<?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 11:41:15</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-0.2864"
                        y3="-2.3733"
                        z3="2.6822"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5462"
                        y3="-2.0104"
                        z3="2.9540"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.1902"
                        y3="2.1275"
                        z3="-2.6766"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5600"
                        y3="0.6767"
                        z3="-3.5500"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3924"
                        y3="0.5623"
                        z3="-3.4418"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.5516"
                        y3="2.3190"
                        z3="-0.2369"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.0425"
                        y3="1.6306"
                        z3="-0.7953"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-1.5585"
                        y3="-2.5311"
                        z3="-0.8498"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="-2.8329"
                        y3="0.4778"
                        z3="-1.7940"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.9127"
                        y3="-1.4799"
                        z3="-1.7227"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.3799"
                        y3="-0.2617"
                        z3="2.3840"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.0971"
                        y3="-2.5078"
                        z3="-1.7764"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5211"
                        y3="-0.4701"
                        z3="1.3477"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.3433"
                        y3="-0.2360"
                        z3="-0.3044"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.7352"
                        y3="1.1940"
                        z3="-0.5801"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.9173"
                        y3="1.7092"
                        z3="1.3658"/>
                  <atom elementType="As"
                        id="a17"
                        x3="-0.2973"
                        y3="0.6359"
                        z3="0.5254"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.2640"
                        y3="-4.0908"
                        z3="-1.1578"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.1306"
                        y3="1.0699"
                        z3="-0.8147"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.3734"
                        y3="1.4347"
                        z3="1.4788"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.7986"
                        y3="2.8943"
                        z3="-1.9768"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.1581"
                        y3="3.3239"
                        z3="-3.8914"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.5594"
                        y3="1.9369"
                        z3="-1.8918"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.2616"
                        y3="-1.2842"
                        z3="3.6179"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.6599"
                        y3="0.3177"
                        z3="3.9987"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.1524"
                        y3="-2.7309"
                        z3="1.0091"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.8891"
                        y3="3.9138"
                        z3="0.3687"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.4338"
                        y3="-3.9170"
                        z3="3.4700"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.8554"
                        y3="-0.9444"
                        z3="1.7786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="AsMo6O22"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1002.5484000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-3;;;;3*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-5(15,16)25-2(9,10)24-3(11,12)26-6(17,18,22-1)29-7(19,20,23-1)28-4(13,14)27-5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;8;6;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOOO1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2864,-2.3733,2.6822;1.5462,-2.0104,2.954;.1902,2.1275,-2.6766;.56,.6767,-3.55;-3.3924,.5623,-3.4418;2.5516,2.319,-.2369;4.0425,1.6306,-.7953;-1.5585,-2.5311,-.8498;-2.8329,.4778,-1.794;-2.9127,-1.4799,-1.7227;2.3799,-.2617,2.384;-.0971,-2.5078,-1.7764;.5211,-.4701,1.3477;-1.3433,-.236,-.3044;.7352,1.194,-.5801;-.9173,1.7092,1.3658;-.2973,.6359,.5254;-2.264,-4.0908,-1.1578;-4.1306,1.0699,-.8147;2.3734,1.4347,1.4788;1.7986,2.8943,-1.9768;-.1581,3.3239,-3.8914;-1.5594,1.9369,-1.8918;-1.2616,-1.2842,3.6179;2.6599,.3177,3.9987;-1.1524,-2.7309,1.0091;2.8891,3.9138,.3687;-.4338,-3.917,3.47;3.8554,-.9444,1.7786;/R:/0/N:17,8,1,3,9,11,6,16,12,18,24,28,4,22,5,19,25,29,7,27,14,13,15,26,10,2,23,21,20/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2743" startLine="2741">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2747" startLine="2745">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2756" startLine="2749">
                     <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="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 11:41:13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 11:41:14</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="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 11:41:11</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>
            </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">-8.80050838</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27680959</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">0.06196140</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">0.27680959</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06196140</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21592385</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">0.05802379</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="Mo"
                                 id="a1"
                                 x3="-0.255103"
                                 y3="-2.426493"
                                 z3="2.714535"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.582887"
                                 y3="-2.048134"
                                 z3="2.950833"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.22077"
                                 y3="2.166751"
                                 z3="-2.704674"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.634511"
                                 y3="0.734779"
                                 z3="-3.589224"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.344897"
                                 y3="0.489767"
