<?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 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">Mar05-2024 07:00:48</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</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>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.7867"
                        y3="0.2223"
                        z3="-1.4166"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1265"
                        y3="1.4385"
                        z3="-1.5218"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.7165"
                        y3="1.7886"
                        z3="-1.1897"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.1435"
                        y3="-1.5999"
                        z3="-1.2731"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.7530"
                        y3="-1.7411"
                        z3="-1.5495"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.9894"
                        y3="-0.2861"
                        z3="-1.3569"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.6969"
                        y3="-2.4553"
                        z3="0.1128"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.0318"
                        y3="-0.3899"
                        z3="-2.7206"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.0278"
                        y3="-0.4240"
                        z3="0.0077"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.2184"
                        y3="2.8737"
                        z3="-2.4211"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.9944"
                        y3="2.6424"
                        z3="0.3084"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.8449"
                        y3="-2.4192"
                        z3="-2.6127"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.1037"
                        y3="-0.0936"
                        z3="0.5058"/>
                  <atom elementType="As"
                        id="a14"
                        x3="0.0448"
                        y3="0.0930"
                        z3="2.0122"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.2445"
                        y3="-0.6975"
                        z3="2.6818"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.3391"
                        y3="-0.4763"
                        z3="2.5580"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.1977"
                        y3="1.6061"
                        z3="2.4613"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2704"
                        y3="2.1832"
                        z3="1.7779"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1326"
                        y3="-0.8458"
                        z3="3.6458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6411"
                        y3="-0.0241"
                        z3="3.3754"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H3AsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7867,.2223,-1.4166;1.1265,1.4385,-1.5218;-.7165,1.7886,-1.1897;-1.1435,-1.5999,-1.2731;.753,-1.7411,-1.5495;1.9894,-.2861,-1.3569;-1.6969,-2.4553,.1128;3.0318,-.3899,-2.7206;3.0278,-.424,.0077;-1.2184,2.8737,-2.4211;-.9944,2.6424,.3084;-1.8449,-2.4192,-2.6127;.1037,-.0936,.5058;.0448,.093,2.0122;1.2445,-.6975,2.6818;-1.3391,-.4763,2.558;.1977,1.6061,2.4613;-.2704,2.1832,1.7779;1.1326,-.8458,3.6458;-1.6411,-.0241,3.3754;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3465" startLine="3463">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3469" startLine="3467">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3478" startLine="3471">
                     <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">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</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="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">Mar05-2024 07:00:47</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 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">Mar05-2024 07:00:46</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="As" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.As</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 07:00:45</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">Arsenic</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 07:00:44</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">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.06650936</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.35140673</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07409127</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.35140673</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07409127</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19955980</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08578634</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.786693"
                                 y3="0.203795"
                                 z3="-1.506912"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.122132"
                                 y3="1.431715"
                                 z3="-1.611581"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.722627"
                                 y3="1.774239"
                                 z3="-1.280987"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.136239"
                                 y3="-1.615115"
                                 z3="-1.354628"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.760947"
                                 y3="-1.751219"
                                 z3="-1.630236"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.990554"
                                 y3="-0.289828"
                                 z3="-1.439568"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.688482"
                                 y3="-2.46737"
                                 z3="0.034441"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.034176"
                                 y3="-0.394168"
                                 z3="-2.802612"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.028683"
                                 y3="-0.418865"
                                 z3="-0.073123"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.228266"
                                 y3="2.854146"
                                 z3="-2.515764"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.007463"
                                 y3="2.629393"
                                 z3="0.215988"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.834007"
                                 y3="-2.441274"
                                 z3="-2.69221"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.10351"
                                 y3="-0.0997"
                                 z3="0.419076"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.038477"
                                 y3="0.108727"
                                 z3="2.122624"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.34081"
                                 y3="-0.782631"
                                 z3="2.856351"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.487574"
                                 y3="-0.493393"
                                 z3="2.716938"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.232776"
                                 y3="1.766464"
                                 z3="2.623528"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.200586"
                                 y3="2.382738"
                                 z3="1.954204"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.24884"
                                 y3="-0.94963"
                                 z3="3.817603"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.808967"
                                 y3="-0.053307"
