<?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">2022-09-17T06:04:21.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.213898001</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ir"
                        id="a1"
                        x3="1.368983"
                        xFract="0.1250"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="4.106949"
                        xFract="0.3750"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="6.844915"
                        xFract="0.6250"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="9.582881"
                        xFract="0.8750"
                        y3="1.36898303"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="1.368983"
                        xFract="0.1250"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="4.106949"
                        xFract="0.3750"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="6.844915"
                        xFract="0.6250"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="9.582881"
                        xFract="0.8750"
                        y3="4.106949"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="1.368983"
                        xFract="0.1250"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="4.106949"
                        xFract="0.3750"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="6.844915"
                        xFract="0.6250"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.582881"
                        xFract="0.8750"
                        y3="6.84491497"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="2.737966"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="5.475932"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="8.213898"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="2.737966"
                        xFract="0.2500"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="5.475932"
                        xFract="0.5000"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="8.213898"
                        xFract="0.7500"
                        y3="2.73796597"
                        yFract="0.33333333"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="2.737966"
                        xFract="0.2500"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="5.475932"
                        xFract="0.5000"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="8.213898"
                        xFract="0.7500"
                        y3="5.47593203"
                        yFract="0.66666667"
                        z3="1.9360344"
                        zFract="0.09680172"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.37106856"
                        xFract="0.12519043"
                        y3="1.37888521"
                        yFract="0.16787221"
                        z3="3.856878"
                        zFract="0.1928439"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.12814798"
                        xFract="0.37693565"
                        y3="1.36520077"
                        yFract="0.1662062"
                        z3="3.8584778"
                        zFract="0.19292389"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.84263033"
                        xFract="0.62479139"
                        y3="1.36766979"
                        yFract="0.16650679"
                        z3="3.8769244"
                        zFract="0.19384622"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.56828753"
                        xFract="0.87366749"
                        y3="1.37896472"
                        yFract="0.16788189"
                        z3="3.8649028"
                        zFract="0.19324514"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.36394777"
                        xFract="0.12454024"
                        y3="4.13959629"
                        yFract="0.50397464"
                        z3="3.907758"
                        zFract="0.1953879"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.09023536"
                        xFract="0.3734739"
                        y3="4.11683196"
                        yFract="0.5012032"
                        z3="3.8886312"
                        zFract="0.19443156"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.84612036"
                        xFract="0.62511006"
                        y3="4.10790107"
                        yFract="0.50011591"
                        z3="3.8711764"
                        zFract="0.19355882"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.5952853"
                        xFract="0.87613262"
                        y3="4.12682121"
                        yFract="0.50241934"
                        z3="3.8984992"
                        zFract="0.19492496"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.36107794"
                        xFract="0.1242782"
                        y3="6.84005645"
                        yFract="0.83274183"
                        z3="3.9077706"
                        zFract="0.19538853"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.07952455"
                        xFract="0.37249591"
                        y3="6.82626754"
                        yFract="0.8310631"
                        z3="3.90331"
                        zFract="0.1951655"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.8431661"
                        xFract="0.62484031"
                        y3="6.84622115"
                        yFract="0.83349235"
                        z3="3.8781982"
                        zFract="0.19390991"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59464867"
                        xFract="0.87607449"
                        y3="6.83889673"
                        yFract="0.83260064"
                        z3="3.8902138"
                        zFract="0.19451069"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="10.94692022"
                        xFract="0.99954859"
