<?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 06:02:01</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="-1.9129"
                        y3="0.1760"
                        z3="-1.3957"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1011"
                        y3="1.5437"
                        z3="-1.4905"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.7773"
                        y3="1.7154"
                        z3="-1.0873"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.0668"
                        y3="-1.5637"
                        z3="-1.1146"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.8308"
                        y3="-1.7863"
                        z3="-1.4630"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.9066"
                        y3="-0.2012"
                        z3="-1.1407"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.6445"
                        y3="-2.4606"
                        z3="0.2424"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.9463"
                        y3="-0.2838"
                        z3="-2.5318"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.9753"
                        y3="-0.2703"
                        z3="0.2122"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.2950"
                        y3="2.7321"
                        z3="-2.3974"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.0954"
                        y3="2.6456"
                        z3="0.3477"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.7113"
                        y3="-2.3871"
                        z3="-2.5043"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.0446"
                        y3="-0.0371"
                        z3="0.2260"/>
                  <atom elementType="As"
                        id="a14"
                        x3="-0.0728"
                        y3="-0.0310"
                        z3="1.9062"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.8044"
                        y3="-1.1202"
                        z3="2.4689"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.5401"
                        y3="0.0581"
                        z3="2.2586"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.6723"
                        y3="1.4045"
                        z3="2.2476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1011"
                        y3="2.1139"
                        z3="1.8702"/>
               </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 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HAsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHO4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O1As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9129,.176,-1.3957;1.1011,1.5437,-1.4905;-.7773,1.7154,-1.0873;-1.0668,-1.5637,-1.1146;.8308,-1.7863,-1.463;1.9066,-.2012,-1.1407;-1.6445,-2.4606,.2424;2.9463,-.2838,-2.5318;2.9753,-.2703,.2122;-1.295,2.7321,-2.3974;-1.0954,2.6456,.3477;-1.7113,-2.3871,-2.5043;.0446,-.0371,.226;-.0728,-.031,1.9062;.8044,-1.1202,2.4689;-1.5401,.0581,2.2586;.6723,1.4045,2.2476;.1011,2.1139,1.8702;/R:/0/N:14,17,13,15,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(3,4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,3.1,4.1,5.1;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="3463" startLine="3461">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3467" startLine="3465">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3476" startLine="3469">
                     <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 06:02:00</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 06:01:59</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 06:01:58</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 06:01:57</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">-5.11434556</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.35315681</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">0.08052781</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">0.35315681</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08052781</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20700862</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">0.06040104</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="-1.914744"
                                 y3="0.165665"
                                 z3="-1.440793"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.097448"
                                 y3="1.541115"
                                 z3="-1.531545"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.782054"
                                 y3="1.706817"
                                 z3="-1.130895"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.063845"
                                 y3="-1.571498"
                                 z3="-1.157805"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.834579"
                                 y3="-1.791705"
                                 z3="-1.502653"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.905065"
                                 y3="-0.202831"
                                 z3="-1.18003"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.639624"
                                 y3="-2.467384"
                                 z3="0.201061"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.946292"
                                 y3="-0.283447"
                                 z3="-2.56979"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.970465"
                                 y3="-0.269055"
                                 z3="0.175714"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.300932"
                                 y3="2.722649"
                                 z3="-2.440532"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.104361"
                                 y3="2.633141"
                                 z3="0.306271"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.704852"
                                 y3="-2.396785"
                                 z3="-2.547393"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.041689"
                                 y3="-0.043023"
                                 z3="0.187774"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.081414"
                                 y3="-0.034471"
                                 z3="1.978135"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.909926"
                                 y3="-1.279937"
                                 z3="2.616924"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.74707"
                                 y3="0.074928"
                                 z3="2.37905"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.724834"
