<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        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:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="adf">
            <module cmlx:templateRef="adf.runtype">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-8</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Mar14-2023 12:18:41</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">SINGLE POINT</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">Becke88 Perdew86</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="0.0075"
                        y3="0.0121"
                        z3="-2.1822"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="0.1303"
                        y3="3.5018"
                        z3="-1.7148"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.1009"
                        y3="-3.4543"
                        z3="-2.2035"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.9357"
                        y3="-0.2669"
                        z3="-5.1359"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="2.9569"
                        y3="-1.8556"
                        z3="-1.7023"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="-1.2025"
                        y3="-1.5450"
                        z3="-5.1258"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="-3.0462"
                        y3="1.6495"
                        z3="-2.2123"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-3.0847"
                        y3="-1.6168"
                        z3="-1.7004"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="-0.7406"
                        y3="1.8156"
                        z3="-5.1374"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="2.9446"
                        y3="1.8253"
                        z3="-2.2209"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.7831"
                        y3="1.3803"
                        z3="-1.7026"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.5667"
                        y3="0.0171"
                        z3="-1.7093"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7933"
                        y3="-1.3491"
                        z3="-1.6951"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.0086"
                        y3="0.0055"
                        z3="-3.8543"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-2.4436"
                        y3="1.6299"
                        z3="-3.9134"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.4373"
                        y3="-1.5842"
                        z3="-3.8306"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.2334"
                        y3="0.0276"
                        z3="-1.6549"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.6234"
                        y3="1.3040"
                        z3="-3.9198"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.5947"
                        y3="-2.8064"
                        z3="-1.6323"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.1554"
                        y3="2.9107"
                        z3="-3.8480"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-0.1825"
                        y3="-2.9151"
                        z3="-3.9032"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-1.6543"
                        y3="2.8284"
                        z3="-1.6540"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.5878"
                        y3="-1.3208"
                        z3="-3.8487"/>
                  <atom elementType="O"
                        id="a24"
                        x3="3.0167"
                        y3="2.1208"
                        z3="-0.0512"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-4.0315"
                        y3="0.0079"
                        z3="-2.2039"/>
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                        id="a26"
                        x3="3.0165"
                        y3="-2.1207"
                        z3="0.0512"/>
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                        id="a27"
                        x3="-1.5845"
                        y3="0.0795"
                        z3="-5.9109"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.0228"
                        y3="3.4965"
                        z3="-2.2076"/>
                  <atom elementType="O"
                        id="a29"
                        x3="0.3405"
                        y3="-3.6687"
                        z3="-0.0401"/>
                  <atom elementType="O"
                        id="a30"
                        x3="0.8514"
                        y3="1.3304"
                        z3="-5.9277"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-3.3160"
                        y3="-1.5125"
                        z3="0.0564"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-3.3160"
                        y3="1.5125"
                        z3="-0.0565"/>
                  <atom elementType="O"
                        id="a33"
                        x3="0.7125"
                        y3="-1.4026"
                        z3="-5.9221"/>
                  <atom elementType="O"
                        id="a34"
                        x3="0.3406"
                        y3="3.6687"
                        z3="0.0402"/>
                  <atom elementType="O"