                                 z3="3.531826"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7867,.2038,-1.5069;1.1221,1.4317,-1.6116;-.7226,1.7742,-1.281;-1.1362,-1.6151,-1.3546;.7609,-1.7512,-1.6302;1.9906,-.2898,-1.4396;-1.6885,-2.4674,.0344;3.0342,-.3942,-2.8026;3.0287,-.4189,-.0731;-1.2283,2.8541,-2.5158;-1.0075,2.6294,.216;-1.834,-2.4413,-2.6922;.1035,-.0997,.4191;.0385,.1087,2.1226;1.3408,-.7826,2.8564;-1.4876,-.4934,2.7169;.2328,1.7665,2.6235;-.2006,2.3827,1.9542;1.2488,-.9496,3.8176;-1.809,-.0533,3.5318;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.13933521</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04500982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01059096</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04500982</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01059096</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10297156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02800455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.783216"
                                 y3="0.21392"
                                 z3="-1.481492"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.133138"
                                 y3="1.427032"
                                 z3="-1.578204"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.710535"
                                 y3="1.778433"
                                 z3="-1.238712"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.144098"
                                 y3="-1.60937"
                                 z3="-1.347829"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.752451"
                                 y3="-1.752222"
                                 z3="-1.625232"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.991483"
                                 y3="-0.29986"
                                 z3="-1.424274"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.701962"
                                 y3="-2.470009"
                                 z3="0.034282"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.030477"
                                 y3="-0.397716"
                                 z3="-2.792149"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.032171"
                                 y3="-0.446412"
                                 z3="-0.06108"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.211687"
                                 y3="2.873498"
                                 z3="-2.465205"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.983892"
                                 y3="2.615606"
                                 z3="0.264979"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.847155"
                                 y3="-2.41783"
                                 z3="-2.694228"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.105957"
                                 y3="-0.117109"
                                 z3="0.429833"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.035224"
                                 y3="0.104378"
                                 z3="2.102823"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.368355"
                                 y3="-0.737602"
                                 z3="2.83727"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.479033"
                                 y3="-0.53228"
                                 z3="2.69857"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.194934"
                                 y3="1.779816"
                                 z3="2.563687"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.245296"
                                 y3="2.322818"
                                 z3="1.851232"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.244167"
                                 y3="-0.877312"
                                 z3="3.802579"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.781482"
                                 y3="-0.063063"
                                 z3="3.508109"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7832,.2139,-1.4815;1.1331,1.427,-1.5782;-.7105,1.7784,-1.2387;-1.1441,-1.6094,-1.3478;.7525,-1.7522,-1.6252;1.9915,-.2999,-1.4243;-1.702,-2.47,.0343;3.0305,-.3977,-2.7921;3.0322,-.4464,-.0611;-1.2117,2.8735,-2.4652;-.9839,2.6156,.265;-1.8472,-2.4178,-2.6942;.106,-.1171,.4298;.0352,.1044,2.1028;1.3684,-.7376,2.8373;-1.479,-.5323,2.6986;.1949,1.7798,2.5637;-.2453,2.3228,1.8512;1.2442,-.8773,3.8026;-1.7815,-.0631,3.5081;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14234283</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02180853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00492116</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02180853</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00492116</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03403799</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01064526</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.783358"
                                 y3="0.216634"
                                 z3="-1.478016"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.134067"
                                 y3="1.429059"
                                 z3="-1.568929"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.710848"
                                 y3="1.781623"
                                 z3="-1.232963"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.146603"
                                 y3="-1.606428"
                                 z3="-1.33765"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.750894"
                                 y3="-1.74952"
                                 z3="-1.609567"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.991285"
                                 y3="-0.29763"
                                 z3="-1.411086"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.709734"
                                 y3="-2.462268"
                                 z3="0.045226"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.03065"
                                 y3="-0.399699"
                                 z3="-2.778306"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.030488"
                                 y3="-0.442089"
                                 z3="-0.046652"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.207083"
                                 y3="2.87128"
                                 z3="-2.465469"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.992859"
                                 y3="2.628826"
                                 z3="0.26361"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.845903"
                                 y3="-2.417528"
                                 z3="-2.684353"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.102746"
                                 y3="-0.113812"
                                 z3="0.431948"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.033955"
                                 y3="0.104461"
                                 z3="2.088531"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.375241"
                                 y3="-0.735574"
                                 z3="2.811965"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.475394"
                                 y3="-0.547129"
                                 z3="2.686479"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.194484"
                                 y3="1.776435"
                                 z3="2.564741"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.24541"
                                 y3="2.296829"
                                 z3="1.829335"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.220828"
                                 y3="-0.872215"
                                 z3="3.774452"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.747444"
                                 y3="-0.066538"