                                 y3="1.506286"
                                 z3="2.339056"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.175131"
                                 y3="2.237603"
                                 z3="1.971985"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHO4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O1As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9147,.1657,-1.4408;1.0974,1.5411,-1.5315;-.7821,1.7068,-1.1309;-1.0638,-1.5715,-1.1578;.8346,-1.7917,-1.5027;1.9051,-.2028,-1.18;-1.6396,-2.4674,.2011;2.9463,-.2834,-2.5698;2.9705,-.2691,.1757;-1.3009,2.7226,-2.4405;-1.1044,2.6331,.3063;-1.7049,-2.3968,-2.5474;.0417,-.043,.1878;-.0814,-.0345,1.9781;.9099,-1.2799,2.6169;-1.7471,.0749,2.379;.7248,1.5063,2.3391;.1751,2.2376,1.972;/R:/0/N:14,17,13,15,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(3,4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,3.1,4.1,5.1;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">-5.18506764</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05858598</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">0.01736991</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">0.05858598</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01736991</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03704687</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">0.00952417</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="-1.91335"
                                 y3="0.167498"
                                 z3="-1.444034"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.100524"
                                 y3="1.538835"
                                 z3="-1.529848"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.779127"
                                 y3="1.706795"
                                 z3="-1.129465"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.065702"
                                 y3="-1.571661"
                                 z3="-1.166622"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.832435"
                                 y3="-1.793292"
                                 z3="-1.51022"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.905473"
                                 y3="-0.207001"
                                 z3="-1.184494"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.641517"
                                 y3="-2.46606"
                                 z3="0.193643"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.948299"
                                 y3="-0.285842"
                                 z3="-2.572187"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.967112"
                                 y3="-0.278781"
                                 z3="0.174166"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.296855"
                                 y3="2.729254"
                                 z3="-2.434185"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.099928"
                                 y3="2.62376"
                                 z3="0.31202"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.708613"
                                 y3="-2.394062"
                                 z3="-2.556291"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.041361"
                                 y3="-0.048845"
                                 z3="0.181948"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.083987"
                                 y3="-0.037881"
                                 z3="1.989853"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.906007"
                                 y3="-1.24289"
                                 z3="2.633423"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.72255"
                                 y3="0.060521"
                                 z3="2.397472"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.720943"
                                 y3="1.521287"
                                 z3="2.345755"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.15601"
                                 y3="2.226431"
                                 z3="1.953599"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHO4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O1As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9134,.1675,-1.444;1.1005,1.5388,-1.5298;-.7791,1.7068,-1.1295;-1.0657,-1.5717,-1.1666;.8324,-1.7933,-1.5102;1.9055,-.207,-1.1845;-1.6415,-2.4661,.1936;2.9483,-.2858,-2.5722;2.9671,-.2788,.1742;-1.2969,2.7293,-2.4342;-1.0999,2.6238,.312;-1.7086,-2.3941,-2.5563;.0414,-.0488,.1819;-.084,-.0379,1.9899;.906,-1.2429,2.6334;-1.7226,.0605,2.3975;.7209,1.5213,2.3458;.156,2.2264,1.9536;/R:/0/N:14,17,13,15,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(3,4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,3.1,4.1,5.1;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">-5.18839225</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03284434</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">0.00980207</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">0.03284434</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00980207</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03552177</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">0.00787885</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="-1.91232"
                                 y3="0.168993"
                                 z3="-1.444515"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.102808"
                                 y3="1.538533"
                                 z3="-1.525165"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.777144"
                                 y3="1.706889"
                                 z3="-1.123935"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.066386"
                                 y3="-1.57156"
                                 z3="-1.171392"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.831532"
                                 y3="-1.793769"
                                 z3="-1.515528"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.90596"
                                 y3="-0.209133"
                                 z3="-1.185583"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.641312"
                                 y3="-2.465015"
                                 z3="0.190451"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.950925"
                                 y3="-0.285167"
                                 z3="-2.572095"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.964951"
                                 y3="-0.28642"
                                 z3="0.175088"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.294879"
                                 y3="2.736373"
