 -1.9011 -1.8868 -1.8741 -1.7662 -1.7616 -1.7587 -1.7539 -1.7383 -1.7340 -1.5943 -1.5894 -1.5874 -1.5840 -1.5736 -1.5713 -1.5517 -1.5391 -1.5264 -1.3482 -1.3433 -1.3389 -1.2901 -1.2867 -1.2800 -1.2738 -1.2721 -1.2663 -1.1794 -1.1772 -1.1758 -1.0857 -1.0792 -1.0759 -1.0387 -1.0299 -1.0273 -0.9926 -0.9888 -0.9874 -0.9806 -0.9767 -0.9709 -0.9158 -0.9140 -0.9055 -0.8601 -0.8543 -0.8481 -0.8435 -0.8398 -0.8320 -0.7193 -0.7086 -0.7008 -0.6434 -0.6388 -0.6353 -0.6193 -0.6166 -0.6158 -0.6058 -0.6007 -0.5963 -0.5586 -0.5503 -0.5469 -0.5410 -0.5358 -0.5338 -0.5311 -0.5289 -0.5267 -0.5220 -0.5007 -0.4991 -0.4011 -0.3972 -0.3941 -0.3913 -0.3851 -0.3803 -0.3739 -0.3708 -0.3653 -0.3545 -0.3522 -0.3473 -0.3126 -0.3080 -0.2976 -0.1942 -0.1746 -0.1739 -0.1693 -0.1600 -0.1492 -0.1403 -0.1333 -0.1224 -0.0716 -0.0589 -0.0559 -0.0550 -0.0527 -0.0471 -0.0452 -0.0437 -0.0361 -0.0325 -0.0263 -0.0229 0.0188 0.0299 0.0342 0.0424 0.0517 0.0617 0.1053 0.1148 0.1312 0.1331 0.1373 0.1391 0.1542 0.1577 0.1747 0.2262 0.2397 0.2512 0.2537 0.2613 0.2665 0.3579 0.3654 0.4037 0.4615 0.4651 0.4692 0.4941 0.5016 0.5050 0.5127 0.5159 0.5300 0.5349 0.5387 0.5420 0.5587 0.5626 0.5674 0.5688 0.5704 0.5731 0.5786 0.5805 0.6251 0.6617 0.6635 0.6706 0.6761 0.6803 0.6871 0.6910 0.6935 0.7039 0.7781 0.7821 0.7897 0.8105 0.8181 0.8261 0.8505 0.8519 0.8537 0.8754 0.8771 0.8913 0.8932 0.8981 0.9016 0.9042 0.9077 0.9119 0.9230 0.9258 0.9310 1.0218 1.0256 1.0315 1.0320 1.0336 1.0350 1.0445 1.0512 1.0572 1.0598 1.0655 1.0760 1.0794 1.0848 1.1094 1.1120 1.1136 1.1155 1.1173 1.1185 1.2185 2.2703 2.3060 2.3414 2.5028 2.5453 2.6886 2.6978 2.7007 2.7056 2.7072 2.7086 2.8000 3.2902 3.3094 3.3213 3.3286 3.3316 3.3501 3.8902 3.9654 4.0901 4.5500 4.6059 4.6645 4.6713 4.6771 4.7079 4.7183 4.7379 4.9677 5.1374 5.7888 5.9308 6.0820 6.5015 6.5821 6.6014 6.6115 6.6378 6.7034 6.8160 6.9455 7.0167 7.1111 7.2048 7.3547 7.6552 8.0164 8.1128 8.2056 8.2647 8.3566 8.3869 8.4471 8.4554 8.4940 8.5485 8.6235 8.7044 8.8032 8.8402 8.9236 8.9851 9.0887 9.1287 9.1854 9.2104 9.2613 9.3193 9.4104 9.6081 9.7273</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.92526 0.51885 0.37542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.94510 0.61173 0.36812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99981 0.97988 0.53132 0.37977 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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="1740">-23.3740 -20.9849 -20.2387 -14.0216 -12.0212 -9.8814 -8.8627 -8.0478 -7.4291 -6.9241 -6.5600 -5.9523 -5.5622 -5.1836 -4.6658 -4.5167 -4.3564 -4.3553 -4.3514 -4.3365 -4.3352 -4.2892 -3.7930 -3.6231 -3.2476 -3.2347 -3.2299 -3.2261 -3.2219 -3.1716 -3.0213 -2.9234 -2.8209 -2.7445 -2.5070 -2.4992 -2.4930 -2.4642 -2.4525 -2.4507 -2.3390 -2.1468 -2.0190 -2.0153 -2.0121 -1.9960 -1.9813 -1.9513 -1.8512 -1.8479 -1.8281 -1.8219 -1.8181 -1.8122 -1.7996 -1.6960 -1.6945 -1.6882 -1.4640 -1.4476 -1.4057 -1.4053 -1.3751 -1.3694 -1.3571 -1.3543 -1.3351 -1.3307 -1.3276 -1.3052 -1.2998 -1.2970 -1.2664 -1.2661 -1.2234 -1.2180 -1.2166 -1.0531 -1.0278 -0.9817 -0.9789 -0.9742 -0.9723 -0.9649 -0.9407 -0.8485 -0.8310 -0.7880 -0.7855 -0.7846 -0.7820 -0.7799 -0.7786 -0.7770 -0.7733 -0.7726 -0.7705 -0.7363 -0.7328 -0.5434 -0.5344 -0.5268 -0.4071 -0.3911 -0.3904 -0.3879 -0.3818 -0.3772 -0.3566 -0.3542 -0.3510 -0.3443 -0.3407 -0.3377 -0.3360 -0.3312 -0.2878 -0.2681 -0.2432 -0.2408 -0.2380 -0.2358 -0.2199 -0.2054 -0.1891 -0.1680 -0.1649 -0.1619 -0.1005 -0.0543 -0.0515 -0.0369 -0.0335 -0.0305 -0.0275 -0.0222 -0.0124 0.0563 0.0584 0.0624 0.0682 0.0740 0.0828 0.0846 0.1535 0.1544 0.1655 0.1757 0.1799 0.1921 0.2008 0.2098 0.2155 0.2232 0.2892 0.2894 0.3748 0.3794 0.3796 0.3880 0.3905 0.3979 0.4119 0.4141 0.4320 0.4390 0.4412 0.4478 0.4533 0.4733 0.5908 0.6084 0.6151 0.7043 0.7059 0.7077 0.7348 0.7390 0.7453 0.7486 0.7525 0.7535 0.7978 0.8039 0.8118 0.8240 0.8279 0.8368 0.8480 0.8850 1.0044 1.0149 1.0178 1.0208 1.0228 1.0383 1.0425 1.0502 1.0560 1.0601 1.0672 1.0707 1.2232 1.2291 1.2300 