<?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">2022-09-03T03:38:30.000</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="1.37024553"
                        xFract="0.12511528"
                        y3="1.37528752"
                        yFract="0.16743421"
                        z3="3.8814164"
                        zFract="0.19407082"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="4.11134727"
                        xFract="0.3754016"
                        y3="1.37334526"
                        yFract="0.16719775"
                        z3="3.8683662"
                        zFract="0.19341831"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="6.8582087"
                        xFract="0.62621383"
                        y3="1.36585739"
                        yFract="0.16628614"
                        z3="3.8602456"
                        zFract="0.19301228"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="9.58964969"
                        xFract="0.87561804"
                        y3="1.36754675"
                        yFract="0.16649181"
                        z3="3.873641"
                        zFract="0.19368205"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="1.38486309"
                        xFract="0.12644999"
                        y3="4.10678144"
                        yFract="0.4999796"
                        z3="3.913776"
                        zFract="0.1956888"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="4.10280865"
                        xFract="0.37462195"
                        y3="4.10614839"
                        yFract="0.49990253"
                        z3="3.8977752"
                        zFract="0.19488876"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="6.84404028"
                        xFract="0.62492013"
                        y3="4.10547132"
                        yFract="0.4998201"
                        z3="3.8623122"
                        zFract="0.19311561"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="9.59910235"
                        xFract="0.87648115"
                        y3="4.10458742"
                        yFract="0.49971249"
                        z3="3.8761964"
                        zFract="0.19380982"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="1.38829486"
                        xFract="0.12676334"
                        y3="6.81722272"
                        yFract="0.82996194"
                        z3="3.903645"
                        zFract="0.19518225"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="4.11215869"
                        xFract="0.37547569"
                        y3="6.83204035"
                        yFract="0.83176591"
                        z3="3.8800472"
                        zFract="0.19400236"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="6.85501788"
                        xFract="0.62592248"
                        y3="6.84948207"
                        yFract="0.83388935"
                        z3="3.8595548"
                        zFract="0.19297774"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.59384645"
                        xFract="0.87600124"
                        y3="6.84416874"
                        yFract="0.83324248"
                        z3="3.872209"
                        zFract="0.19361045"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00229891"
                        xFract="0.00020991"
                        y3="8.2120438"
                        yFract="0.99977426"
                        z3="5.7124892"
                        zFract="0.28562446"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.75555305"
                        xFract="0.25160585"
                        y3="0.00495561"
                        yFract="0.00060332"
                        z3="5.7143818"
                        zFract="0.28571909"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="5.49155922"
                        xFract="0.5014269"
                        y3="0.00773683"
                        yFract="0.00094192"
                        z3="5.698519"
                        zFract="0.28492595"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="8.21774966"
                        xFract="0.75035169"
                        y3="0.00105401"
                        yFract="0.00012832"
                        z3="5.6968128"
                        zFract="0.28484064"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="10.94809404"
                        xFract="0.99965577"
                        y3="2.7285374"
                        yFract="0.33218545"
                        z3="5.7190898"
                        zFract="0.28595449"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="2.75131567"
                        xFract="0.25121894"
                        y3="2.69346751"
                        yFract="0.32791587"
                        z3="5.7231224"
                        zFract="0.28615612"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="5.4943181"
                        xFract="0.50167881"
                        y3="2.72809886"
                        yFract="0.33213206"
                        z3="5.7048976"
                        zFract="0.28524488"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="8.21554943"
                        xFract="0.75015079"
                        y3="2.73789566"
                        yFract="0.33332477"
                        z3="5.7003634"
                        zFract="0.28501817"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="10.94008516"
                        xFract="0.99892449"
                        y3="5.47682743"
                        yFract="0.66677568"
                        z3="5.7236698"
                        zFract="0.28618349"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="2.7559529"
                        xFract="0.25164236"
                        y3="5.50499296"
                        yFract="0.67020469"
                        z3="5.7677988"
                        zFract="0.28838994"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="5.51163201"
                        xFract="0.50325972"
                        y3="5.47788357"
                        yFract="0.66690426"
                        z3="5.6881182"
                        zFract="0.28440591"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="8.22397459"
                        xFract="0.75092008"
                        y3="5.46636703"
                        yFract="0.66550218"
                        z3="5.698878"
                        zFract="0.2849439"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.34413954"
                        xFract="0.39665755"
                        y3="2.88302834"
                        yFract="0.35099393"
                        z3="8.9584468"
                        zFract="0.44792234"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.15655059"
                        xFract="0.56214637"
                        y3="4.03078029"
                        yFract="0.49072685"
                        z3="9.6150918"
                        zFract="0.48075459"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.68317615"
                        xFract="0.7015405"
                        y3="5.88695861"
                        yFract="0.71670705"
                        z3="9.9424692"
                        zFract="0.49712346"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.47924817"
                        xFract="0.68292011"
                        y3="7.30698624"
                        yFract="0.88958814"
                        z3="8.8772834"
                        zFract="0.44386417"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.74494247"
                        xFract="0.7071803"
                        y3="5.71215881"
                        yFract="0.69542607"
                        z3="8.1536678"
                        zFract="0.40768339"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.36008034"
                        xFract="0.48942174"
                        y3="6.26411731"
                        yFract="0.76262419"
                        z3="7.9341268"
                        zFract="0.39670634"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.30747579"
                        xFract="0.48461849"
                        y3="6.49415327"
                        yFract="0.79062989"
                        z3="11.0088728"
                        zFract="0.55044364"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.92215218"
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                        y3="6.71726853"
                        yFract="0.81779303"
                        z3="9.8954868"
                        zFract="0.49477434"/>
                  <atom elementType="H"
                        id="a57"
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                        y3="7.91284755"
                        yFract="0.96334865"
                        z3="9.927073"
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                        xFract="0.39602422"
                        y3="3.96514509"
                        yFract="0.4827361"
                        z3="8.7345504"
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                  <atom elementType="C"
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                        y3="6.01918544"
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                        z3="8.9573854"
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                  <atom elementType="C"
                        id="a60"
                        x3="7.25095054"
                        xFract="0.66207456"
                        y3="6.23756818"
                        yFract="0.75939197"
                        z3="8.9935064"
                        zFract="0.44967532"/>
                  <atom elementType="C"
                        id="a61"
                        x3="5.00263351"
                        xFract="0.45678375"
                        y3="6.84286314"
                        yFract="0.83308353"
                        z3="10.0102372"
                        zFract="0.50051186"/>
                  <atom elementType="N"
                        id="a62"
                        x3="5.45298051"
                        xFract="0.49790433"
                        y3="4.59424285"
                        yFract="0.55932553"
                        z3="9.1482006"
                        zFract="0.45741003"/>
                  <atom elementType="O"
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                        x3="3.35742172"
                        xFract="0.30656167"
                        y3="4.50066216"
                        yFract="0.54793256"
                        z3="8.1721094"
                        zFract="0.40860547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" 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 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
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                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
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                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" 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 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" 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 a44" order="S"/>
                  <bond atomRefs2="a41 a45" 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 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C4H9Ir48NO">
                  <atomArray count="4 9 48 1 1" elementType="C H Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9304.4649</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="5">PAW_PBE Ir 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ir H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">192.220 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">9.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 1 1</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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               </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">-482.19414490</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-482.14988648</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-482.17201569</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1837</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3809560E-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"
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                        y3="4.10695"
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                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" 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 a63" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C4H9Ir48NO">
                  <atomArray count="4 9 48 1 1" elementType="C H Ir N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9304.4649</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