                                 z3="-2.423577"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.098641"
                                 y3="2.615114"
                                 z3="0.3230"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.711573"
                                 y3="-2.392379"
                                 z3="-2.561282"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.041482"
                                 y3="-0.053998"
                                 z3="0.178573"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.086846"
                                 y3="-0.041852"
                                 z3="2.000985"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.900783"
                                 y3="-1.221783"
                                 z3="2.645071"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.708327"
                                 y3="0.052357"
                                 z3="2.403868"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.718638"
                                 y3="1.534596"
                                 z3="2.342493"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.146882"
                                 y3="2.216288"
                                 z3="1.918077"/>
                        </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 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHO4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O1As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;/rC:-1.9123,.169,-1.4445;1.1028,1.5385,-1.5252;-.7771,1.7069,-1.1239;-1.0664,-1.5716,-1.1714;.8315,-1.7938,-1.5155;1.906,-.2091,-1.1856;-1.6413,-2.465,.1905;2.9509,-.2852,-2.5721;2.965,-.2864,.1751;-1.2949,2.7364,-2.4236;-1.0986,2.6151,.323;-1.7116,-2.3924,-2.5613;.0415,-.054,.1786;-.0868,-.0419,2.001;.9008,-1.2218,2.6451;-1.7083,.0524,2.4039;.7186,1.5346,2.3425;.1469,2.2163,1.9181;/R:/0/N:14,17,13,15,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(3,4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,3.1,4.1,5.1;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">-5.18958257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01513424</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">0.00413788</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">0.01513424</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00413788</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03984890</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">0.00784945</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="-1.911011"
                                 y3="0.172457"
                                 z3="-1.445035"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.10619"
                                 y3="1.539131"
                                 z3="-1.521681"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.773793"
                                 y3="1.708193"
                                 z3="-1.118261"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.067083"
                                 y3="-1.569641"
                                 z3="-1.172522"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.830376"
                                 y3="-1.794167"
                                 z3="-1.519485"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.906495"
                                 y3="-0.210949"
                                 z3="-1.185299"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.640751"
                                 y3="-2.460107"
                                 z3="0.192176"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.953759"
                                 y3="-0.285428"
                                 z3="-2.570853"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.96332"
                                 y3="-0.293601"
                                 z3="0.176821"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.291351"
                                 y3="2.744011"
                                 z3="-2.413271"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.096136"
                                 y3="2.610166"
                                 z3="0.3335"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.716177"
                                 y3="-2.390955"
                                 z3="-2.561077"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.042389"
                                 y3="-0.057052"
                                 z3="0.174514"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.088245"
                                 y3="-0.046772"
                                 z3="2.011668"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.905798"
                                 y3="-1.210308"
                                 z3="2.651416"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.702015"
                                 y3="0.038692"
                                 z3="2.406331"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.711079"
                                 y3="1.549278"
                                 z3="2.337364"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.13369"
                                 y3="2.205119"
                                 z3="1.878228"/>
                        </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 a13" 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 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/q-1;;;+1;;;;;;;;;/rAsHMo3O13/c5-1(6,7)14-4(12,13)16-2(8,9)15-3(10,11)17-4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;6;4;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3-1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1OAs4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4;s13;s14;s14;s14;s17;/rC:-1.911,.1725,-1.445;1.1062,1.5391,-1.5217;-.7738,1.7082,-1.1183;-1.0671,-1.5696,-1.1725;.8304,-1.7942,-1.5195;1.9065,-.2109,-1.1853;-1.6408,-2.4601,.1922;2.9538,-.2854,-2.5709;2.9633,-.2936,.1768;-1.2914,2.744,-2.4133;-1.0961,2.6102,.3335;-1.7162,-2.391,-2.5611;.0424,-.0571,.1745;-.0882,-.0468,2.0117;.9058,-1.2103,2.6514;-1.702,.0387,2.4063;.7111,1.5493,2.3374;.1337,2.2051,1.8782;/R:/0/N:14,3,6,4,17,15,16,10,11,8,9,7,12,13,2,1,5/E:(2,3)(6,7)(8,9,10,11)(12,13)(16,17)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1</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">-5.18990614</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00918176</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">0.00187766</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">0.00918176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187766</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00924963</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">0.00237653</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="-1.910678"