                        y3="0.06256896"
                        yFract="0.00761745"
                        z3="5.6956214"
                        zFract="0.28478107"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.73480442"
                        xFract="0.24971132"
                        y3="0.03410575"
                        yFract="0.0041522"
                        z3="5.7035386"
                        zFract="0.28517693"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.4734191"
                        xFract="0.49977055"
                        y3="0.00771121"
                        yFract="0.0009388"
                        z3="5.7075364"
                        zFract="0.28537682"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.21516699"
                        xFract="0.75011587"
                        y3="0.00422778"
                        yFract="0.00051471"
                        z3="5.7102476"
                        zFract="0.28551238"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="0.00869414"
                        xFract="0.00079385"
                        y3="2.72490555"
                        yFract="0.33174329"
                        z3="5.7154936"
                        zFract="0.28577468"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.73915603"
                        xFract="0.25010866"
                        y3="2.70558326"
                        yFract="0.3293909"
                        z3="5.6971478"
                        zFract="0.28485739"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.47503044"
                        xFract="0.49991768"
                        y3="2.73953721"
                        yFract="0.33352462"
                        z3="5.7055834"
                        zFract="0.28527917"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.20649158"
                        xFract="0.74932373"
                        y3="2.73370904"
                        yFract="0.33281507"
                        z3="5.7066594"
                        zFract="0.28533297"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.89304756"
                        xFract="0.99462955"
                        y3="5.45120039"
                        yFract="0.66365572"
                        z3="5.8163246"
                        zFract="0.29081623"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.78585445"
                        xFract="0.25437263"
                        y3="5.49216483"
                        yFract="0.66864293"
                        z3="5.7819274"
                        zFract="0.28909637"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.4899252"
                        xFract="0.5012777"
                        y3="5.47382188"
                        yFract="0.66640977"
                        z3="5.710907"
                        zFract="0.28554535"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.18865242"
                        xFract="0.74769486"
                        y3="5.47606863"
                        yFract="0.6666833"
                        z3="5.7137828"
                        zFract="0.28568914"/>
                  <atom elementType="H"
                        id="a49"
                        x3="10.33633288"
                        xFract="0.94379668"
                        y3="6.64535964"
                        yFract="0.80903849"
                        z3="8.147094"
                        zFract="0.4073547"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.34955724"
                        xFract="0.12322626"
                        y3="6.55735133"
                        yFract="0.79832393"
                        z3="9.3945544"
                        zFract="0.46972772"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.91026519"
                        xFract="0.17442375"
                        y3="4.29164548"
                        yFract="0.52248585"
                        z3="7.671777"
                        zFract="0.38358885"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.30106813"
                        xFract="0.3014161"
                        y3="5.65205583"
                        yFract="0.68810884"
                        z3="9.8186388"
                        zFract="0.49093194"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.33719497"
                        xFract="0.39602345"
                        y3="5.42144834"
                        yFract="0.66003356"
                        z3="8.38398"
                        zFract="0.419199"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.5788925"
                        xFract="0.32678387"
                        y3="2.99158872"
                        yFract="0.3642106"
                        z3="8.309945"
                        zFract="0.41549725"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.81108185"
                        xFract="0.25667611"
                        y3="3.22051531"
                        yFract="0.39208124"
                        z3="9.8986568"
                        zFract="0.49493284"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.80633638"
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                        y3="3.64201905"
                        yFract="0.44339716"
                        z3="9.2546592"
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                  <atom elementType="H"
                        id="a57"
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                        y3="2.21484244"
                        yFract="0.26964572"
                        z3="10.0701998"
                        zFract="0.50350999"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.08596953"
                        xFract="0.46439305"
                        y3="3.80166741"
                        yFract="0.46283353"
                        z3="10.882582"