                                 z3="3.501662"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7834,.2166,-1.478;1.1341,1.4291,-1.5689;-.7108,1.7816,-1.233;-1.1466,-1.6064,-1.3377;.7509,-1.7495,-1.6096;1.9913,-.2976,-1.4111;-1.7097,-2.4623,.0452;3.0307,-.3997,-2.7783;3.0305,-.4421,-.0467;-1.2071,2.8713,-2.4655;-.9929,2.6288,.2636;-1.8459,-2.4175,-2.6844;.1027,-.1138,.4319;.034,.1045,2.0885;1.3752,-.7356,2.812;-1.4754,-.5471,2.6865;.1945,1.7764,2.5647;-.2454,2.2968,1.8293;1.2208,-.8722,3.7745;-1.7474,-.0665,3.5017;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14303072</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00583242</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00583242</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186354</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02837813</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00750545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.781292"
                                 y3="0.220825"
                                 z3="-1.476564"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.138653"
                                 y3="1.427629"
                                 z3="-1.56436"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.705671"
                                 y3="1.783326"
                                 z3="-1.227614"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.149448"
                                 y3="-1.603777"
                                 z3="-1.336119"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.748125"
                                 y3="-1.750111"
                                 z3="-1.606559"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.99202"
                                 y3="-0.300994"
                                 z3="-1.407903"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.716314"
                                 y3="-2.457621"
                                 z3="0.046463"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.030386"
                                 y3="-0.405026"
                                 z3="-2.775543"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.031054"
                                 y3="-0.448279"
                                 z3="-0.043686"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.198763"
                                 y3="2.874138"
                                 z3="-2.459281"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.987116"
                                 y3="2.630201"
                                 z3="0.270877"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.849623"
                                 y3="-2.413046"
                                 z3="-2.683257"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.102977"
                                 y3="-0.115817"
                                 z3="0.42881"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.035233"
                                 y3="0.10352"
                                 z3="2.080573"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.38551"
                                 y3="-0.72404"
                                 z3="2.807235"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.467423"
                                 y3="-0.560788"
                                 z3="2.687031"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.17721"
                                 y3="1.778296"
                                 z3="2.558941"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.273788"
                                 y3="2.285966"
                                 z3="1.81664"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.213551"
                                 y3="-0.858702"
                                 z3="3.767306"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.725279"
                                 y3="-0.070984"
                                 z3="3.501967"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7813,.2208,-1.4766;1.1387,1.4276,-1.5644;-.7057,1.7833,-1.2276;-1.1494,-1.6038,-1.3361;.7481,-1.7501,-1.6066;1.992,-.301,-1.4079;-1.7163,-2.4576,.0465;3.0304,-.405,-2.7755;3.0311,-.4483,-.0437;-1.1988,2.8741,-2.4593;-.9871,2.6302,.2709;-1.8496,-2.413,-2.6833;.103,-.1158,.4288;.0352,.1035,2.0806;1.3855,-.724,2.8072;-1.4674,-.5608,2.687;.1772,1.7783,2.5589;-.2738,2.286,1.8166;1.2136,-.8587,3.7673;-1.7253,-.071,3.502;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14307298</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01144006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01144006</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183910</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01051240</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00243591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.780884"
                                 y3="0.220769"
                                 z3="-1.478414"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.138724"
                                 y3="1.428445"
                                 z3="-1.563138"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.705697"
                                 y3="1.782941"
                                 z3="-1.226736"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.149587"
                                 y3="-1.603957"
                                 z3="-1.336311"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.748279"
                                 y3="-1.749642"
                                 z3="-1.60587"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.992155"
                                 y3="-0.300362"
                                 z3="-1.406787"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.717849"
                                 y3="-2.456461"
                                 z3="0.046505"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.03057"
                                 y3="-0.404431"
                                 z3="-2.774277"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.030924"
                                 y3="-0.447537"
                                 z3="-0.042384"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.198133"
                                 y3="2.873636"
                                 z3="-2.45806"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.98991"
                                 y3="2.629247"
                                 z3="0.272882"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.848939"
                                 y3="-2.414148"
                                 z3="-2.683191"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.102304"
                                 y3="-0.11647"
                                 z3="0.424472"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.036341"
                                 y3="0.102299"
                                 z3="2.076971"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.387485"
                                 y3="-0.724889"
                                 z3="2.80731"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.465498"
                                 y3="-0.56146"
                                 z3="2.690212"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.173878"
                                 y3="1.777088"
                                 z3="2.55965"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.27421"
                                 y3="2.285395"
                                 z3="1.81311"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.204817"
                                 y3="-0.861228"
                                 z3="3.765305"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.714766"
                                 y3="-0.064517"
                                 z3="3.503706"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7809,.2208,-1.4784;1.1387,1.4284,-1.5631;-.7057,1.7829,-1.2267;-1.1496,-1.604,-1.3363;.7483,-1.7496,-1.6059;1.9922,-.3004,-1.4068;-1.7178,-2.4565,.0465;3.0306,-.4044,-2.7743;3.0309,-.4475,-.0424;-1.1981,2.8736,-2.4581;-.9899,2.6292,.2729;-1.8489,-2.4141,-2.6832;.1023,-.1165,.4245;.0363,.1023,2.077;1.3875,-.7249,2.8073;-1.4655,-.5615,2.6902;.1739,1.7771,2.5596;-.2742,2.2854,1.8131;1.2048,-.8612,3.7653;-1.7148,-.0645,3.5037;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14309537</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01014665</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01014665</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160078</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01376922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00371863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.780269"