                                 y3="0.174164"
                                 z3="-1.447133"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.107158"
                                 y3="1.540479"
                                 z3="-1.522572"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.772785"
                                 y3="1.70912"
                                 z3="-1.118368"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.066927"
                                 y3="-1.568072"
                                 z3="-1.170614"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.830329"
                                 y3="-1.794092"
                                 z3="-1.519998"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.906268"
                                 y3="-0.210522"
                                 z3="-1.184451"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.639583"
                                 y3="-2.455559"
                                 z3="0.196399"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.954476"
                                 y3="-0.285372"
                                 z3="-2.569602"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.962209"
                                 y3="-0.293972"
                                 z3="0.178304"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.290137"
                                 y3="2.745655"
                                 z3="-2.412827"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.096462"
                                 y3="2.611027"
                                 z3="0.333954"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.717862"
                                 y3="-2.392044"
                                 z3="-2.557096"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.042532"
                                 y3="-0.055821"
                                 z3="0.171254"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.088301"
                                 y3="-0.049154"
                                 z3="2.014451"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.909967"
                                 y3="-1.213999"
                                 z3="2.64878"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.703781"
                                 y3="0.034033"
                                 z3="2.405929"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.708808"
                                 y3="1.5516"
                                 z3="2.339142"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.131302"
                                 y3="2.200597"
                                 z3="1.868978"/>
                        </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 a13" 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 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHMo3O13/c5-1(6,7)17-3(10,11)14-2(8,9)15-4(17,12,13)16-3/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O3As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9107,.1742,-1.4471;1.1072,1.5405,-1.5226;-.7728,1.7091,-1.1184;-1.0669,-1.5681,-1.1706;.8303,-1.7941,-1.52;1.9063,-.2105,-1.1845;-1.6396,-2.4556,.1964;2.9545,-.2854,-2.5696;2.9622,-.294,.1783;-1.2901,2.7457,-2.4128;-1.0965,2.611,.334;-1.7179,-2.392,-2.5571;.0425,-.0558,.1713;-.0883,-.0492,2.0145;.91,-1.214,2.6488;-1.7038,.034,2.4059;.7088,1.5516,2.3391;.1313,2.2006,1.869;/R:/0/N:14,3,4,6,17,15,16,10,11,7,12,8,9,1,2,5,13/E:(3,4)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.3</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">-5.18997725</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644481</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">0.00139486</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">0.00644481</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139486</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00881640</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">0.00357760</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="-1.909948"
                                 y3="0.177009"
                                 z3="-1.450435"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.108961"
                                 y3="1.542664"
                                 z3="-1.524502"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.770661"
                                 y3="1.710328"
                                 z3="-1.118433"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.066308"
                                 y3="-1.565493"
                                 z3="-1.166435"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.830384"
                                 y3="-1.794504"
                                 z3="-1.521121"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.905639"
                                 y3="-0.210169"
                                 z3="-1.182959"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.636825"
                                 y3="-2.448327"
                                 z3="0.204336"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.954514"
                                 y3="-0.285678"
                                 z3="-2.567984"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.960977"
                                 y3="-0.294504"
                                 z3="0.180104"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.287728"
                                 y3="2.748053"
                                 z3="-2.412104"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.094465"
                                 y3="2.61155"
                                 z3="0.33525"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.720497"
                                 y3="-2.39388"
                                 z3="-2.549223"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.04302"
                                 y3="-0.053384"
                                 z3="0.165013"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.088117"
                                 y3="-0.052582"
                                 z3="2.015826"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.916421"
                                 y3="-1.219172"
                                 z3="2.642731"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.706567"
                                 y3="0.027574"
                                 z3="2.403769"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.702893"
                                 y3="1.553211"
                                 z3="2.340538"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.124841"
                                 y3="2.195372"