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                  <atom elementType="C"
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                        z3="8.4638414"
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                  <atom elementType="C"
                        id="a60"
                        x3="3.45227121"
                        xFract="0.31522225"
                        y3="5.03553025"
                        yFract="0.61305001"
                        z3="8.9159868"
                        zFract="0.44579934"/>
                  <atom elementType="C"
                        id="a61"
                        x3="3.64100457"
                        xFract="0.33245524"
                        y3="3.56286615"
                        yFract="0.4337607"
                        z3="9.2585114"
                        zFract="0.46292557"/>
                  <atom elementType="C"
                        id="a62"
                        x3="4.99328565"
                        xFract="0.45593021"
                        y3="3.29281174"
                        yFract="0.40088296"
                        z3="9.9098164"
                        zFract="0.49549082"/>
                  <atom elementType="N"
                        id="a63"
                        x3="0.13634589"
                        xFract="0.01244956"
                        y3="6.08166076"
                        yFract="0.74041104"
                        z3="7.7481214"
                        zFract="0.38740607"/>
                  <atom elementType="N"
                        id="a64"
                        x3="2.2725615"
                        xFract="0.20750454"
                        y3="5.20978744"
                        yFract="0.63426493"
                        z3="8.0209576"
                        zFract="0.40104788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
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                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ir48N2">
                  <atomArray count="4 10 48 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9302.4722</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">468.0000</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 Ir 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ir H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">192.220 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 2</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>
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0.004984 0.010999 -0.017717 -0.008000 1.051110 -0.010368 0.002869 1.022416 -0.021406 0.003277 1.056079 0.020718 0.023326 1.001067 0.001184 -0.024148 1.068028 0.068832 -0.050943 1.020641 -0.009029 -0.062406 0.990719 -0.068307 -0.070576 1.039627 0.005383 0.024481 1.051193 0.044033 0.056786 1.043060 0.004316 0.058343 0.986647 -0.043813 0.053723 1.048829 0.005788 0.034252 -0.995215 -0.024787 -0.031681 -1.012002 0.005963 -0.133585 -1.035451 0.056324 -0.072058 -1.031808 0.059146 0.068304 -0.940766 -0.051639 -0.003170 -0.980506 -0.016208 0.094643 -1.049606 -0.013705 0.034895 -1.072047 -0.025640 -0.008737 -1.048648 0.017286 -0.019355 -1.080698 0.012487 0.051507 -1.059316 -0.013180 -0.009028 -1.062979 0.000395 0.003829 -0.002616 0.000643 0.001087 -0.001268 0.001368 0.001259 -0.001231 0.000502 -0.001942 0.002252 0.000998 0.001076 -0.000690 0.001191 0.000830 0.000177 -0.000089 0.000267 -0.001962 -0.000341 -0.002985 -0.000380 0.000940 -0.002113 0.000122 0.000675 -0.001949 -0.001039 0.001802 0.000283 -0.001074 0.001595 0.005024 0.000440 -0.000855 0.000723 0.001685 0.000449 0.000204 0.000848 -0.001282 -0.000728 0.002063 0.001735 -0.000212 -0.000589 -0.004693 -0.000185 0.001133 -0.001463 0.001102 -0.000572 -0.000037 0.001023 -0.000714 0.000610 0.000998 -0.000467 0.001730 -0.001461 -0.000685 -0.000808 -0.000954 0.002732 -0.001509 0.001977 -0.000087 -0.003264 0.000379 0.000214 0.005193 -0.009958 -0.001878 -0.000947 -0.001377 0.006222 -0.000075 -0.003122 0.003183 -0.000409 0.002732 -0.000229 0.000582 -0.001110 0.000078 0.000627 0.003118 0.005214 0.001984 -0.002327 0.001405 0.002344 0.002276 -0.004300 0.002565 0.002778 -0.001233 0.004463 0.001934 0.001398 0.000860 -0.006204 -0.017958 -0.003606 0.001948 -0.009375 -0.003607 -0.005816 -0.010035 0.003688 -0.006233 0.001247 0.000215 0.001840 0.011731 0.000174 -0.000733 0.005866</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">-487.99240194</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-487.94859004</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-487.97049599</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.2930</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2586284E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.213898001</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ir"
                        id="a1"
                        x3="1.36898"
                        xFract="0.12499973"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="4.10695"
                        xFract="0.37500009"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="6.84492"
                        xFract="0.62500046"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="9.58288"
                        xFract="0.87499991"
                        y3="1.36898"
                        yFract="0.1666663"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="1.36898"
                        xFract="0.12499973"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="4.10695"
                        xFract="0.37500009"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="6.84492"
                        xFract="0.62500046"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="9.58288"
                        xFract="0.87499991"
                        y3="4.10695"
                        yFract="0.50000012"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="1.36898"
                        xFract="0.12499973"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="4.10695"