1.2687 1.2711 1.2731 1.2842 1.2911 1.3115 1.3812 1.3829 1.4014 1.4278 1.4345 1.4441 1.4614 1.4630 1.4787 1.4828 1.4842 1.4879 1.4921 1.4986 1.5029 1.5092 1.5204 1.5771 1.6032 1.6051 1.6064 1.6235 1.6243 1.6333 1.6384 1.6539 1.6577 1.6636 1.6725 1.6810 1.6953 1.6968 1.6977 1.7018 1.7053 1.7087 1.7151 1.7175 1.7347 1.7398 1.7403 1.7422 1.7464 1.7490 1.7604 1.7682 1.7765 1.7793 1.7943 1.7985 1.8038 1.8055 1.8357 1.8382 1.8403 1.8441 1.8491 1.9528 1.9545 1.9565 2.1031 2.1053 2.1108 2.1163 2.1467 2.1487 2.1517 2.5075 2.5207 2.5276 2.5535 2.5851 2.5945 2.6027 2.6089 2.8770 3.7667 3.7969 3.7977 4.3044 4.3759 4.4180 4.4286 4.4335 4.4459 4.4542 4.4655 4.4787 4.4896 4.4956 4.8364 5.0158 6.0176 6.2070 6.3672 6.3872 6.4323 6.5003 6.5492 6.6651 6.7435 6.7721 6.9628 7.0038 7.0236 7.0294 7.1179 7.2759 7.7179 7.7265 7.8119 7.8135 7.8313 7.9986 8.0320 8.1115 8.1666 8.2687 8.3745 8.4851 8.6150 8.6804 8.7457 8.8289 8.8676 8.8590 8.9016 8.9665 9.0238 9.1607 9.1688 9.1890 9.4244 9.4651 9.6711 9.6790 9.6914 -23.3740 -20.9850 -20.2387 -14.0215 -12.0214 -9.8809 -8.8640 -8.0474 -7.4255 -6.6217 -6.5503 -5.9549 -5.7079 -5.3430 -5.1111 -4.8772 -4.8642 -4.6664 -4.4935 -4.3510 -3.7128 -3.6651 -3.6271 -3.4817 -3.4742 -3.4496 -3.0282 -2.9362 -2.8669 -2.8103 -2.7392 -2.7371 -2.7068 -2.6656 -2.6452 -2.5818 -2.4586 -2.4525 -2.3753 -2.3052 -2.2822 -2.2609 -2.2369 -2.2153 -2.1095 -1.9767 -1.9455 -1.9378 -1.9182 -1.9029 -1.8810 -1.8353 -1.8233 -1.7831 -1.7655 -1.6971 -1.6944 -1.6807 -1.6759 -1.6657 -1.6141 -1.6002 -1.5978 -1.5401 -1.4980 -1.4939 -1.4338 -1.4303 -1.4131 -1.4021 -1.2519 -1.2012 -1.1863 -1.1788 -1.1693 -1.1367 -1.1352 -1.1303 -1.1237 -1.1205 -1.0244 -1.0170 -0.9652 -0.9367 -0.9279 -0.8948 -0.8589 -0.7933 -0.7835 -0.7382 -0.7286 -0.7201 -0.7017 -0.6889 -0.6865 -0.6410 -0.6261 -0.6238 -0.5795 -0.5677 -0.5612 -0.5254 -0.4324 -0.4245 -0.3878 -0.3732 -0.3697 -0.3577 -0.3476 -0.3398 -0.3108 -0.2852 -0.2635 -0.2512 -0.1942 -0.1740 -0.1470 -0.1259 -0.1116 -0.1070 -0.1005 -0.0863 -0.0803 -0.0783 -0.0710 -0.0581 -0.0511 -0.0296 -0.0171 -0.0027 0.0109 0.0196 0.0698 0.0705 0.0863 0.0973 0.1037 0.1258 0.1295 0.1341 0.1412 0.1440 0.1604 0.1704 0.1726 0.1814 0.1858 0.1876 0.1966 0.2059 0.2107 0.2281 0.2570 0.2788 0.2852 0.2888 0.2956 0.3151 0.3226 0.3362 0.3607 0.3735 0.3841 0.3893 0.3944 0.4035 0.4082 0.4267 0.4447 0.4504 0.4633 0.5063 0.5115 0.6146 0.6567 0.6900 0.6958 0.7217 0.7339 0.7357 0.7440 0.7549 0.7703 0.7827 0.7903 0.8003 0.8144 0.8226 0.8254 0.8827 0.9104 0.9260 0.9475 0.9571 0.9655 1.0247 1.0529 1.0656 1.0713 1.0832 1.0844 1.0941 1.1015 1.1222 1.1243 1.1277 1.1415 1.1524 1.1819 1.1956 1.1991 1.2070 1.2184 1.2354 1.2527 1.2605 1.2748 1.2808 1.2934 1.3162 1.3318 1.3384 1.3556 1.3642 1.3715 1.3768 1.3818 1.3989 1.4081 1.4143 1.4328 1.4819 1.5698 1.5882 1.5993 1.6065 1.6147 1.6218 1.6298 1.6480 1.6689 1.6810 1.6836 1.6911 1.7074 1.7154 1.7214 1.7347 1.7395 1.7473 1.7694 1.7730 1.7995 1.8128 1.8217 1.8374 1.8385 1.8475 1.8519 1.8569 1.8625 1.8698 1.8708 1.8867 1.8940 1.9428 1.9495 1.9788 1.9989 2.0041 2.0116 2.0177 2.0201 2.1307 2.1350 2.2225 2.2484 2.2816 2.2880 2.4128 2.6056 2.7331 2.7409 2.8877 3.0884 3.1367 3.1763 3.3581 3.5435 3.7744 3.8385 3.9362 4.0033 4.1549 4.2925 4.4028 4.6745 4.8295 4.9776 5.0106 5.1088 5.1924 5.2893 5.4307 5.6304 5.6994 5.7792 5.8426 5.9471 6.1686 6.1970 6.2715 6.3822 6.7342 6.7445 6.8778 7.0852 7.4058 7.4811 7.6636 7.7108 7.9033 8.1081 8.1771 8.2179 8.3174 8.3357 8.4379 8.5124 8.5371 8.5962 8.7166 8.7494 8.8828 8.9242 9.0222 9.0530 9.1952 9.3096 9.3802 9.4714 9.4973 9.5430 9.6200 9.7364 10.0666 10.2575 10.4519 -23.3740 -20.9850 -20.2387 -14.0194 -12.0304 -9.8620 -8.8660 -8.0494 -7.4302 -6.6259 -6.5573 -5.9576 -5.7077 -5.3414 -5.1107 -4.8752 -4.8616 -4.7110 -4.5198 -4.3278 -3.6767 -3.6569 -3.6044 -3.4817 -3.4765 -3.4486 -2.9932 -2.9496 -2.8613 -2.7746 -2.7419 -2.7343 -2.7051 -2.6712 -2.6451 -2.5841 -2.4595 -2.4519 -2.3693 -2.3028 -2.2845 -2.2733 -2.2503 -2.2107 -2.0990 -1.9781 -1.9444 -1.9429 -1.9186 -1.9082 -1.8813 -1.8791 -1.8343 -1.7861 -1.7667 -1.6974 -1.6957 -1.6799 -1.6747 -1.6633 -1.6102 -1.6009 -1.5984 -1.5412 -1.4980 -1.4936 -1.4383 -1.4305 -1.4118 -1.4011 -1.2531 -1.2006 -1.1870 -1.1785 -1.1674 -1.1385 -1.1330 -1.1312 -1.1248 -1.1189 -1.0236 -1.0162 -0.9635 -0.9410 -0.9260 -0.8971 -0.8570 -0.7947 -0.7835 -0.7411 -0.7284 -0.7165 -0.7036 -0.6934 -0.6845 -0.6412 -0.6290 -0.6193 -0.5780 -0.5731 -0.5617 -0.5257 -0.4328 -0.4239 -0.3845 -0.3724 -0.3694 -0.3563 -0.3481 -0.3386 -0.3103 -0.2848 -0.2699 -0.2560 -0.1928 -0.1814 -0.1416 -0.1240 -0.1128 -0.1055 -0.1033 -0.0928 -0.0803 -0.0745 -0.0683 -0.0581 -0.0458 -0.0279 -0.0135 -0.0021 0.0101 0.0237 0.0673 0.0747 0.0880 0.0998 0.1025 0.1233 0.1301 0.1363 0.1386 0.1480 0.1605 0.1684 0.1740 0.1814 0.1862 0.1878 0.1967 0.2015 0.2092 0.2277 0.2529 0.2780 0.2842 0.2932 0.2976 0.3109 0.3212 0.3381 0.3599 0.3778 0.3818 0.3869 0.3950 0.4049 0.4075 0.4308 0.4393 0.4516 0.4671 0.5054 0.5120 0.6229 0.6632 0.6915 0.6924 0.7181 0.7318 0.7375 0.7420 0.7539 0.7733 0.7832 0.7891 0.7980 0.8100 0.8209 0.8304 0.8738 0.9088 0.9298 0.9516 0.9593 0.9637 1.0243 1.0458 1.0628 1.0749 1.0825 1.0879 1.0931 1.1037 1.1133 1.1233 1.1300 1.1452 1.1543 1.1797 1.1890 1.1968 1.2089 1.2131 1.2399 1.2476 1.2555 1.2741 1.2817 1.3019 1.3147 1.3328 1.3381 1.3501 1.3659 1.3714 1.3792 1.3829 1.3983 1.4084 1.4189 1.4361 1.4772 1.5708 1.5869 1.5998 1.6075 1.6170 1.6215 1.6319 1.6431 1.6703 1.6788 1.6823 1.6930 1.7090 1.7153 1.7238 1.7317 1.7427 1.7483 1.7691 1.7755 1.7992 1.8158 1.8208 1.8351 1.8388 1.8458 1.8512 1.8563 1.8611 1.8670 1.8702 1.8869 1.8946 1.9467 1.9520 1.9768 1.9972 2.0002 2.0120 2.0190 2.0225 2.1321 2.1357 2.2096 2.2499 2.2779 2.2857 2.4310 2.6062 2.7322 2.7453 2.8868 3.0951 3.1428 3.1887 3.3348 3.5423 3.7820 3.8355 3.9263 3.9983 4.1670 4.2907 4.4038 4.6441 4.8390 4.9720 5.0494 5.1123 5.1804 5.2900 5.4219 5.6208 5.6627 5.7889 5.8395 5.9633 6.1659 6.1975 6.2757 6.3784 6.5725 6.7273 6.9103 7.1918 7.4866 7.5575 7.6588 7.8265 7.9144 8.1267 8.1818 8.2213 8.2828 8.4119 8.4468 8.4794 8.5341 8.5826 8.6626 8.7482 8.8291 8.9404 9.0038 9.0334 9.2061 9.2357 9.3235 9.4310 9.4823 9.5511 9.6521 9.7865 9.9135 10.1924 10.4516 -23.3739 -20.9850 -20.2387 -14.0194 -12.0306 -9.8614 -8.8671 -8.0495 -7.4290 -6.6233 -6.5588 -5.9609 -5.7044 -5.3372 -5.1179 -4.8804 -4.8578 -4.7104 -4.5116 -4.3383 -3.6764 -3.6509 -3.6052 -3.4811 -3.4759 -3.4482 -2.9954 -2.9448 -2.8639 -2.7746 -2.7461 -2.7410 -2.7202 -2.6637 -2.6386 -2.5864 -2.4602 -2.4503 -2.3461 -2.2986 -2.2803 -2.2775 -2.2504 -2.2047 -2.1270 -1.9751 -1.9505 -1.9402 -1.9201 -1.8971 -1.8889 -1.8720 -1.8335 -1.7855 -1.7664 -1.6980 -1.6959 -1.6834 -1.6771 -1.6625 -1.6092 -1.6014 -1.5947 -1.5415 -1.4972 -1.4946 -1.4376 -1.4325 -1.4126 -1.4023 -1.2529 -1.1996 -1.1882 -1.1786 -1.1668 -1.1381 -1.1351 -1.1300 -1.1239 -1.1201 -1.0242 -1.0165 -0.9635 -0.9387 -0.9259 -0.8976 -0.8558 -0.7955 -0.7848 -0.7378 -0.7286 -0.7206 -0.7042 -0.6911 -0.6858 -0.6391 -0.6279 -0.6230 -0.5785 -0.5669 -0.5658 -0.5260 -0.4319 -0.4243 -0.3858 -0.3734 -0.3695 -0.3581 -0.3491 -0.3362 -0.3101 -0.2842 -0.2667 -0.2549 -0.1936 -0.1766 -0.1452 -0.1280 -0.1132 -0.1060 -0.1035 -0.0903 -0.0802 -0.0754 -0.0684 -0.0570 -0.0490 -0.0233 -0.0145 -0.0030 0.0106 0.0198 0.0696 0.0751 0.0864 0.0985 0.1040 0.1240 0.1283 0.1348 0.1396 0.1471 0.1598 0.1668 0.1747 0.1822 0.1870 0.1874 0.1970 0.2041 0.2074 0.2297 0.2550 0.2744 0.2876 0.2917 0.2951 0.3117 0.3251 0.3390 0.3599 0.3775 0.3799 0.3911 0.3960 0.4032 0.4080 0.4281 0.4414 0.4519 0.4652 0.5052 0.5117 0.6203 0.6610 0.6885 0.6950 0.7170 0.7323 0.7370 0.7402 0.7525 0.7722 0.7829 0.7912 0.8008 0.8153 0.8206 0.8219 0.8825 0.9127 0.9241 0.9523 0.9566 0.9677 1.0204 1.0522 1.0656 1.0730 1.0833 1.0869 1.0925 1.1026 1.1153 1.1225 1.1298 1.1422 1.1534 1.1788 1.1909 1.1980 1.2051 1.2187 1.2284 1.2487 1.2616 1.2732 1.2834 1.3029 1.3170 1.3298 1.3366 1.3542 1.3651 1.3720 1.3765 1.3814 1.3994 1.4085 1.4196 1.4355 1.4804 1.5705 1.5881 1.6005 1.6057 1.6163 1.6226 1.6301 1.6451 1.6675 1.6811 1.6831 1.6936 