                                 z3="1.860162"/>
                        </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 a13" 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 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHMo3O13/c5-1(6,7)17-3(10,11)14-2(8,9)15-4(17,12,13)16-3/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O3As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9099,.177,-1.4504;1.109,1.5427,-1.5245;-.7707,1.7103,-1.1184;-1.0663,-1.5655,-1.1664;.8304,-1.7945,-1.5211;1.9056,-.2102,-1.183;-1.6368,-2.4483,.2043;2.9545,-.2857,-2.568;2.961,-.2945,.1801;-1.2877,2.7481,-2.4121;-1.0945,2.6115,.3352;-1.7205,-2.3939,-2.5492;.043,-.0534,.165;-.0881,-.0526,2.0158;.9164,-1.2192,2.6427;-1.7066,.0276,2.4038;.7029,1.5532,2.3405;.1248,2.1954,1.8602;/R:/0/N:14,3,4,6,17,15,16,10,11,7,12,8,9,1,2,5,13/E:(3,4)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.3</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">-5.19003208</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00285311</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">0.00094389</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">0.00285311</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094389</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00680929</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">0.00255263</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="-1.909636"
                                 y3="0.178566"
                                 z3="-1.452733"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.109997"
                                 y3="1.544689"
                                 z3="-1.525415"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.76934"
                                 y3="1.710546"
                                 z3="-1.117886"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.06527"
                                 y3="-1.563869"
                                 z3="-1.162435"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.830798"
                                 y3="-1.795265"
                                 z3="-1.521896"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.904319"
                                 y3="-0.209834"
                                 z3="-1.1808"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.632976"
                                 y3="-2.444796"
                                 z3="0.210891"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.953196"
                                 y3="-0.285191"
                                 z3="-2.566005"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.959675"
                                 y3="-0.294374"
                                 z3="0.182259"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.286386"
                                 y3="2.749781"
                                 z3="-2.410701"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.09181"
                                 y3="2.610101"
                                 z3="0.337488"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.721583"
                                 y3="-2.395299"
                                 z3="-2.542624"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.042883"
                                 y3="-0.051378"
                                 z3="0.159158"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.088519"
                                 y3="-0.054158"
                                 z3="2.013638"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.916893"
                                 y3="-1.22142"
                                 z3="2.635922"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.707088"
                                 y3="0.026071"
                                 z3="2.399982"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.69956"
                                 y3="1.550858"
                                 z3="2.33833"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.12182"
                                 y3="2.193039"
                                 z3="1.85736"/>
                        </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 a13" 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 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHMo3O13/c5-1(6,7)17-3(10,11)14-2(8,9)15-4(17,12,13)16-3/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O3As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9096,.1786,-1.4527;1.11,1.5447,-1.5254;-.7693,1.7105,-1.1179;-1.0653,-1.5639,-1.1624;.8308,-1.7953,-1.5219;1.9043,-.2098,-1.1808;-1.633,-2.4448,.2109;2.9532,-.2852,-2.566;2.9597,-.2944,.1823;-1.2864,2.7498,-2.4107;-1.0918,2.6101,.3375;-1.7216,-2.3953,-2.5426;.0429,-.0514,.1592;-.0885,-.0542,2.0136;.9169,-1.2214,2.6359;-1.7071,.0261,2.4;.6996,1.5509,2.3383;.1218,2.193,1.8574;/R:/0/N:14,3,4,6,17,15,16,10,11,7,12,8,9,1,2,5,13/E:(3,4)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.3</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">-5.19004907</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200176</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">0.00057204</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">0.00200176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00842727</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">0.00318011</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="-1.910156"
                                 y3="0.1782"
                                 z3="-1.455134"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.109632"
                                 y3="1.547194"
                                 z3="-1.526041"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.769821"
                                 y3="1.709894"
                                 z3="-1.118532"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.063674"
                                 y3="-1.56321"
                                 z3="-1.158616"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.831973"
                                 y3="-1.796129"
                                 z3="-1.520402"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.901979"
                                 y3="-0.208394"
                                 z3="-1.177653"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.62876"
                                 y3="-2.442593"
                                 z3="0.216743"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.950889"
                                 y3="-0.283012"
                                 z3="-2.563047"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.957202"
                                 y3="-0.291173"
                                 z3="0.185719"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.287234"