                        id="a35"
                        x3="2.0105"
                        y3="-3.4895"
                        z3="-2.1907"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-0.1698"
                        y3="5.1254"
                        z3="-2.2195"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-0.1890"
                        y3="-5.1500"
                        z3="-2.3163"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.1997"
                        y3="-0.1925"
                        z3="-6.3094"/>
                  <atom elementType="O"
                        id="a39"
                        x3="4.5170"
                        y3="-2.3901"
                        z3="-2.2152"/>
                  <atom elementType="O"
                        id="a40"
                        x3="-1.7738"
                        y3="-2.6810"
                        z3="-6.2924"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-4.3833"
                        y3="2.7339"
                        z3="-2.3097"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-4.3319"
                        y3="-2.7094"
                        z3="-2.1823"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-1.4455"
                        y3="2.8701"
                        z3="-6.3076"/>
                  <atom elementType="O"
                        id="a44"
                        x3="4.5587"
                        y3="2.4219"
                        z3="-2.3302"/>
                  <atom elementType="Si"
                        id="a45"
                        x3="0.0074"
                        y3="-0.0120"
                        z3="2.1822"/>
                  <atom elementType="Mo"
                        id="a46"
                        x3="0.1009"
                        y3="3.4542"
                        z3="2.2036"/>
                  <atom elementType="Mo"
                        id="a47"
                        x3="0.1302"
                        y3="-3.5017"
                        z3="1.7148"/>
                  <atom elementType="Mo"
                        id="a48"
                        x3="1.9357"
                        y3="0.2669"
                        z3="5.1359"/>
                  <atom elementType="Mo"
                        id="a49"
                        x3="2.9445"
                        y3="-1.8253"
                        z3="2.2209"/>
                  <atom elementType="Mo"
                        id="a50"
                        x3="-0.7407"
                        y3="-1.8156"
                        z3="5.1374"/>
                  <atom elementType="Mo"
                        id="a51"
                        x3="-3.0848"
                        y3="1.6168"
                        z3="1.7003"/>
                  <atom elementType="Mo"
                        id="a52"
                        x3="-3.0463"
                        y3="-1.6495"
                        z3="2.2123"/>
                  <atom elementType="Mo"
                        id="a53"
                        x3="-1.2025"
                        y3="1.5450"
                        z3="5.1258"/>
                  <atom elementType="Mo"
                        id="a54"
                        x3="2.9569"
                        y3="1.8556"
                        z3="1.7023"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.7932"
                        y3="1.3492"
                        z3="1.6951"/>
                  <atom elementType="O"
                        id="a56"
                        x3="-1.5668"
                        y3="-0.0171"
                        z3="1.7094"/>
                  <atom elementType="O"
                        id="a57"
                        x3="0.7829"
                        y3="-1.3803"
                        z3="1.7026"/>
                  <atom elementType="O"
                        id="a58"
                        x3="0.0085"
                        y3="-0.0055"
                        z3="3.8543"/>
                  <atom elementType="O"
                        id="a59"
                        x3="-2.4374"
                        y3="1.5843"
                        z3="3.8307"/>
                  <atom elementType="O"
                        id="a60"
                        x3="-2.4438"
                        y3="-1.6299"
                        z3="3.9133"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.2332"
                        y3="-0.0276"
                        z3="1.6549"/>
                  <atom elementType="O"
                        id="a62"
                        x3="2.5877"
                        y3="1.3208"
                        z3="3.8488"/>
                  <atom elementType="O"
                        id="a63"
                        x3="-1.6545"
                        y3="-2.8284"
                        z3="1.6540"/>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.1825"
                        y3="2.9150"
                        z3="3.9033"/>
                  <atom elementType="O"
                        id="a65"
                        x3="-0.1556"
                        y3="-2.9106"
                        z3="3.8479"/>
                  <atom elementType="O"
                        id="a66"
                        x3="-1.5947"
                        y3="2.8064"
                        z3="1.6323"/>
                  <atom elementType="O"
                        id="a67"