                                 y3="0.220515"
                                 z3="-1.483185"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.138497"
                                 y3="1.430351"
                                 z3="-1.563216"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.70597"
                                 y3="1.782045"
                                 z3="-1.227582"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.149409"
                                 y3="-1.604354"
                                 z3="-1.335981"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.748905"
                                 y3="-1.748937"
                                 z3="-1.604913"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.992131"
                                 y3="-0.298839"
                                 z3="-1.405041"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.719362"
                                 y3="-2.453152"
                                 z3="0.048458"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.031383"
                                 y3="-0.403553"
                                 z3="-2.771774"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.030105"
                                 y3="-0.444622"
                                 z3="-0.039858"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.197866"
                                 y3="2.872765"
                                 z3="-2.458632"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.994011"
                                 y3="2.627722"
                                 z3="0.273055"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.847596"
                                 y3="-2.417921"
                                 z3="-2.681335"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.100768"
                                 y3="-0.11577"
                                 z3="0.41598"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.038476"
                                 y3="0.101212"
                                 z3="2.073121"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.39086"
                                 y3="-0.726859"
                                 z3="2.80675"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.461573"
                                 y3="-0.561296"
                                 z3="2.697753"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.168822"
                                 y3="1.775206"
                                 z3="2.561546"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.273825"
                                 y3="2.288754"
                                 z3="1.813125"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.196106"
                                 y3="-0.874997"
                                 z3="3.760689"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.706171"
                                 y3="-0.053554"
                                 z3="3.505996"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7803,.2205,-1.4832;1.1385,1.4304,-1.5632;-.706,1.782,-1.2276;-1.1494,-1.6044,-1.336;.7489,-1.7489,-1.6049;1.9921,-.2988,-1.405;-1.7194,-2.4532,.0485;3.0314,-.4036,-2.7718;3.0301,-.4446,-.0399;-1.1979,2.8728,-2.4586;-.994,2.6277,.2731;-1.8476,-2.4179,-2.6813;.1008,-.1158,.416;.0385,.1012,2.0731;1.3909,-.7269,2.8068;-1.4616,-.5613,2.6978;.1688,1.7752,2.5615;-.2738,2.2888,1.8131;1.1961,-.875,3.7607;-1.7062,-.0536,3.506;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14314900</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411773</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411773</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106699</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02110594</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00493032</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.779716"
                                 y3="0.221454"
                                 z3="-1.486338"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.139222"
                                 y3="1.432778"
                                 z3="-1.562188"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.70538"
                                 y3="1.782019"
                                 z3="-1.227104"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.149641"
                                 y3="-1.603564"
                                 z3="-1.331365"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.748961"
                                 y3="-1.748106"
                                 z3="-1.600917"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.991666"
                                 y3="-0.297305"
                                 z3="-1.399821"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.720696"
                                 y3="-2.447004"
                                 z3="0.055886"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.032399"
                                 y3="-0.403955"
                                 z3="-2.765323"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.028365"
                                 y3="-0.441124"
                                 z3="-0.033422"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.196378"
                                 y3="2.872887"
                                 z3="-2.458593"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.995888"
                                 y3="2.628105"
                                 z3="0.27325"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.847354"
                                 y3="-2.422008"
                                 z3="-2.674044"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.098587"
                                 y3="-0.112599"
                                 z3="0.408761"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.040075"
                                 y3="0.101677"
                                 z3="2.068863"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.396973"
                                 y3="-0.724434"
                                 z3="2.798775"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.454998"
                                 y3="-0.565971"
                                 z3="2.702669"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.161757"
                                 y3="1.775004"
                                 z3="2.558888"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.27616"
                                 y3="2.289563"
                                 z3="1.808129"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.191993"
                                 y3="-0.896103"
                                 z3="3.746613"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.703787"
                                 y3="-0.046597"
                                 z3="3.50224"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7797,.2215,-1.4863;1.1392,1.4328,-1.5622;-.7054,1.782,-1.2271;-1.1496,-1.6036,-1.3314;.749,-1.7481,-1.6009;1.9917,-.2973,-1.3998;-1.7207,-2.447,.0559;3.0324,-.404,-2.7653;3.0284,-.4411,-.0334;-1.1964,2.8729,-2.4586;-.9959,2.6281,.2732;-1.8474,-2.422,-2.674;.0986,-.1126,.4088;.0401,.1017,2.0689;1.397,-.7244,2.7988;-1.455,-.566,2.7027;.1618,1.775,2.5589;-.2762,2.2896,1.8081;1.192,-.8961,3.7466;-1.7038,-.0466,3.5022;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14320827</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00259198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095672</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00259198</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095672</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06388785</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01494122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.779181"