                                 y3="2.749833"
                                 z3="-2.411033"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.091887"
                                 y3="2.608733"
                                 z3="0.337473"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.720462"
                                 y3="-2.397152"
                                 z3="-2.537203"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.041509"
                                 y3="-0.049058"
                                 z3="0.153713"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.089643"
                                 y3="-0.054368"
                                 z3="2.009602"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.911367"
                                 y3="-1.226536"
                                 z3="2.627495"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.707746"
                                 y3="0.029614"
                                 z3="2.394558"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.703462"
                                 y3="1.543686"
                                 z3="2.33557"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.127905"
                                 y3="2.192541"
                                 z3="1.86132"/>
                        </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 a13" 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 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="HAsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHMo3O13/c5-1(6,7)17-3(10,11)14-2(8,9)15-4(17,12,13)16-3/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O3As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9102,.1782,-1.4551;1.1096,1.5472,-1.526;-.7698,1.7099,-1.1185;-1.0637,-1.5632,-1.1586;.832,-1.7961,-1.5204;1.902,-.2084,-1.1777;-1.6288,-2.4426,.2167;2.9509,-.283,-2.563;2.9572,-.2912,.1857;-1.2872,2.7498,-2.411;-1.0919,2.6087,.3375;-1.7205,-2.3972,-2.5372;.0415,-.0491,.1537;-.0896,-.0544,2.0096;.9114,-1.2265,2.6275;-1.7077,.0296,2.3946;.7035,1.5437,2.3356;.1279,2.1925,1.8613;/R:/0/N:14,3,4,6,17,15,16,10,11,7,12,8,9,1,2,5,13/E:(3,4)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.3</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.19003111</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099222</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">0.00021466</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">0.00099222</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021466</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00152392</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">0.00042909</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">-2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O Mo Mo O Mo O O O O O O O As O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="18">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</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1281.13</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">250.33</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1599.56</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.412936</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="48">44.991 51.690 61.265 69.453 78.582 106.455 119.024 122.156 139.799 144.201 159.819 163.668 177.114 183.862 191.709 193.456 202.641 241.500 252.961 259.253 266.579 278.194 289.073 310.114 338.090 339.196 356.024 408.110 420.833 451.275 472.312 538.713 558.948 561.294 582.557 601.385 667.022 672.844 829.399 878.421 886.296 888.908 895.243 912.015 925.788 940.902 1092.177 3466.890</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O Mo Mo O Mo O O O O O O O As O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.144 -0.023 -0.356 0.070 0.127 0.314 -0.001 0.016 -0.022 -0.055 -0.060 -0.123 -0.036 -0.049 0.062 -0.091 -0.002 0.133 -0.226 0.112 -0.081 -0.191 0.088 0.047 -0.009 -0.143 0.056 0.185 0.103 -0.026 -0.327 -0.132 -0.004 0.031 -0.189 -0.082 -0.097 -0.038 0.007 0.158 0.044 0.021 0.317 0.149 -0.035 0.206 -0.057 0.234 0.089 0.122 -0.162 -0.055 0.064 -0.062 -0.021 -0.048 0.069 0.123 0.135 0.289 0.044 -0.068 0.081 -0.037 -0.050 -0.041 -0.092 0.201 -0.419 0.030 0.037 -0.039 0.301 -0.064 0.094 0.091 0.268 -0.004 -0.038 -0.364 -0.010 0.137 -0.169 -0.042 -0.128 -0.007 -0.004 -0.282 -0.129 0.126 0.031 -0.053 -0.003 -0.046 0.083 -0.016 -0.149 0.055 0.093 -0.053 0.235 -0.077 0.069 0.040 -0.051 0.041 0.089 0.059 0.016 0.052 0.046 0.066 0.016 0.062 0.050 0.017 -0.008 -0.011 0.024 0.034 -0.038 0.008 -0.049 0.012 -0.027 -0.046 0.058 -0.019 0.032 -0.063 -0.016 -0.103 0.079 -0.111 -0.104 0.122 -0.011 -0.056 -0.036 0.051 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                            dictRef="cc:absortion"
                            size="48"
                            units="nonsi2:km.mole-1">3.673390 1.303243 2.109273 1.530365 0.973235 22.157199 1.625978 2.574316 24.257597 4.076141 2.634272 5.137851 9.084383 3.065258 44.663344 44.601437 61.089414 0.271363 4.958459 6.356094 132.012937 40.698685 29.556069 138.694912 19.845084 24.222726 4.607036 138.829275 118.988703 633.277366 90.229603 6.156732 121.675533 29.177613 161.082326 208.505419 1533.532131 1407.014329 144.715992 259.935847 210.118143 134.537954 954.154361 484.866132 323.168459 60.365558 174.046229 286.281713</array>
                  </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">7832.1477 8537.5318 8593.9639</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">44.945</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">34.707</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">76.119</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">155.771</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">44.282</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">46.059</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">66.555</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">72.517</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.910156"
                        y3="0.1782"
                        z3="-1.455134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.109632"
                        y3="1.547194"
                        z3="-1.526041"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.769821"
                        y3="1.709894"
                        z3="-1.118532"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.063674"
                        y3="-1.56321"
                        z3="-1.158616"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.831973"
                        y3="-1.796129"
                        z3="-1.520402"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.901979"
                        y3="-0.208394"
                        z3="-1.177653"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.62876"