                        x3="2.6232"
                        y3="-1.3040"
                        z3="3.9198"/>
                  <atom elementType="O"
                        id="a68"
                        x3="-4.0316"
                        y3="-0.0078"
                        z3="2.2038"/>
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                        id="a69"
                        x3="-1.5846"
                        y3="-0.0796"
                        z3="5.9109"/>
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                        id="a70"
                        x3="2.0105"
                        y3="3.4895"
                        z3="2.1907"/>
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                        id="a71"
                        x3="0.7124"
                        y3="1.4024"
                        z3="5.9222"/>
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                        id="a72"
                        x3="0.8512"
                        y3="-1.3305"
                        z3="5.9277"/>
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                        id="a73"
                        x3="2.0228"
                        y3="-3.4965"
                        z3="2.2076"/>
                  <atom elementType="O"
                        id="a74"
                        x3="-0.1889"
                        y3="5.1500"
                        z3="2.3164"/>
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                        id="a75"
                        x3="-0.1698"
                        y3="-5.1253"
                        z3="2.2195"/>
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                        id="a76"
                        x3="3.1997"
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                        z3="6.3094"/>
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                        id="a77"
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                        id="a79"
                        x3="-4.3319"
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                        id="a82"
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                        z3="2.2153"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a20" order="S"/>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
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                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
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                  <bond atomRefs2="a4 a23" order="S"/>
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                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
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                  <bond atomRefs2="a8 a25" order="S"/>
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                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
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                  <bond atomRefs2="a45 a55" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a46 a70" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a74" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a47 a73" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a75" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a76" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a49 a73" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a49 a77" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a78" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a79" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a80" order="S"/>
                  <bond atomRefs2="a53 a64" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a81" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a82" order="S"/>
               </bondArray>
               <formula concise="Mo18O62Si2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2775.053800000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/18Mo.2O4Si.54O/c;;;;;;;;;;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="199" startLine="197">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="203" startLine="201">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="212" startLine="205">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.40000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.40000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Si" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Si</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar14-2023 12:18:38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Silicon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar14-2023 12:18:37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar14-2023 12:18:39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.498 -6.472 -6.466 -6.421 -6.364 -6.359 -6.147 -6.127 -6.085 -6.078 -4.164 -3.815 -3.813 -3.392 -3.392 -3.291 -3.274 -3.239 -3.229 -3.228</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000159973</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00087378360159</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00030263758737</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="82">Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="82">1.9831 2.4936 2.4578 2.3967 2.4949 2.3969 2.4574 2.4973 2.3945 2.4537 -1.1153 -1.1155 -1.1142 -1.1728 -0.9053 -0.8937 -0.9433 -0.9060 -0.9431 -0.8934 -0.9065 -0.9430 -0.8899 -0.8904 -0.9596 -0.8904 -0.9348 -0.9586 -0.8899 -0.9340 -0.8901 -0.8901 -0.9358 -0.8899 -0.9599 -0.7730 -0.7620 -0.7753 -0.7750 -0.7737 -0.7616 -0.7746 -0.7741 -0.7615 1.9831 2.4578 2.4937 2.3967 2.4537 2.3945 2.4973 2.4574 2.3969 2.4949 -1.1142 -1.1155 -1.1153 -1.1728 -0.8936 -0.9052 -0.9433 -0.8899 -0.9430 -0.9066 -0.8935 -0.9431 -0.9060 -0.9596 -0.9349 -0.9598 -0.9358 -0.9340 -0.9586 -0.7620 -0.7730 -0.7753 -0.7615 -0.7741 -0.7746 -0.7617 -0.7736 -0.7750</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="82">2.2946 1.8782 1.8727 1.8946 1.8773 1.8946 1.8721 1.8756 1.8960 1.8739 1.9026 1.9020 1.9026 1.8996 1.9477 1.9526 1.9403 1.9474 1.9406 1.9528 1.9473 1.9406 1.9537 1.9524 1.9454 1.9524 1.9489 1.9452 1.9525 1.9492 1.9522 1.9522 1.9488 1.9525 1.9454 1.9703 1.9714 1.9686 1.9701 1.9689 1.9713 1.9702 1.9689 1.9713 2.2946 1.8727 1.8782 1.8946 1.8739 1.8960 1.8756 1.8721 1.8946 1.8773 1.9026 1.9020 1.9026 1.8996 1.9526 1.9477 1.9403 1.9537 1.9406 1.9473 1.9528 1.9406 1.9474 1.9454 1.9489 1.9454 1.9488 1.9492 1.9452 1.9714 1.9703 1.9686 1.9713 1.9689 1.9702 1.9713 1.9689 1.9701</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="82">7.1256 6.0612 6.0796 6.0809 6.0616 6.0815 6.0798 6.0607 6.0818 6.0810 5.1861 5.1871 5.1853 5.2443 4.9276 4.9115 4.9743 4.9286 4.9737 4.9112 4.9293 4.9739 4.9065 4.9080 4.9835 4.9080 4.9564 4.9830 4.9075 4.9555 4.9077 4.9077 4.9576 4.9075 4.9839 4.7710 4.7583 4.7749 4.7733 4.7728 4.7581 4.7727 4.7734 4.7580 7.1255 6.0796 6.0612 6.0809 6.0810 6.0818 6.0607 6.0798 6.0815 6.0616 5.1853 5.1871 5.1861 5.2442 4.9115 4.9276 4.9743 4.9065 4.9739 4.9293 4.9113 4.9737 4.9287 4.9835 4.9565 4.9839 4.9576 4.9554 4.9830 4.7583 4.7710 4.7750 4.7580 4.7734 4.7727 4.7582 4.7728 4.7733</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="82">0.5968 3.5669 3.5899 3.6278 3.5662 3.6270 3.5908 3.5665 3.6278 3.5914 0.0265 0.0264 0.0263 0.0289 0.0300 0.0295 0.0288 0.0300 0.0288 0.0294 0.0300 0.0286 0.0297 0.0300 0.0306 0.0300 0.0295 0.0304 0.0300 0.0294 0.0302 0.0302 0.0294 0.0300 0.0306 0.0317 0.0323 0.0318 0.0317 0.0319 0.0322 0.0317 0.0319 0.0322 0.5967 3.5899 3.5669 3.6278 3.5914 3.6278 3.5665 3.5908 3.6271 3.5663 0.0263 0.0264 0.0265 0.0289 0.0295 0.0300 0.0288 0.0297 0.0286 0.0300 0.0295 0.0288 0.0300 0.0306 0.0294 0.0306 0.0294 0.0294 0.0304 0.0323 0.0318 0.0317 0.0322 0.0319 0.0317 0.0322 0.0319 0.0317</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="82">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="82">1.781275 3.227758 3.231312 3.190377 3.228554 3.190835 3.232807 3.229995 3.189538 3.230077 -1.135134 -1.135187 -1.133637 -1.212034 -1.162080 -1.146046 -1.193177 -1.162858 -1.192271 -1.145878 -1.163478 -1.191335 -1.141931 -1.127119 -1.182827 -1.127138 -1.178954 -1.182672 -1.126980 -1.178111 -1.128335 -1.128357 -1.179621 -1.126966 -1.183651 -1.016673 -1.004508 -1.028717 -1.018553 -1.026730 -1.004285 -1.017784 -1.027423 -1.004519 1.781284 3.231297 3.227811 3.190389 3.230044 3.189560 3.229974 3.232802 3.190833 3.228508 -1.133636 -1.135188 -1.135136 -1.212023 -1.146000 -1.162050 -1.193190 -1.141921 -1.191319 -1.163525 -1.145927 -1.192257 -1.162874 -1.182843 -1.178965 -1.183635 -1.179636 -1.178086 -1.182650 -1.004509 -1.016645 -1.028729 -1.004515 -1.027458 -1.017775 -1.004318 -1.026724 -1.018526</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="82">1.367563 2.412734 2.417630 2.399404 2.412358 2.400051 2.418155 2.412625 2.399269 2.417328 -0.874429 -0.873639 -0.873568 -0.938933 -0.909061 -0.911321 -0.879227 -0.909280 -0.878500 -0.911209 -0.909782 -0.879489 -0.908140 -0.876473 -0.933370 -0.876491 -0.955632 -0.934762 -0.875910 -0.956035 -0.875675 -0.875690 -0.956687 -0.875909 -0.934243 -0.798121 -0.777517 -0.791581 -0.800524 -0.789168 -0.777783 -0.799561 -0.790022 -0.777416 1.367593 2.417549 2.412788 2.399415 2.417255 2.399257 2.412625 2.418096 2.400050 2.412336 -0.873554 -0.873646 -0.874416 -0.938920 -0.911299 -0.909031 -0.879223 -0.908130 -0.879481 -0.909793 -0.911236 -0.878504 -0.909281 -0.933372 -0.955639 -0.934210 -0.956691 -0.956022 -0.934740 -0.777547 -0.798083 -0.791584 -0.777421 -0.790071 -0.799547 -0.777836 -0.789166 -0.800484</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="82">1.383410 2.504584 2.512499 2.468104 2.502859 2.467900 2.513052 2.504099 2.469366 2.511697 -0.882882 -0.887099 -0.882259 -0.942724 -0.965265 -0.985730 -0.973248 -0.965231 -0.972243 -0.986309 -0.965829 -0.974015 -0.980715 -0.926683 -0.967478 -0.926704 -0.995980 -0.968872 -0.926534 -0.996454 -0.926447 -0.926457 -0.997569 -0.926541 -0.967437 -0.762338 -0.752377 -0.752005 -0.766063 -0.749289 -0.751373 -0.763807 -0.750846 -0.752417 1.383447 2.512416 2.504636 2.468103 2.511621 2.469355 2.504102 2.512987 2.467902 2.502828 -0.882239 -0.887109 -0.882860 -0.942714 -0.985700 -0.965211 -0.973233 -0.980693 -0.973998 -0.965851 -0.986361 -0.972244 -0.965241 -0.967498 -0.995996 -0.967389 -0.997576 -0.996418 -0.968837 -0.752409 -0.762294 -0.752013 -0.752437 -0.750903 -0.763790 -0.751425 -0.749280 -0.766029</array>