                        xFract="0.37500009"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="6.84492"
                        xFract="0.62500046"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.58288"
                        xFract="0.87499991"
                        y3="6.84492"
                        yFract="0.83333394"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="2.73797"
                        yFract="0.33333382"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="2.73797"
                        xFract="0.25000037"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="5.47593"
                        xFract="0.49999982"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="8.2139"
                        xFract="0.75000018"
                        y3="5.47593"
                        yFract="0.66666642"
                        z3="1.93603"
                        zFract="0.0968015"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.37044"
                        xFract="0.12513304"
                        y3="1.37333"
                        yFract="0.16719589"
                        z3="3.85649"
                        zFract="0.1928245"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.12834"
                        xFract="0.37695318"
                        y3="1.36134"
                        yFract="0.16573617"
                        z3="3.85841"
                        zFract="0.1929205"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.84445"
                        xFract="0.62495754"
                        y3="1.36756"
                        yFract="0.16649342"
                        z3="3.87761"
                        zFract="0.1938805"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.56948"
                        xFract="0.87377637"
                        y3="1.37741"
                        yFract="0.16769261"
                        z3="3.86665"
                        zFract="0.1933325"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.36582"
                        xFract="0.12471119"
                        y3="4.13553"
                        yFract="0.50347959"
                        z3="3.90759"
                        zFract="0.1953795"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.09276"
                        xFract="0.37370442"
                        y3="4.11344"
                        yFract="0.50079025"
                        z3="3.88769"
                        zFract="0.1943845"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.84772"
                        xFract="0.62525612"
                        y3="4.1086"
                        yFract="0.500201"
                        z3="3.87186"
                        zFract="0.193593"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.5983"
                        xFract="0.87640789"
                        y3="4.12623"
                        yFract="0.50234736"
                        z3="3.90229"
                        zFract="0.1951145"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.36235"
                        xFract="0.12439435"
                        y3="6.83494"
                        yFract="0.83211893"
                        z3="3.90325"
                        zFract="0.1951625"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.07917"
                        xFract="0.37246354"
                        y3="6.82376"
                        yFract="0.83075782"
                        z3="3.90264"
                        zFract="0.195132"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.84595"
                        xFract="0.6250945"
                        y3="6.84576"
                        yFract="0.83343621"
                        z3="3.8749"
                        zFract="0.193745"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59814"
                        xFract="0.87639328"
                        y3="6.83437"
                        yFract="0.83204953"
                        z3="3.89349"
                        zFract="0.1946745"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="10.95011"
                        xFract="0.99983984"
                        y3="0.05229"
                        yFract="0.00636604"
                        z3="5.69604"
                        zFract="0.284802"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.73359"
                        xFract="0.24960043"
                        y3="0.03031"
                        yFract="0.00369009"
                        z3="5.70531"
                        zFract="0.2852655"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.47567"
                        xFract="0.49997608"
                        y3="0.00358"
                        yFract="0.00043585"
                        z3="5.70679"
                        zFract="0.2853395"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.21609"
                        xFract="0.75020015"
                        y3="0.00339"
                        yFract="0.00041272"
                        z3="5.71116"
                        zFract="0.285558"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="0.01074"
                        xFract="0.00098065"
                        y3="2.72029"
                        yFract="0.33118137"
                        z3="5.71341"
                        zFract="0.2856705"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.74023"
                        xFract="0.25020672"
                        y3="2.69885"
                        yFract="0.32857116"
                        z3="5.69315"
                        zFract="0.2846575"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.47693"
                        xFract="0.50009113"
                        y3="2.73696"
                        yFract="0.33321086"
                        z3="5.70541"
                        zFract="0.2852705"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.20779"