                                 z3="-3.547868"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.577142"
                                 y3="2.355859"
                                 z3="-0.245062"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.072043"
                                 y3="1.684195"
                                 z3="-0.812728"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.631636"
                                 y3="-2.552701"
                                 z3="-0.811737"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.850939"
                                 y3="0.446706"
                                 z3="-1.87752"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.962097"
                                 y3="-1.508547"
                                 z3="-1.736136"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.40189"
                                 y3="-0.2873"
                                 z3="2.377452"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.166503"
                                 y3="-2.551733"
                                 z3="-1.733054"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.54077"
                                 y3="-0.520314"
                                 z3="1.419165"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.459928"
                                 y3="-0.252784"
                                 z3="-0.30877"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.77096"
                                 y3="1.258438"
                                 z3="-0.613396"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.015728"
                                 y3="1.925129"
                                 z3="1.578398"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.335796"
                                 y3="0.69726"
                                 z3="0.594953"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.336177"
                                 y3="-4.116832"
                                 z3="-1.100737"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.176381"
                                 y3="1.083369"
                                 z3="-0.965474"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.392161"
                                 y3="1.417588"
                                 z3="1.457767"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.812742"
                                 y3="2.95225"
                                 z3="-1.976989"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.135117"
                                 y3="3.366604"
                                 z3="-3.914078"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.549005"
                                 y3="1.90007"
                                 z3="-1.959228"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.210729"
                                 y3="-1.351403"
                                 z3="3.686705"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.721977"
                                 y3="0.280223"
                                 z3="3.988967"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.172045"
                                 y3="-2.747069"
                                 z3="1.047534"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.904184"
                                 y3="3.94146"
                                 z3="0.389763"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.386465"
                                 y3="-3.983695"
                                 z3="3.478531"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.861907"
                                 y3="-0.966832"
                                 z3="1.732493"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-3;;;;3*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-5(15,16)25-2(9,10)24-3(11,12)26-6(17,18,22-1)29-7(19,20,23-1)28-4(13,14)27-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;8;6;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOOO1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2551,-2.4265,2.7145;1.5829,-2.0481,2.9508;.2208,2.1668,-2.7047;.6345,.7348,-3.5892;-3.3449,.4898,-3.5479;2.5771,2.3559,-.2451;4.072,1.6842,-.8127;-1.6316,-2.5527,-.8117;-2.8509,.4467,-1.8775;-2.9621,-1.5085,-1.7361;2.4019,-.2873,2.3775;-.1665,-2.5517,-1.7331;.5408,-.5203,1.4192;-1.4599,-.2528,-.3088;.771,1.2584,-.6134;-1.0157,1.9251,1.5784;-.3358,.6973,.595;-2.3362,-4.1168,-1.1007;-4.1764,1.0834,-.9655;2.3922,1.4176,1.4578;1.8127,2.9522,-1.977;-.1351,3.3666,-3.9141;-1.549,1.9001,-1.9592;-1.2107,-1.3514,3.6867;2.722,.2802,3.989;-1.172,-2.7471,1.0475;2.9042,3.9415,.3898;-.3865,-3.9837,3.4785;3.8619,-.9668,1.7325;/R:/0/N:17,8,1,3,9,11,6,16,12,18,24,28,4,22,5,19,25,29,7,27,14,13,15,26,10,2,23,21,20/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1</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">-8.87014828</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08037726</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">0.01529007</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">0.08037726</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01529007</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02930125</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">0.01002671</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="Mo"
                                 id="a1"
                                 x3="-0.247364"
                                 y3="-2.437622"
                                 z3="2.719524"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.590975"
                                 y3="-2.054401"
                                 z3="2.955192"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.223017"
                                 y3="2.176877"
                                 z3="-2.710289"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.647096"
                                 y3="0.753661"
                                 z3="-3.602426"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.322431"
                                 y3="0.478432"
                                 z3="-3.562918"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.577318"
                                 y3="2.357645"
                                 z3="-0.246844"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.073963"
                                 y3="1.691447"
                                 z3="-0.815833"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.643859"
                                 y3="-2.553133"
                                 z3="-0.797499"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.847175"
                                 y3="0.44618"
                                 z3="-1.887153"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.968267"
                                 y3="-1.507853"
                                 z3="-1.732301"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.403784"