                  </list>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">115.91556018 -0.00664355 0.02432252 116.56194662 1.63516472 -232.47750680</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-543.6938</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">758.3679</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-286.7860</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-559.6154</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-66.3797</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-698.1069</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.108</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">81</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">13.05 12.93 6.80 6.74 6.61 6.55 6.50 6.44 -1.37 -1.36 1.30 1.29</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 3 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 3.317 3.317 -10.926 -10.926</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">58 24 57 21 56 22 55 23 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O Si Si Si Si</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">82</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">14.67 14.54 6.83 6.77 6.62 6.56 6.50 6.45 1.20 1.19 -1.08 -1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 2 2 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -10.926 -10.926 3.317 3.317</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">24 58 21 57 22 56 23 55 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O Si Si Si Si</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">83</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">6.84 6.84 6.55 6.55 5.97 5.95 5.93 5.92 5.70 5.70 5.56 5.56 4.97 4.96</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">58 24 29 66 61 27 63 32 70 45 35 68 73 38</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">84</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">8.05 8.00 7.88 7.85 6.42 6.35 5.87 5.81 5.40 5.40 4.70 4.69 4.67 4.67</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">29 66 70 45 61 27 35 68 24 58 32 73 38 63</array>
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                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">16 10 12 4 12 4 16 10 7 19 7 19 7 19 3 13 16 10 6 20 3 13 39 44 37 69 3 13 12 4 11 15 18 8 18 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">413</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">3.89 3.88 2.52 2.51 2.42 2.41 2.02 2.02 1.74 1.73 1.71 1.70 1.64 1.63 1.62 1.62 1.62 1.61 1.51 1.51 1.49 1.49 1.47 1.46 1.33 1.31 1.18 1.17 1.11 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 2 2 3 3 2 2 1 1 1 1 1 1 1 1 3 3 2 2 3 3 1 1 2 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">D:xz D:xz S S S S S S D:z2 D:z2 D:z2 D:z2 D:xy D:xy D:xy D:xy S S S S S S P:z P:z S S P:x P:x D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-3.877 -3.877 -4.288 -4.288 0.881 0.881 -4.288 -4.288 -3.877 -3.877 -3.877 -3.877 -3.877 -3.877 -3.877 -3.877 0.881 0.881 -4.288 -4.288 0.881 0.881 -9.204 -9.204 -4.288 -4.288 -9.204 -9.204 -3.877 -3.877</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">5 14 15 11 15 11 5 14 17 9 8 18 9 18 17 8 5 14 20 6 20 6 42 41 19 7 48 76 13 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O Mo Mo O O Mo Mo</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.157</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">414</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">10.59 10.58 5.81 5.76 5.06 5.05 3.68 3.66 3.57 3.56 2.54 2.54 1.94 1.93 1.52 1.52</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 3 3 3 3 2 2 2 2 1 1 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S D:xy D:xy S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-4.288 -4.288 -4.288 -4.288 0.881 0.881 0.881 0.881 -4.288 -4.288 -4.288 -4.288 -3.877 -3.877 0.881 0.881</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">11 15 12 4 11 15 12 4 5 14 19 7 17 9 14 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.161</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">415</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">11.45 11.44 6.41 6.40 5.22 5.20 3.67 3.65 1.94 1.92 1.84 1.84 1.49 1.46 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 3 3 2 2 2 2 3 3 1 1 2 2 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S D:x2-y2 D:x2-y2 S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-4.288 -4.288 0.881 0.881 -4.288 -4.288 -4.288 -4.288 0.881 0.881 -3.877 -3.877 -4.288 -4.288 0.881 0.881</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">8 18 8 18 4 12 16 10 4 12 3 13 7 19 7 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">416</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">12.59 12.05 6.78 6.59 5.78 4.68 3.31 3.10 2.46 2.06 1.87 1.74 1.56 1.55 1.53 1.46 1.30 1.20 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 3 3 2 2 2 2 3 2 3 2 3 3 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S S S S D:x2-y2 D:x2-y2 D:yz D:yz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-4.288 -4.288 0.881 0.881 -4.288 -4.288 -4.288 -4.288 0.881 -4.288 0.881 -4.288 0.881 0.881 -3.877 -3.877 -3.877 -3.877 -4.288</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">9 17 9 17 13 3 16 10 13 7 3 19 10 16 12 4 14 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">417</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">11.98 11.34 7.03 5.92 5.91 5.47 4.26 3.69 3.53 3.38 1.60 1.60 1.55 1.28 1.08 1.07 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 3 3 3 3 2 2 1 2 1 2 3 3 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S D:xy S D:xy S S S D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-4.288 -4.288 -4.288 -4.288 0.881 0.881 0.881 0.881 -4.288 -4.288 -3.877 -4.288 -3.877 -4.288 0.881 0.881 -3.877 -3.877</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">20 6 3 13 20 6 3 13 5 14 8 19 18 7 5 19 12 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