                                 y3="0.22397"
                                 z3="-1.493343"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.141253"
                                 y3="1.439989"
                                 z3="-1.560868"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.704263"
                                 y3="1.782825"
                                 z3="-1.227211"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.149807"
                                 y3="-1.60038"
                                 z3="-1.314081"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.749179"
                                 y3="-1.745821"
                                 z3="-1.587482"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.989436"
                                 y3="-0.292277"
                                 z3="-1.383163"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.721725"
                                 y3="-2.42833"
                                 z3="0.082198"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.035247"
                                 y3="-0.405524"
                                 z3="-2.744511"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.022229"
                                 y3="-0.428794"
                                 z3="-0.012956"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.193177"
                                 y3="2.872417"
                                 z3="-2.461611"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.999515"
                                 y3="2.632986"
                                 z3="0.27002"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.847095"
                                 y3="-2.434098"
                                 z3="-2.647813"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.091974"
                                 y3="-0.099674"
                                 z3="0.393188"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.042986"
                                 y3="0.10411"
                                 z3="2.059287"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.411302"
                                 y3="-0.718185"
                                 z3="2.770713"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.436783"
                                 y3="-0.580882"
                                 z3="2.710798"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.149341"
                                 y3="1.774495"
                                 z3="2.551571"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.27999"
                                 y3="2.291062"
                                 z3="1.797988"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.188072"
                                 y3="-0.959991"
                                 z3="3.698931"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.709481"
                                 y3="-0.033179"
                                 z3="3.483303"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7792,.224,-1.4933;1.1413,1.44,-1.5609;-.7043,1.7828,-1.2272;-1.1498,-1.6004,-1.3141;.7492,-1.7458,-1.5875;1.9894,-.2923,-1.3832;-1.7217,-2.4283,.0822;3.0352,-.4055,-2.7445;3.0222,-.4288,-.013;-1.1932,2.8724,-2.4616;-.9995,2.633,.27;-1.8471,-2.4341,-2.6478;.092,-.0997,.3932;.043,.1041,2.0593;1.4113,-.7182,2.7707;-1.4368,-.5809,2.7108;.1493,1.7745,2.5516;-.28,2.2911,1.798;1.1881,-.96,3.6989;-1.7095,-.0332,3.4833;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14337558</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325633</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105930</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03940042</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00992792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.779609"
                                 y3="0.225972"
                                 z3="-1.49344"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.143547"
                                 y3="1.444281"
                                 z3="-1.562811"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.702609"
                                 y3="1.784298"
                                 z3="-1.226974"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.149142"
                                 y3="-1.597041"
                                 z3="-1.299449"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.749258"
                                 y3="-1.744952"
                                 z3="-1.579513"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.987568"
                                 y3="-0.289299"
                                 z3="-1.373895"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.717979"
                                 y3="-2.41653"
                                 z3="0.103252"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.035846"
                                 y3="-0.407412"
                                 z3="-2.733157"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.019161"
                                 y3="-0.420625"
                                 z3="-0.00223"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.192001"
                                 y3="2.872194"
                                 z3="-2.463106"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.994824"
                                 y3="2.638336"
                                 z3="0.268268"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.848922"
                                 y3="-2.440117"
                                 z3="-2.626231"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.089576"
                                 y3="-0.088693"
                                 z3="0.387509"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.043856"
                                 y3="0.10623"
                                 z3="2.055352"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.417134"
                                 y3="-0.711961"
                                 z3="2.754731"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.42528"
                                 y3="-0.593616"
                                 z3="2.709261"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.144857"
                                 y3="1.775806"
                                 z3="2.545049"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.284985"
                                 y3="2.290381"
                                 z3="1.790801"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.186736"
                                 y3="-0.999391"
                                 z3="3.668132"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.722188"
                                 y3="-0.033144"
                                 z3="3.46341"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7796,.226,-1.4934;1.1435,1.4443,-1.5628;-.7026,1.7843,-1.227;-1.1491,-1.597,-1.2994;.7493,-1.745,-1.5795;1.9876,-.2893,-1.3739;-1.718,-2.4165,.1033;3.0358,-.4074,-2.7332;3.0192,-.4206,-.0022;-1.192,2.8722,-2.4631;-.9948,2.6383,.2683;-1.8489,-2.4401,-2.6262;.0896,-.0887,.3875;.0439,.1062,2.0554;1.4171,-.712,2.7547;-1.4253,-.5936,2.7093;.1449,1.7758,2.545;-.285,2.2904,1.7908;1.1867,-.9994,3.6681;-1.7222,-.0331,3.4634;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14346564</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286056</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084429</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01005237</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362287</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.780335"
                                 y3="0.227357"
                                 z3="-1.491925"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.145219"
                                 y3="1.445553"
                                 z3="-1.565678"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.701133"