                                 y3="-0.288541"
                                 z3="2.378002"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.182678"
                                 y3="-2.558001"
                                 z3="-1.723296"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.540023"
                                 y3="-0.529535"
                                 z3="1.432595"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.481147"
                                 y3="-0.253481"
                                 z3="-0.302725"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.772247"
                                 y3="1.267985"
                                 z3="-0.625622"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.010168"
                                 y3="1.914106"
                                 z3="1.560329"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.344318"
                                 y3="0.706657"
                                 z3="0.59919"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.357683"
                                 y3="-4.114117"
                                 z3="-1.076565"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.180222"
                                 y3="1.094019"
                                 z3="-0.994775"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.386825"
                                 y3="1.412144"
                                 z3="1.45161"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.815802"
                                 y3="2.961463"
                                 z3="-1.97875"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.138313"
                                 y3="3.385311"
                                 z3="-3.908799"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.542722"
                                 y3="1.895152"
                                 z3="-1.964408"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.201839"
                                 y3="-1.370338"
                                 z3="3.700637"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.722449"
                                 y3="0.285987"
                                 z3="3.987454"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.172893"
                                 y3="-2.746373"
                                 z3="1.05784"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.899213"
                                 y3="3.939822"
                                 z3="0.398155"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.369406"
                                 y3="-3.997942"
                                 z3="3.477754"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.863173"
                                 y3="-0.968943"
                                 z3="1.732343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-3;;;;3*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-5(15,16)25-2(9,10)24-3(11,12)26-6(17,18,22-1)29-7(19,20,23-1)28-4(13,14)27-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;8;6;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOOO1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2474,-2.4376,2.7195;1.591,-2.0544,2.9552;.223,2.1769,-2.7103;.6471,.7537,-3.6024;-3.3224,.4784,-3.5629;2.5773,2.3576,-.2468;4.074,1.6914,-.8158;-1.6439,-2.5531,-.7975;-2.8472,.4462,-1.8872;-2.9683,-1.5079,-1.7323;2.4038,-.2885,2.378;-.1827,-2.558,-1.7233;.54,-.5295,1.4326;-1.4811,-.2535,-.3027;.7722,1.268,-.6256;-1.0102,1.9141,1.5603;-.3443,.7067,.5992;-2.3577,-4.1141,-1.0766;-4.1802,1.094,-.9948;2.3868,1.4121,1.4516;1.8158,2.9615,-1.9788;-.1383,3.3853,-3.9088;-1.5427,1.8952,-1.9644;-1.2018,-1.3703,3.7006;2.7224,.286,3.9875;-1.1729,-2.7464,1.0578;2.8992,3.9398,.3982;-.3694,-3.9979,3.4778;3.8632,-.9689,1.7323;/R:/0/N:17,8,1,3,9,11,6,16,12,18,24,28,4,22,5,19,25,29,7,27,14,13,15,26,10,2,23,21,20/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1</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">-8.87360275</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04171466</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">0.00799690</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">0.04171466</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00799690</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03513541</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">0.01153923</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="Mo"
                                 id="a1"
                                 x3="-0.236483"
                                 y3="-2.447313"
                                 z3="2.720282"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.601866"
                                 y3="-2.059026"
                                 z3="2.960941"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.224046"
                                 y3="2.183162"
                                 z3="-2.713267"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.653368"
                                 y3="0.769862"
                                 z3="-3.618796"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.287296"
                                 y3="0.467332"
                                 z3="-3.577803"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.57703"
                                 y3="2.353204"
                                 z3="-0.250116"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.075927"
                                 y3="1.689122"
                                 z3="-0.816984"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.654427"
                                 y3="-2.55124"
                                 z3="-0.783636"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.839685"
                                 y3="0.448225"
                                 z3="-1.893538"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.974199"
                                 y3="-1.50514"
                                 z3="-1.729001"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.40569"
                                 y3="-0.285882"
                                 z3="2.379712"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.199436"
                                 y3="-2.564408"
                                 z3="-1.719234"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.536546"
                                 y3="-0.533922"
                                 z3="1.447218"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.504683"
                                 y3="-0.253538"
                                 z3="-0.290986"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.770594"
                                 y3="1.274564"
                                 z3="-0.638117"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.00764"
                                 y3="1.906645"
                                 z3="1.538634"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.355636"