                        xFract="0.74944229"
                        y3="2.73295"
                        yFract="0.33272266"
                        z3="5.70814"
                        zFract="0.285407"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.90322"
                        xFract="0.99555838"
                        y3="5.45741"
                        yFract="0.66441171"
                        z3="5.82078"
                        zFract="0.291039"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.7897"
                        xFract="0.25472376"
                        y3="5.49271"
                        yFract="0.6687093"
                        z3="5.77874"
                        zFract="0.288937"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.49188"
                        xFract="0.50145619"
                        y3="5.47474"
                        yFract="0.66652155"
                        z3="5.70978"
                        zFract="0.285489"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.19064"
                        xFract="0.74787634"
                        y3="5.47634"
                        yFract="0.66671634"
                        z3="5.71443"
                        zFract="0.2857215"/>
                  <atom elementType="H"
                        id="a49"
                        x3="10.35806"
                        xFract="0.94578055"
                        y3="6.45414"
                        yFract="0.78575848"
                        z3="8.23182"
                        zFract="0.411591"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.34661"
                        xFract="0.12295715"
                        y3="6.28049"
                        yFract="0.76461748"
                        z3="9.48721"
                        zFract="0.4743605"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.00965"
                        xFract="0.18349844"
                        y3="4.17661"
                        yFract="0.50848087"
                        z3="7.6203"
                        zFract="0.381015"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.3897"
                        xFract="0.30950896"
                        y3="5.57722"
                        yFract="0.67899796"
                        z3="9.77817"
                        zFract="0.4889085"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.39607"
                        xFract="0.40139925"
                        y3="5.33071"
                        yFract="0.64898663"
                        z3="8.32856"
                        zFract="0.416428"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.73011"
                        xFract="0.34059134"
                        y3="2.88897"
                        yFract="0.3517173"
                        z3="8.32718"
                        zFract="0.416359"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.92571"
                        xFract="0.26714265"
                        y3="3.12898"
                        yFract="0.38093728"
                        z3="9.89535"
                        zFract="0.4947675"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.91936"
                        xFract="0.54048882"
                        y3="3.59275"
                        yFract="0.43739891"
                        z3="9.27066"
                        zFract="0.463533"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.25905"
                        xFract="0.4801968"
                        y3="2.23891"
                        yFract="0.27257582"
                        z3="10.21427"
                        zFract="0.5107135"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.17838"
                        xFract="0.47283093"
                        y3="3.89559"
                        yFract="0.47426812"
                        z3="10.86706"
                        zFract="0.543353"/>
                  <atom elementType="C"
                        id="a59"
                        x3="1.24612"
                        xFract="0.11378154"
                        y3="5.81438"
                        yFract="0.70787098"
                        z3="8.50306"
                        zFract="0.425153"/>
                  <atom elementType="C"
                        id="a60"
                        x3="3.52677"
                        xFract="0.32202463"
                        y3="4.94465"
                        yFract="0.6019858"
                        z3="8.88581"
                        zFract="0.4442905"/>
                  <atom elementType="C"
                        id="a61"
                        x3="3.75414"
                        xFract="0.34278548"
                        y3="3.4867"
                        yFract="0.42448786"
                        z3="9.26087"
                        zFract="0.4630435"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.10389"
                        xFract="0.46602934"
                        y3="3.29359"
                        yFract="0.40097771"
                        z3="9.94706"
                        zFract="0.497353"/>
                  <atom elementType="N"
                        id="a63"
                        x3="0.17044"
                        xFract="0.01556265"
                        y3="5.9426"
                        yFract="0.7234811"
                        z3="7.78775"
                        zFract="0.3893875"/>
                  <atom elementType="N"
                        id="a64"
                        x3="2.33048"
                        xFract="0.212793"
                        y3="5.0987"
                        yFract="0.6207406"
                        z3="8.01092"
                        zFract="0.400546"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Ir48N2">
                  <atomArray count="4 10 48 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9302.4722</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