1.7097 1.7158 1.7230 1.7309 1.7440 1.7491 1.7673 1.7757 1.7995 1.8150 1.8212 1.8342 1.8363 1.8484 1.8524 1.8555 1.8607 1.8675 1.8702 1.8843 1.8945 1.9455 1.9551 1.9767 1.9968 1.9998 2.0107 2.0185 2.0229 2.1320 2.1345 2.2282 2.2442 2.2759 2.2870 2.4166 2.6064 2.7378 2.7431 2.8908 3.0894 3.1442 3.1653 3.3622 3.5402 3.8008 3.8258 3.9457 3.9909 4.1588 4.2941 4.3817 4.6536 4.7965 4.9897 5.0248 5.1157 5.1927 5.3178 5.3847 5.6320 5.7080 5.7840 5.8508 5.9702 6.1499 6.1754 6.2269 6.3728 6.5469 6.7210 6.8863 7.3937 7.5052 7.5639 7.6384 7.7188 7.8867 8.1145 8.1925 8.2646 8.3740 8.4282 8.4584 8.4547 8.5662 8.5927 8.7182 8.8271 8.8903 8.9268 9.0189 9.0615 9.1933 9.2091 9.3238 9.4301 9.4674 9.5027 9.6068 9.8129 9.9550 10.2090 10.4468 -23.3740 -20.9851 -20.2388 -14.0194 -12.0306 -9.8614 -8.8672 -8.0492 -7.4283 -6.5724 -6.0369 -6.0123 -5.9849 -5.9312 -5.2532 -4.7545 -4.6713 -4.6506 -4.5854 -4.4293 -3.7275 -3.7264 -3.7211 -3.5940 -3.0727 -3.0241 -2.9849 -2.9454 -2.8976 -2.8820 -2.8619 -2.8352 -2.6964 -2.3795 -2.3415 -2.3392 -2.3383 -2.3244 -2.3204 -2.3062 -2.1992 -2.1770 -2.1612 -2.1404 -2.1234 -2.1225 -2.1155 -2.1062 -2.1037 -2.0948 -2.0515 -2.0476 -2.0050 -1.8848 -1.7167 -1.7135 -1.7062 -1.6961 -1.6946 -1.6795 -1.5729 -1.5704 -1.5596 -1.4938 -1.4858 -1.4835 -1.4761 -1.4732 -1.4574 -1.3130 -1.3010 -1.2964 -1.2432 -1.2368 -1.2353 -1.2228 -1.2142 -1.2109 -0.9718 -0.9677 -0.9657 -0.9643 -0.9568 -0.9543 -0.9479 -0.9419 -0.9375 -0.7723 -0.7674 -0.7606 -0.7584 -0.7544 -0.7479 -0.6800 -0.6740 -0.6704 -0.5684 -0.5651 -0.5607 -0.4642 -0.4622 -0.4599 -0.4230 -0.4159 -0.4117 -0.3349 -0.3322 -0.3291 -0.3215 -0.3198 -0.3102 -0.2638 -0.2564 -0.2481 -0.2163 -0.2098 -0.2055 -0.2004 -0.1978 -0.1902 -0.0413 -0.0287 -0.0200 0.0013 0.0026 0.0333 0.0684 0.0697 0.0754 0.0772 0.0835 0.0852 0.0895 0.0933 0.0988 0.1097 0.1144 0.1191 0.1964 0.2036 0.2059 0.2317 0.2389 0.2418 0.2433 0.2484 0.2522 0.2583 0.2654 0.2717 0.2913 0.2987 0.3001 0.3271 0.3285 0.3306 0.3364 0.3414 0.3528 0.4127 0.4261 0.4290 0.4343 0.4540 0.4685 0.4824 0.5054 0.5206 0.5473 0.5526 0.5569 0.5579 0.5666 0.5748 0.5776 0.5936 0.5973 0.6015 0.6216 0.6505 0.6865 0.6933 0.6958 0.7187 0.7226 0.7329 0.7364 0.7407 0.7479 0.7522 0.7561 0.7812 0.7843 0.7876 0.7921 0.8063 0.8130 0.8524 0.9787 0.9882 0.9924 1.0419 1.0548 1.1057 1.1614 1.1738 1.1900 1.1914 1.1939 1.1994 1.2027 1.2045 1.2210 1.2443 1.2471 1.2523 1.3330 1.3354 1.3456 1.3462 1.3497 1.3522 1.3706 1.3741 1.3873 1.4184 1.4222 1.4288 1.4354 1.4367 1.4403 1.4427 1.4459 1.4602 1.4895 1.4985 1.5438 1.5584 1.5636 1.5733 1.6052 1.6071 1.6197 1.6361 1.6383 1.6434 1.6869 1.6881 1.6887 1.6938 1.7092 1.7161 1.7217 1.7238 1.7247 1.7297 1.7330 1.8429 1.8457 1.8484 1.8655 1.8684 1.8700 1.8711 1.8742 1.8756 1.9096 1.9117 1.9206 1.9542 1.9928 1.9952 1.9975 2.0009 2.0037 2.0468 2.7056 2.7431 2.7883 2.9156 2.9509 3.1758 3.2420 3.2453 3.2516 3.2536 3.2558 3.2684 3.7139 3.7318 3.7457 3.7509 3.7530 3.7671 4.1277 4.2012 4.3251 4.7166 4.8536 4.9191 4.9262 4.9340 4.9650 4.9735 4.9889 5.1272 5.3540 6.3367 6.5065 6.6826 6.7629 6.7867 6.7934 6.8258 6.8970 6.9572 7.1599 7.2666 7.2690 7.3042 7.3966 7.4972 7.8286 8.1532 8.3514 8.5166 8.6001 8.6621 8.7255 8.7413 8.7796 8.8374 8.9704 9.0238 9.1453 9.2100 9.2701 9.4007 9.4657 9.5146 9.5243 9.6291 9.6972 9.7747 9.8275 9.8781 9.9676 10.0474</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99998 0.99958 0.99952 0.99798 0.99581 0.97157 0.95784 0.92632 0.84815 0.73518 0.48192 0.45320 0.43699 0.36196 0.30218 0.24966 0.16422 0.13743 0.02861 0.01615 0.01516 0.01201 0.00710 0.00502 0.00092 0.00025 0.00005 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 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 0.99991 0.99969 0.99883 0.98562 0.88436 0.73501 0.69448 0.56150 0.26912 0.15986 0.10111 0.02858 0.01664 0.00630 0.00020 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99987 0.99970 0.99838 0.99214 0.87160 0.76871 0.71459 0.52600 0.24499 0.16128 0.08276 0.03891 0.01136 0.00551 0.00021 