                                 y3="0.7189"
                                 z3="0.603679"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.382614"
                                 y3="-4.108146"
                                 z3="-1.050372"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.185275"
                                 y3="1.107776"
                                 z3="-1.027606"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.376341"
                                 y3="1.406609"
                                 z3="1.44446"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.823066"
                                 y3="2.963292"
                                 z3="-1.984797"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.147605"
                                 y3="3.40429"
                                 z3="-3.896356"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.533517"
                                 y3="1.889946"
                                 z3="-1.96074"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.193556"
                                 y3="-1.396121"
                                 z3="3.716952"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.716719"
                                 y3="0.298606"
                                 z3="3.987808"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.170649"
                                 y3="-2.741977"
                                 z3="1.065982"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.893336"
                                 y3="3.933787"
                                 z3="0.402696"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.343742"
                                 y3="-4.015584"
                                 z3="3.466093"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.867311"
                                 y3="-0.966418"
                                 z3="1.737313"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-3;;;;3*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-5(15,16)25-2(9,10)24-3(11,12)26-6(17,18,22-1)29-7(19,20,23-1)28-4(13,14)27-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;8;6;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOOO1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2365,-2.4473,2.7203;1.6019,-2.059,2.9609;.224,2.1832,-2.7133;.6534,.7699,-3.6188;-3.2873,.4673,-3.5778;2.577,2.3532,-.2501;4.0759,1.6891,-.817;-1.6544,-2.5512,-.7836;-2.8397,.4482,-1.8935;-2.9742,-1.5051,-1.729;2.4057,-.2859,2.3797;-.1994,-2.5644,-1.7192;.5365,-.5339,1.4472;-1.5047,-.2535,-.291;.7706,1.2746,-.6381;-1.0076,1.9066,1.5386;-.3556,.7189,.6037;-2.3826,-4.1081,-1.0504;-4.1853,1.1078,-1.0276;2.3763,1.4066,1.4445;1.8231,2.9633,-1.9848;-.1476,3.4043,-3.8964;-1.5335,1.8899,-1.9607;-1.1936,-1.3961,3.717;2.7167,.2986,3.9878;-1.1706,-2.742,1.066;2.8933,3.9338,.4027;-.3437,-4.0156,3.4661;3.8673,-.9664,1.7373;/R:/0/N:17,8,1,3,9,11,6,16,12,18,24,28,4,22,5,19,25,29,7,27,14,13,15,26,10,2,23,21,20/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1</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">-8.87508777</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00657046</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">0.00189216</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">0.00657046</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189216</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02045345</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">0.00613721</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="Mo"
                                 id="a1"
                                 x3="-0.23053"
                                 y3="-2.447817"
                                 z3="2.716224"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.607245"
                                 y3="-2.057786"
                                 z3="2.962607"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.22425"
                                 y3="2.180845"
                                 z3="-2.710559"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.647254"
                                 y3="0.771943"
                                 z3="-3.626059"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.266842"
                                 y3="0.465137"
                                 z3="-3.581406"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.578148"
                                 y3="2.347083"
                                 z3="-0.252562"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.078132"
                                 y3="1.680914"
                                 z3="-0.813893"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.657051"
                                 y3="-2.549979"
                                 z3="-0.782109"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.835292"
                                 y3="0.450233"
                                 z3="-1.89271"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.976582"
                                 y3="-1.50369"
                                 z3="-1.729456"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.406928"
                                 y3="-0.281623"
                                 z3="2.38158"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.206185"
                                 y3="-2.5689"
                                 z3="-1.724272"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.534082"
                                 y3="-0.531243"
                                 z3="1.452047"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.512171"
                                 y3="-0.254635"
                                 z3="-0.284629"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.769332"
                                 y3="1.272984"
                                 z3="-0.641526"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.013618"
                                 y3="1.914489"
                                 z3="1.53459"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.360252"
                                 y3="0.722687"
                                 z3="0.603853"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.39401"
                                 y3="-4.104107"
                                 z3="-1.041027"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.188144"
                                 y3="1.112594"
                                 z3="-1.039777"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.369431"
                                 y3="1.405769"
                                 z3="1.441902"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.830448"
                                 y3="2.955622"
                                 z3="-1.990928"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.15603"
                                 y3="3.409102"