                                 y3="1.785409"
                                 z3="-1.2268"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.148423"
                                 y3="-1.594553"
                                 z3="-1.293348"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.749059"
                                 y3="-1.745352"
                                 z3="-1.578732"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.986401"
                                 y3="-0.288689"
                                 z3="-1.372567"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.71363"
                                 y3="-2.412852"
                                 z3="0.111642"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.035224"
                                 y3="-0.408672"
                                 z3="-2.731308"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.01794"
                                 y3="-0.418535"
                                 z3="-0.00067"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.191724"
                                 y3="2.87229"
                                 z3="-2.463035"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.990638"
                                 y3="2.641537"
                                 z3="0.268112"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.851245"
                                 y3="-2.4400"
                                 z3="-2.617095"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.08998"
                                 y3="-0.083271"
                                 z3="0.38669"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.043877"
                                 y3="0.105823"
                                 z3="2.054533"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.41798"
                                 y3="-0.707123"
                                 z3="2.754209"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.42023"
                                 y3="-0.601969"
                                 z3="2.706574"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.144694"
                                 y3="1.77609"
                                 z3="2.542476"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.288123"
                                 y3="2.28741"
                                 z3="1.786576"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.182625"
                                 y3="-1.008467"
                                 z3="3.661943"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.727515"
                                 y3="-0.037268"
                                 z3="3.453358"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7803,.2274,-1.4919;1.1452,1.4456,-1.5657;-.7011,1.7854,-1.2268;-1.1484,-1.5946,-1.2933;.7491,-1.7454,-1.5787;1.9864,-.2887,-1.3726;-1.7136,-2.4129,.1116;3.0352,-.4087,-2.7313;3.0179,-.4185,-.0007;-1.1917,2.8723,-2.463;-.9906,2.6415,.2681;-1.8512,-2.44,-2.6171;.09,-.0833,.3867;.0439,.1058,2.0545;1.418,-.7071,2.7542;-1.4202,-.602,2.7066;.1447,1.7761,2.5425;-.2881,2.2874,1.7866;1.1826,-1.0085,3.6619;-1.7275,-.0373,3.4534;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14348353</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048611</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135282</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048611</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00661292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00178265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.781154"
                                 y3="0.227352"
                                 z3="-1.490627"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.145169"
                                 y3="1.44588"
                                 z3="-1.568585"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.701115"
                                 y3="1.785557"
                                 z3="-1.227131"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.147066"
                                 y3="-1.593594"
                                 z3="-1.291939"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.749674"
                                 y3="-1.745918"
                                 z3="-1.580643"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.985704"
                                 y3="-0.288185"
                                 z3="-1.374393"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.70878"
                                 y3="-2.41361"
                                 z3="0.113501"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.034868"
                                 y3="-0.408148"
                                 z3="-2.732824"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.017083"
                                 y3="-0.417366"
                                 z3="-0.002227"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.193537"
                                 y3="2.871686"
                                 z3="-2.462909"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.989067"
                                 y3="2.642357"
                                 z3="0.268004"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.851781"
                                 y3="-2.438926"
                                 z3="-2.614753"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.090916"
                                 y3="-0.080778"
                                 z3="0.386959"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.043525"
                                 y3="0.104842"
                                 z3="2.054929"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.41577"
                                 y3="-0.707183"
                                 z3="2.758727"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.420364"
                                 y3="-0.603435"
                                 z3="2.705331"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.147976"
                                 y3="1.775864"
                                 z3="2.542259"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.285429"
                                 y3="2.2865"
                                 z3="1.785171"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.176012"
                                 y3="-1.010085"
                                 z3="3.664737"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.728404"
                                 y3="-0.038093"
                                 z3="3.451371"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7812,.2274,-1.4906;1.1452,1.4459,-1.5686;-.7011,1.7856,-1.2271;-1.1471,-1.5936,-1.2919;.7497,-1.7459,-1.5806;1.9857,-.2882,-1.3744;-1.7088,-2.4136,.1135;3.0349,-.4081,-2.7328;3.0171,-.4174,-.0022;-1.1935,2.8717,-2.4629;-.9891,2.6424,.268;-1.8518,-2.4389,-2.6148;.0909,-.0808,.387;.0435,.1048,2.0549;1.4158,-.7072,2.7587;-1.4204,-.6034,2.7053;.148,1.7759,2.5423;-.2854,2.2865,1.7852;1.176,-1.0101,3.6647;-1.7284,-.0381,3.4514;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14347930</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031399</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088488</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031399</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01956861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411238</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.781783"
                                 y3="0.227675"
                                 z3="-1.490583"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.145254"
                                 y3="1.447426"
                                 z3="-1.572107"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.701006"
                                 y3="1.785857"
                                 z3="-1.228384"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.145302"
                                 y3="-1.591916"
                                 z3="-1.286343"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.750729"