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99988 0.99964 0.99877 0.98980 0.89706 0.73422 0.70166 0.51354 0.23498 0.15560 0.08799 0.04243 0.00962 0.00490 0.00029 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998 0.99978 0.99698 0.99589 0.99187 0.63653 0.61525 0.60522 0.50939 0.24255 0.15202 0.09824 0.08267 0.07615 0.04792 0.03418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="189"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.005657 0.002106 0.186916 0.001554 -0.015402 0.180555 0.015100 -0.007663 0.206950 -0.000359 -0.005555 0.175129 0.000916 -0.003866 0.164346 -0.009466 -0.002729 0.185391 -0.010151 0.006335 0.209937 0.006904 0.015183 0.188417 0.008318 0.003695 0.223195 0.009605 -0.003328 0.196372 -0.006421 0.008323 0.179816 0.000185 0.017612 0.187733 0.036338 -0.038230 -0.121835 0.004108 -0.032794 -0.184883 -0.031668 -0.065750 -0.173655 -0.003402 -0.003185 -0.191767 0.008733 -0.002311 -0.221540 0.002208 -0.014118 -0.184600 -0.001883 -0.008992 -0.186809 0.035562 -0.002469 -0.187541 0.021456 0.039453 -0.128287 -0.028829 0.030252 -0.201970 -0.050093 0.016332 -0.118817 -0.007785 0.005970 -0.189250 0.008267 -0.007585 0.011571 0.000913 -0.007427 0.002050 -0.001918 -0.003770 0.002810 -0.003445 -0.006033 -0.004513 0.003038 -0.001390 0.003762 -0.004932 0.005519 0.000918 -0.000981 -0.000853 0.004573 0.006376 0.005767 0.011390 0.009531 -0.003148 0.008583 -0.008049 0.005393 0.002602 -0.001232 0.003494 -0.001030 -0.008726 -0.001796 0.001049 0.003820 -0.008385 0.006765 -0.001071 -0.005423 -0.016158 0.003525 0.003990 -0.019579 -0.012863 -0.003497 0.014430 0.003065 0.004657 -0.023093 -0.002334 0.002520 -0.001960 0.002031 0.002418 -0.015297 0.014569 0.004266 0.010784 -0.002892 -0.002338 -0.042093 0.000464 0.024364 0.016663 -0.012696 0.000800 -0.007493 0.006474 -0.000856 -0.006648 0.011848 0.014687 -0.066848 -0.002086 0.002629 -0.019034 0.000728 0.003303 -0.003172 0.002793 0.002938 -0.013024 -0.001919 0.002290 -0.003564 0.000818 0.004818 -0.001895 -0.004820 0.005137 -0.016928 -0.000694 0.004518 -0.020356 -0.033794 0.044514 -0.138955 0.025906 -0.001176 -0.031597 -0.007266 0.004759 -0.017735 0.001085 0.002887 -0.006564 0.033883 -0.003621 0.092580 -0.018867 -0.027768 0.059375 -0.003825 -0.009473 0.033832 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-338.40974002</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-338.34486710</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-338.37730356</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.6943</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3624795E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.61789515514497</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155144968</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447379"
                        xFract="0.16666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894758"
                        xFract="0.33333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342137"
                        xFract="0.66666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789515"
                        xFract="0.83333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="-0.0000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894758"
                        xFract="0.16666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342137"
                        xFract="0.33333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.61789515"
                        xFract="0.66666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.77236894"
                        xFract="0.83333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631586"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631586"
                        xFract="0.0000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078965"
                        xFract="0.33333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526344"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526344"
                        xFract="0.5000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973722"