                                 z3="-3.883645"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.528394"
                                 y3="1.887855"
                                 z3="-1.949592"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.191535"
                                 y3="-1.408769"
                                 z3="3.722117"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.709224"
                                 y3="0.308151"
                                 z3="3.989272"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.168027"
                                 y3="-2.73725"
                                 z3="1.065042"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.892201"
                                 y3="3.928777"
                                 z3="0.398603"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.329173"
                                 y3="-4.022094"
                                 z3="3.451083"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.872559"
                                 y3="-0.959682"
                                 z3="1.745648"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-3;;;;3*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-5(15,16)25-2(9,10)24-3(11,12)26-6(17,18,22-1)29-7(19,20,23-1)28-4(13,14)27-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;8;6;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOOO1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2305,-2.4478,2.7162;1.6072,-2.0578,2.9626;.2243,2.1808,-2.7106;.6473,.7719,-3.6261;-3.2668,.4651,-3.5814;2.5781,2.3471,-.2526;4.0781,1.6809,-.8139;-1.6571,-2.55,-.7821;-2.8353,.4502,-1.8927;-2.9766,-1.5037,-1.7295;2.4069,-.2816,2.3816;-.2062,-2.5689,-1.7243;.5341,-.5312,1.452;-1.5122,-.2546,-.2846;.7693,1.273,-.6415;-1.0136,1.9145,1.5346;-.3603,.7227,.6039;-2.394,-4.1041,-1.041;-4.1881,1.1126,-1.0398;2.3694,1.4058,1.4419;1.8304,2.9556,-1.9909;-.156,3.4091,-3.8836;-1.5284,1.8879,-1.9496;-1.1915,-1.4088,3.7221;2.7092,.3082,3.9893;-1.168,-2.7372,1.065;2.8922,3.9288,.3986;-.3292,-4.0221,3.4511;3.8726,-.9597,1.7456;/R:/0/N:17,8,1,3,9,11,6,16,12,18,24,28,4,22,5,19,25,29,7,27,14,13,15,26,10,2,23,21,20/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1</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">-8.87535902</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00491767</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">0.00150702</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">0.00491767</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150702</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05864936</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">0.01993150</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="Mo"
                                 id="a1"
                                 x3="-0.210503"
                                 y3="-2.446439"
                                 z3="2.699791"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.625114"
                                 y3="-2.049834"
                                 z3="2.962995"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.227909"
                                 y3="2.169006"
                                 z3="-2.699003"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.624568"
                                 y3="0.772458"
                                 z3="-3.645428"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.208193"
                                 y3="0.46286"
                                 z3="-3.589423"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.583593"
                                 y3="2.330626"
                                 z3="-0.25807"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.089139"
                                 y3="1.657724"
                                 z3="-0.795256"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.670246"
                                 y3="-2.547631"
                                 z3="-0.781804"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.824996"
                                 y3="0.456745"
                                 z3="-1.888644"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.989594"
                                 y3="-1.498675"
                                 z3="-1.729364"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.411517"
                                 y3="-0.265365"
                                 z3="2.388942"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.233218"
                                 y3="-2.587884"
                                 z3="-1.745549"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.527112"
                                 y3="-0.5211"
                                 z3="1.464727"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.531894"
                                 y3="-0.260195"
                                 z3="-0.268889"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.767959"
                                 y3="1.265251"
                                 z3="-0.649341"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.030965"
                                 y3="1.93328"
                                 z3="1.518729"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.371833"
                                 y3="0.728731"
                                 z3="0.60091"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.434035"
                                 y3="-4.093261"
                                 z3="-1.01243"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.197415"
                                 y3="1.128435"
                                 z3="-1.073478"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.347102"
                                 y3="1.408602"
                                 z3="1.437756"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.857464"
                                 y3="2.924954"
                                 z3="-2.010775"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.179717"
                                 y3="3.418106"
                                 z3="-3.840996"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.512668"
                                 y3="1.88093"
                                 z3="-1.910545"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.183939"
                                 y3="-1.4476"
                                 z3="3.734991"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.682959"
                                 y3="0.33934"
                                 z3="3.99599"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.161334"
                                 y3="-2.721606"
                                 z3="1.057881"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.889356"
                                 y3="3.918042"
                                 z3="0.382571"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.281697"