                        y3="-2.442593"
                        z3="0.216743"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.950889"
                        y3="-0.283012"
                        z3="-2.563047"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.957202"
                        y3="-0.291173"
                        z3="0.185719"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.287234"
                        y3="2.749833"
                        z3="-2.411033"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.091887"
                        y3="2.608733"
                        z3="0.337473"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.720462"
                        y3="-2.397152"
                        z3="-2.537203"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.041509"
                        y3="-0.049058"
                        z3="0.153713"/>
                  <atom elementType="As"
                        id="a14"
                        x3="-0.089643"
                        y3="-0.054368"
                        z3="2.009602"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.911367"
                        y3="-1.226536"
                        z3="2.627495"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.707746"
                        y3="0.029614"
                        z3="2.394558"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.703462"
                        y3="1.543686"
                        z3="2.33557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.127905"
                        y3="2.192541"
                        z3="1.86132"/>
               </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 a13" 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 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HAsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsHO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2H;;;;;;;;;;;;/rAsHMo3O13/c5-1(6,7)17-3(10,11)14-2(8,9)15-4(17,12,13)16-3/h5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,13,15,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(3,4,5);;;;;;;;;;;;/CRV:1.4,3.1,4.1,5.1;;;;;;;;;;;;/rA:18nOOMoMoOMoO1O1O1O1O1O1O3As4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4s6;s13;s14;s14;s14;s17;/rC:-1.9102,.1782,-1.4551;1.1096,1.5472,-1.526;-.7698,1.7099,-1.1185;-1.0637,-1.5632,-1.1586;.832,-1.7961,-1.5204;1.902,-.2084,-1.1777;-1.6288,-2.4426,.2167;2.9509,-.283,-2.563;2.9572,-.2912,.1857;-1.2872,2.7498,-2.411;-1.0919,2.6087,.3375;-1.7205,-2.3972,-2.5372;.0415,-.0491,.1537;-.0896,-.0544,2.0096;.9114,-1.2265,2.6275;-1.7077,.0296,2.3946;.7035,1.5437,2.3356;.1279,2.1925,1.8613;/R:/0/N:14,3,4,6,17,15,16,10,11,7,12,8,9,1,2,5,13/E:(3,4)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.3</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">-7.397 -7.266 -7.245 -7.172 -7.077 -7.061 -6.622 -6.514 -6.086 -5.879 -3.904 -3.677 -3.309 -3.241 -3.029 -2.978 -2.435 -1.863 -1.831 -1.789</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">0.00000000027363</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00013615307626</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006568802082</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O Mo Mo O Mo O O O O O O O As O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.9278 -0.9295 2.2334 2.2040 -0.9287 2.2115 -0.7037 -0.7017 -0.6978 -0.7036 -0.7516 -0.7050 -1.0981 1.7434 -0.9182 -0.9049 -0.7487 0.3269</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="18">1.9515 1.9523 1.9586 1.9634 1.9518 1.9604 1.9807 1.9745 1.9801 1.9755 1.9792 1.9741 1.9142 0.9877 1.9576 1.9544 1.8918 0.5546</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="18">4.9459 4.9461 6.1237 6.1290 4.9457 6.1242 4.6884 4.6952 4.6832 4.6959 4.7386 4.6990 5.1551 1.7074 4.9295 4.9201 4.8214 0.1185</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="18">0.0305 0.0310 3.6843 3.7037 0.0311 3.7039 0.0346 0.0320 0.0346 0.0322 0.0338 0.0319 0.0288 10.5615 0.0311 0.0305 0.0355 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="18">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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O Mo Mo O Mo O O O O O O O As O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="18">-1.194242 -1.193150 3.081791 3.075566 -1.194875 3.079106 -0.998713 -0.986244 -0.988617 -0.986265 -0.974543 -0.989980 -1.292103 2.243305 -1.046169 -1.050571 -0.640451 0.056154</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="18">-0.963021 -0.956373 2.299590 2.305891 -0.967299 2.311425 -0.748782 -0.757264 -0.730328 -0.746498 -0.748586 -0.759707 -0.966947 1.709373 -0.914116 -0.941084 -0.777359 0.351083</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="18">-0.995912 -1.017646 2.309928 2.318469 -1.026643 2.293625 -0.731175 -0.737749 -0.680839 -0.727605 -0.803561 -0.741450 -0.845035 1.498800 -0.873860 -0.891046 -0.872864 0.524565</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.65488270 2.98374741 -5.03129689</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">5.88604862</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.78476368 1.26808202 1.54948934 13.84997475 6.44543011 -17.63473842</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-102.4248</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">138.0853</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-54.4705</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-115.3581</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-7.0599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-141.2279</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:01:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:01:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:01:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:01:58  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 06:01:58  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:01:59  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 06:02:00  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:02:00  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 06:02:01  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-2</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.11434556</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18506764</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18839225</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18958257</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18990614</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18997725</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.19003208</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.19004907</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.19003111</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