                        xFract="0.83333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078965"
                        xFract="0.16666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078965"
                        xFract="-0.0000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526344"
                        xFract="0.33333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973722"
                        xFract="0.66666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973722"
                        xFract="0.5000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.05421101"
                        xFract="0.83333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.72103925"
                        xFract="0.00084664"
                        y3="1.2362391"
                        yFract="0.16564207"
                        z3="4.03480215"
                        zFract="0.20174011"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.17216726"
                        xFract="0.33355667"
                        y3="7.44368035"
                        yFract="0.99736903"
                        z3="4.07045263"
                        zFract="0.20352263"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87197654"
                        xFract="0.16707303"
                        y3="2.48057153"
                        yFract="0.33236855"
                        z3="4.03389527"
                        zFract="0.20169476"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.0246561"
                        xFract="0.49988962"
                        y3="1.24129119"
                        yFract="0.16631899"
                        z3="4.02797135"
                        zFract="0.20139857"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49035483"
                        xFract="0.83391162"
                        y3="7.45438627"
                        yFract="0.9988035"
                        z3="4.03397492"
                        zFract="0.20169875"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18347477"
                        xFract="0.66730067"
                        y3="2.48159162"
                        yFract="0.33250523"
                        z3="4.03086452"
                        zFract="0.20154323"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="11.48715922"
                        xFract="0.9996909"
                        y3="4.97432498"
                        yFract="0.66650332"
                        z3="4.03370428"
                        zFract="0.20168521"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.0261823"
                        xFract="0.3334464"
                        y3="3.72837131"
                        yFract="0.49955961"
                        z3="4.02829963"
                        zFract="0.20141498"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.04030718"
                        xFract="0.16853045"
                        y3="6.21447612"
                        yFract="0.83266956"
                        z3="4.06015729"
                        zFract="0.20300786"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17443326"
                        xFract="0.49880196"
                        y3="4.98104944"
                        yFract="0.66740432"
                        z3="4.05664156"
                        zFract="0.20283208"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33303461"
                        xFract="0.83347668"
                        y3="3.7242903"
                        yFract="0.4990128"
                        z3="4.02922625"
                        zFract="0.20146131"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33192719"
                        xFract="0.6663063"
                        y3="6.21766286"
                        yFract="0.83309654"
                        z3="4.02898273"
                        zFract="0.20144914"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.5976564"