                                 y3="-1.746172"
                                 z3="-1.57876"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.984625"
                                 y3="-0.286527"
                                 z3="-1.372692"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.703578"
                                 y3="-2.40982"
                                 z3="0.121819"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.03573"
                                 y3="-0.408486"
                                 z3="-2.72943"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.014442"
                                 y3="-0.412556"
                                 z3="0.001047"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.194969"
                                 y3="2.870257"
                                 z3="-2.46493"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.988077"
                                 y3="2.644769"
                                 z3="0.265987"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.851708"
                                 y3="-2.440771"
                                 z3="-2.606022"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.09042"
                                 y3="-0.074535"
                                 z3="0.384301"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.043797"
                                 y3="0.105354"
                                 z3="2.053721"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.416489"
                                 y3="-0.707084"
                                 z3="2.756128"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.417305"
                                 y3="-0.60644"
                                 z3="2.705871"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148763"
                                 y3="1.776311"
                                 z3="2.541791"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.284704"
                                 y3="2.28735"
                                 z3="1.784349"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.168631"
                                 y3="-1.029654"
                                 z3="3.652986"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.730447"
                                 y3="-0.036319"
                                 z3="3.44621"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H3AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7818,.2277,-1.4906;1.1453,1.4474,-1.5721;-.701,1.7859,-1.2284;-1.1453,-1.5919,-1.2863;.7507,-1.7462,-1.5788;1.9846,-.2865,-1.3727;-1.7036,-2.4098,.1218;3.0357,-.4085,-2.7294;3.0144,-.4126,.001;-1.195,2.8703,-2.4649;-.9881,2.6448,.266;-1.8517,-2.4408,-2.606;.0904,-.0745,.3843;.0438,.1054,2.0537;1.4165,-.7071,2.7561;-1.4173,-.6064,2.7059;.1488,1.7763,2.5418;-.2847,2.2873,1.7843;1.1686,-1.0297,3.653;-1.7304,-.0363,3.4462;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.14348418</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030306</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082513</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030306</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00599377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129914</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <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">0</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O Mo Mo O Mo O O O O O O O As O O O H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="20">15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 74.92159600 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">8163.7921 9445.4653 9505.5039</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">44.956</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.949</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">76.791</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">156.695</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">56.677</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">58.454</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">65.064</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">71.026</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1804.87</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">330.62</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2225.16</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.958204</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="54">-216.579 -150.956 -42.060 28.800 44.525 55.525 61.398 87.636 94.350 110.487 118.388 128.164 144.964 156.835 171.669 174.957 187.819 189.810 196.382 226.757 236.705 240.239 259.127 260.661 263.041 279.098 321.788 330.082 352.094 363.442 369.839 487.401 515.421 520.055 585.898 617.597 673.090 707.096 713.650 721.766 725.206 810.844 872.256 917.346 920.354 942.677 946.043 961.865 1036.425 1053.607 1193.295 3049.746 3576.479 3585.256</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O Mo Mo O Mo O O O O O O O As O O O H H H</array>
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                            dictRef="cc:dipole"
                            size="54"
                            units="nonsi2:1e-40.esu2.cm2">3111.339953 3544.362706 190.295438 97.847955 206.350853 101.703788 169.614264 132.822362 219.577316 362.829241 509.877419 10.515752 183.835077 42.683525 210.010835 28.300685 585.599683 390.264711 93.698712 306.914102 299.059443 46.998427 140.112845 693.218893 612.686872 265.806629 635.631729 422.780602 119.222137 98.905585 302.550186 335.431280 651.901714 1028.793557 100.460367 913.249397 204.673918 1612.107247 1582.648530 10736.489389 8865.245954 3145.298829 2721.106888 72.392196 2933.935093 1422.738729 1139.905904 46.358913 728.577896 258.580279 915.667630 1756.045418 245.715801 371.955015</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="54"
                            units="nonsi2:km.mole-1">-168.904452 -134.111772 -2.006199 0.706360 2.302982 1.415481 2.610309 2.917635 5.192873 10.048267 15.130458 0.337818 6.679837 1.677957 9.036713 1.241099 27.568849 18.567632 4.612262 17.444372 17.743639 2.830123 9.100560 45.292372 40.396119 18.595170 51.268867 34.979653 10.521883 9.010193 28.047136 40.979671 84.221351 134.108403 14.753490 141.374968 34.531363 285.726440 283.104992 1942.391495 1611.499724 639.259772 594.932311 16.645734 676.836379 336.175582 270.307273 11.177010 189.274364 68.289221 273.882208 1342.386279 220.275848 334.263290</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="3"
                               units="nonsi:cm-1">-216.579 -150.956 -42.060</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="3"
                               units="nonsi:cm-1">145.078 244.930 21.633</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="3"
                               units="nonsi:hartree">0.055 0.230 0.027</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="3"
                               units="nonsi:hartree">0.406 -0.073 -0.035</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="3"
                               units="nonsi:hartree">0.017 0.273 -0.012</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="3"
                               units="nonsi2:km.mol-1">163.935 129.625 2.001</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="3"
                               units="nonsi:hartree">0.00243268 0.01054922 0.00033439</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="3"
                               units="nonsi:hartree">3.054108 4.646664 18.881704</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">8163.7921 9445.4653 9505.5039</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.956</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">34.949</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">87.772</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">167.676</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">58.546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">60.324</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">70.729</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">76.690</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.781783"