                                 y3="-4.039824"
                                 z3="3.397247"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.893856"
                                 y3="-0.929062"
                                 z3="1.776884"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2105,-2.4464,2.6998;1.6251,-2.0498,2.963;.2279,2.169,-2.699;.6246,.7725,-3.6454;-3.2082,.4629,-3.5894;2.5836,2.3306,-.2581;4.0891,1.6577,-.7953;-1.6702,-2.5476,-.7818;-2.825,.4567,-1.8886;-2.9896,-1.4987,-1.7294;2.4115,-.2654,2.3889;-.2332,-2.5879,-1.7455;.5271,-.5211,1.4647;-1.5319,-.2602,-.2689;.768,1.2653,-.6493;-1.031,1.9333,1.5187;-.3718,.7287,.6009;-2.434,-4.0933,-1.0124;-4.1974,1.1284,-1.0735;2.3471,1.4086,1.4378;1.8575,2.925,-2.0108;-.1797,3.4181,-3.841;-1.5127,1.8809,-1.9105;-1.1839,-1.4476,3.735;2.683,.3393,3.996;-1.1613,-2.7216,1.0579;2.8894,3.918,.3826;-.2817,-4.0398,3.3972;3.8939,-.9291,1.7769;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</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">-8.87578487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00678614</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">0.00167433</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">0.00678614</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00167433</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02049443</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">0.00747144</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="Mo"
                                 id="a1"
                                 x3="-0.203713"
                                 y3="-2.442859"
                                 z3="2.692998"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.631927"
                                 y3="-2.044989"
                                 z3="2.959378"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.229652"
                                 y3="2.163231"
                                 z3="-2.691872"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.613276"
                                 y3="0.770883"
                                 z3="-3.649755"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.190698"
                                 y3="0.46358"
                                 z3="-3.593158"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.587292"
                                 y3="2.327031"
                                 z3="-0.258273"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.096555"
                                 y3="1.65316"
                                 z3="-0.783264"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.678476"
                                 y3="-2.547968"
                                 z3="-0.783411"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.825369"
                                 y3="0.457897"
                                 z3="-1.888481"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.99727"
                                 y3="-1.497843"
                                 z3="-1.729055"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.414343"
                                 y3="-0.259735"
                                 z3="2.391551"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.245764"
                                 y3="-2.597148"
                                 z3="-1.753938"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.5250"
                                 y3="-0.517239"
                                 z3="1.467647"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.537263"
                                 y3="-0.263157"
                                 z3="-0.267152"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.769641"
                                 y3="1.261018"
                                 z3="-0.650444"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.033994"
                                 y3="1.935078"
                                 z3="1.511393"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.374021"
                                 y3="0.727315"
                                 z3="0.598012"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.449503"
                                 y3="-4.091582"
                                 z3="-1.003467"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.204193"
                                 y3="1.132222"
                                 z3="-1.086208"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.340421"
                                 y3="1.412333"
                                 z3="1.438873"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.868771"
                                 y3="2.909704"
                                 z3="-2.016992"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.184188"
                                 y3="3.420383"
                                 z3="-3.822946"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.510339"
                                 y3="1.878743"
                                 z3="-1.895366"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.179242"
                                 y3="-1.457856"
                                 z3="3.739267"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.674732"
                                 y3="0.348579"
                                 z3="3.998745"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.16133"
                                 y3="-2.714741"
                                 z3="1.054193"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.889495"
                                 y3="3.917462"
                                 z3="0.376178"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.265066"
                                 y3="-4.042775"
                                 z3="3.376753"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.904722"
                                 y3="-0.914115"
                                 z3="1.789213"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2037,-2.4429,2.693;1.6319,-2.045,2.9594;.2297,2.1632,-2.6919;.6133,.7709,-3.6498;-3.1907,.4636,-3.5932;2.5873,2.327,-.2583;4.0966,1.6532,-.7833;-1.6785,-2.548,-.7834;-2.8254,.4579,-1.8885;-2.9973,-1.4978,-1.7291;2.4143,-.2597,2.3916;-.2458,-2.5971,-1.7539;.525,-.5172,1.4676;-1.5373,-.2632,-.2672;.7696,1.261,-.6504;-1.034,1.9351,1.5114;-.374,.7273,.598;-2.4495,-4.0916,-1.0035;-4.2042,1.1322,-1.0862;2.3404,1.4123,1.4389;1.8688,2.9097,-2.017;-.1842,3.4204,-3.8229;-1.5103,1.8787,-1.8954;-1.1792,-1.4579,3.7393;2.6747,.3486,3.9987;-1.1613,-2.7147,1.0542;2.8895,3.9175,.3762;-.2651,-4.0428,3.3768;3.9047,-.9141,1.7892;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</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">-8.87593815</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00723853</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">0.00160357</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">0.00723853</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160357</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05094198</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">0.01943346</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="Mo"