                        xFract="0.9971442"
                        y3="0.00757297"
                        yFract="0.00101469"
                        z3="6.02017851"
                        zFract="0.30100893"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15097814"
                        xFract="0.16575853"
                        y3="1.25138673"
                        yFract="0.16767168"
                        z3="6.03227467"
                        zFract="0.30161373"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30528642"
                        xFract="0.33395688"
                        y3="2.47212333"
                        yFract="0.33123658"
                        z3="6.03035259"
                        zFract="0.30151763"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.63600037"
                        xFract="0.50225556"
                        y3="7.46100736"
                        yFract="0.99969065"
                        z3="6.02190959"
                        zFract="0.30109548"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45893349"
                        xFract="0.66682844"
                        y3="1.23369804"
                        yFract="0.16530159"
                        z3="6.03511782"
                        zFract="0.30175589"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.61674132"
                        xFract="0.83354246"
                        y3="2.48265199"
                        yFract="0.3326473"
                        z3="6.03412833"
                        zFract="0.30170642"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.15167185"
                        xFract="0.00047183"
                        y3="3.71976211"
                        yFract="0.49840608"
                        z3="6.03478296"
                        zFract="0.30173915"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.28047865"
                        xFract="0.16492603"
                        y3="4.95221628"
                        yFract="0.663541"
                        z3="6.01095575"
                        zFract="0.30054779"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.47254915"
                        xFract="0.33487818"
                        y3="6.21218055"
                        yFract="0.83236197"
                        z3="6.17309943"
                        zFract="0.30865497"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46109862"
                        xFract="0.50222649"
                        y3="3.69440093"
                        yFract="0.49500797"
                        z3="6.01013145"
                        zFract="0.30050657"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64363583"
                        xFract="0.6705591"
                        y3="4.96202725"
                        yFract="0.66485556"
                        z3="6.00928205"
                        zFract="0.3004641"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.76616278"
                        xFract="0.83296744"
                        y3="6.21414224"
                        yFract="0.83262482"
                        z3="6.04365555"
                        zFract="0.30218278"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.55236109"
                        xFract="0.56741148"
                        y3="6.34358147"
                        yFract="0.84996821"
                        z3="8.11935882"
                        zFract="0.40596794"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.6338179"
                        xFract="0.18714269"
                        y3="5.23259798"
                        yFract="0.70110898"
                        z3="9.82117918"
                        zFract="0.49105896"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.1585208"
                        xFract="0.29948631"
                        y3="4.46449805"
                        yFract="0.59819227"