                        y3="0.227675"
                        z3="-1.490583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.145254"
                        y3="1.447426"
                        z3="-1.572107"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.701006"
                        y3="1.785857"
                        z3="-1.228384"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.145302"
                        y3="-1.591916"
                        z3="-1.286343"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.750729"
                        y3="-1.746172"
                        z3="-1.57876"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.984625"
                        y3="-0.286527"
                        z3="-1.372692"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.703578"
                        y3="-2.40982"
                        z3="0.121819"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.03573"
                        y3="-0.408486"
                        z3="-2.72943"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.014442"
                        y3="-0.412556"
                        z3="0.001047"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.194969"
                        y3="2.870257"
                        z3="-2.46493"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.988077"
                        y3="2.644769"
                        z3="0.265987"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.851708"
                        y3="-2.440771"
                        z3="-2.606022"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.09042"
                        y3="-0.074535"
                        z3="0.384301"/>
                  <atom elementType="As"
                        id="a14"
                        x3="0.043797"
                        y3="0.105354"
                        z3="2.053721"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.416489"
                        y3="-0.707084"
                        z3="2.756128"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.417305"
                        y3="-0.60644"
                        z3="2.705871"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.148763"
                        y3="1.776311"
                        z3="2.541791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.284704"
                        y3="2.28735"
                        z3="1.784349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.168631"
                        y3="-1.029654"
                        z3="3.652986"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.730447"
                        y3="-0.036319"
                        z3="3.44621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H3AsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsH3O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-4H;;;;;;;;;;;;/rAsH3O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-4H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,13;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4);;;;;;;;;;;;/CRV:1.4,5.1;;;;;;;;;;;;/rA:20nOOMoMoOMoO1O1O1O1O1O1O1As4OOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.7818,.2277,-1.4906;1.1453,1.4474,-1.5721;-.701,1.7859,-1.2284;-1.1453,-1.5919,-1.2863;.7507,-1.7462,-1.5788;1.9846,-.2865,-1.3727;-1.7036,-2.4098,.1218;3.0357,-.4085,-2.7294;3.0144,-.4126,.001;-1.195,2.8703,-2.4649;-.9881,2.6448,.266;-1.8517,-2.4408,-2.606;.0904,-.0745,.3843;.0438,.1054,2.0537;1.4165,-.7071,2.7561;-1.4173,-.6064,2.7059;.1488,1.7763,2.5418;-.2847,2.2873,1.7843;1.1686,-1.0297,3.653;-1.7304,-.0363,3.4462;/R:/0/N:14,15,16,17,13;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3,4);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
               </formula>
            </molecule>
            <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">60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79</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">-8.737 -8.732 -8.537 -8.378 -8.345 -8.073 -8.025 -7.865 -7.695 -7.674 -4.485 -4.233 -4.226 -4.106 -3.494 -3.435 -2.958 -2.649 -2.383 -2.265</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">0.00000000027406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00017118902307</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007835018164</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O Mo Mo O Mo O O O O O O O As O O O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.9382 -0.9375 2.2843 2.2536 -0.9411 2.2517 -0.6736 -0.6610 -0.6720 -0.6536 -0.7544 -0.6620 -1.0449 2.1646 -0.6647 -0.6625 -0.6895 0.3274 0.3340 0.3395</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="20">1.9532 1.9539 1.9495 1.9514 1.9529 1.9504 1.9870 1.9853 1.9872 1.9874 1.9791 1.9849 1.9430 0.9001 1.9060 1.9067 1.9053 0.5281 0.5788 0.5748</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="20">4.9548 4.9528 6.1158 6.1155 4.9575 6.1162 4.6509 4.6403 4.6491 4.6304 4.7410 4.6418 5.0691 1.4156 4.7203 4.7174 4.7452 0.1446 0.0872 0.0857</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="20">0.0302 0.0308 3.6505 3.6794 0.0307 3.6817 0.0357 0.0353 0.0357 0.0358 0.0342 0.0353 0.0328 10.5197 0.0384 0.0383 0.0390 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="20">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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O Mo Mo O Mo O O O O O O O As O O O H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="20">-1.189674 -1.189122 3.104745 3.096214 -1.190339 3.095643 -0.949931 -0.939915 -0.948815 -0.930543 -0.929918 -0.941216 -1.152289 2.356199 -0.537507 -0.539395 -0.572695 0.075669 0.142223 0.140667</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="20">-0.951743 -0.943029 2.322733 2.323561 -0.947670 2.323421 -0.691078 -0.686864 -0.688431 -0.667370 -0.718902 -0.688838 -0.936155 1.652245 -0.628336 -0.645667 -0.630970 0.339129 0.438443 0.425521</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="20">-1.023102 -1.025240 2.377923 2.342765 -1.016056 2.331986 -0.720256 -0.651660 -0.709841 -0.627617 -0.894351 -0.656009 -0.841961 1.692233 -0.558587 -0.567201 -0.842648 0.653993 0.371569 0.364057</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.80169308 1.05197073 9.74618224</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">9.96698593</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.64473722 -4.13387165 -4.72596898 -11.11421358 -3.73786978 23.75895081</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-109.9092</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">136.2107</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-56.7865</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-108.2275</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.2488</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-139.9613</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:45  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Arsenic (TZP, 3p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:46  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:46  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:47  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:00:48  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.06650936</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.13933521</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14234283</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14303072</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14307298</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14309537</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14314900</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14320827</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14337558</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14346564</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14348353</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14347930</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.14348418</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