                        z3="11.35857518"
                        zFract="0.56792876"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.08075072"
                        xFract="0.53632279"
                        y3="2.52667609"
                        yFract="0.33854604"
                        z3="10.07701819"
                        zFract="0.50385091"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.61942366"
                        xFract="0.43117478"
                        y3="3.29713988"
                        yFract="0.44177947"
                        z3="8.54297793"
                        zFract="0.4271489"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.61407046"
                        xFract="0.25770278"
                        y3="2.41311908"
                        yFract="0.32333068"
                        z3="10.72424617"
                        zFract="0.53621231"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.9384562"
                        xFract="0.35188197"
                        y3="1.56919355"
                        yFract="0.2102542"
                        z3="9.18865091"
                        zFract="0.45943255"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.19426513"
                        xFract="0.15759792"
                        y3="3.18022326"
                        yFract="0.42611397"
                        z3="9.16676754"
                        zFract="0.45833838"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.03285471"
                        xFract="0.43397368"
                        y3="5.70349614"
                        yFract="0.76420401"
                        z3="9.06575548"
                        zFract="0.45328777"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.35470433"
                        xFract="0.31711192"
                        y3="4.54120698"
                        yFract="0.6084704"
                        z3="10.2809439"
                        zFract="0.51404719"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.33103067"
                        xFract="0.40548948"
                        y3="3.18102369"
                        yFract="0.42622122"
                        z3="9.60545395"
                        zFract="0.4802727"/>
                  <atom elementType="C"
                        id="a60"
                        x3="3.93913912"
                        xFract="0.2860831"
                        y3="2.55253179"
                        yFract="0.34201041"
                        z3="9.68108689"
                        zFract="0.48405434"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.21698228"
                        xFract="0.32648815"
                        y3="5.89476055"
                        yFract="0.78983128"
                        z3="8.14105913"
                        zFract="0.40705296"/>
                  <atom elementType="O"
                        id="a62"
                        x3="6.69755809"
                        xFract="0.43303885"
                        y3="5.13669916"
                        yFract="0.68825963"
                        z3="10.21956423"
                        zFract="0.51097821"/>
                  <atom elementType="O"
                        id="a63"
                        x3="8.31731535"
                        xFract="0.56122401"
                        y3="6.02882832"
                        yFract="0.80779485"
                        z3="9.04908524"
                        zFract="0.45245426"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 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 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" 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 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O3">
                  <atomArray count="4 8 48 3" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2913.3242000000027</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