                                 id="a1"
                                 x3="-0.188535"
                                 y3="-2.428463"
                                 z3="2.676108"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.650086"
                                 y3="-2.031305"
                                 z3="2.943212"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.232161"
                                 y3="2.14797"
                                 z3="-2.668836"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.578233"
                                 y3="0.766837"
                                 z3="-3.6562"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.1490"
                                 y3="0.465022"
                                 z3="-3.607193"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.598917"
                                 y3="2.321494"
                                 z3="-0.255741"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.119749"
                                 y3="1.648371"
                                 z3="-0.746371"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.703818"
                                 y3="-2.550259"
                                 z3="-0.787318"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.831998"
                                 y3="0.457931"
                                 z3="-1.893338"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.019147"
                                 y3="-1.497643"
                                 z3="-1.728051"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.423713"
                                 y3="-0.248828"
                                 z3="2.396266"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.279281"
                                 y3="-2.622402"
                                 z3="-1.770196"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.519556"
                                 y3="-0.508683"
                                 z3="1.472261"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.54763"
                                 y3="-0.270918"
                                 z3="-0.270102"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.775891"
                                 y3="1.248743"
                                 z3="-0.651012"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.036624"
                                 y3="1.932388"
                                 z3="1.493768"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.3774"
                                 y3="0.719197"
                                 z3="0.589272"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.487766"
                                 y3="-4.091087"
                                 z3="-0.9819"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.227817"
                                 y3="1.136823"
                                 z3="-1.124993"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.326975"
                                 y3="1.424241"
                                 z3="1.445266"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.897921"
                                 y3="2.864606"
                                 z3="-2.029391"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.186441"
                                 y3="3.428697"
                                 z3="-3.772004"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.512631"
                                 y3="1.875217"
                                 z3="-1.858598"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.162796"
                                 y3="-1.475119"
                                 z3="3.751463"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.659764"
                                 y3="0.365247"
                                 z3="4.004138"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.166966"
                                 y3="-2.695722"
                                 z3="1.046311"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.890764"
                                 y3="3.920395"
                                 z3="0.361067"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.226089"
                                 y3="-4.043252"
                                 z3="3.326363"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.935607"
                                 y3="-0.872886"
                                 z3="1.816171"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1885,-2.4285,2.6761;1.6501,-2.0313,2.9432;.2322,2.148,-2.6688;.5782,.7668,-3.6562;-3.149,.465,-3.6072;2.5989,2.3215,-.2557;4.1197,1.6484,-.7464;-1.7038,-2.5503,-.7873;-2.832,.4579,-1.8933;-3.0191,-1.4976,-1.7281;2.4237,-.2488,2.3963;-.2793,-2.6224,-1.7702;.5196,-.5087,1.4723;-1.5476,-.2709,-.2701;.7759,1.2487,-.651;-1.0366,1.9324,1.4938;-.3774,.7192,.5893;-2.4878,-4.0911,-.9819;-4.2278,1.1368,-1.125;2.327,1.4242,1.4453;1.8979,2.8646,-2.0294;-.1864,3.4287,-3.772;-1.5126,1.8752,-1.8586;-1.1628,-1.4751,3.7515;2.6598,.3652,4.0041;-1.167,-2.6957,1.0463;2.8908,3.9204,.3611;-.2261,-4.0433,3.3264;3.9356,-.8729,1.8162;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</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">-8.87622130</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00551481</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">0.00143388</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">0.00551481</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00143388</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02411352</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">0.00762097</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="Mo"
                                 id="a1"
                                 x3="-0.192536"
                                 y3="-2.42044"
                                 z3="2.67965"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.651902"
                                 y3="-2.032569"
                                 z3="2.934674"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.225282"
                                 y3="2.154077"
                                 z3="-2.660013"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.563281"
                                 y3="0.779102"
                                 z3="-3.658517"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.137964"
                                 y3="0.456317"
                                 z3="-3.621664"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.602526"
                                 y3="2.322744"
                                 z3="-0.253087"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.125589"
                                 y3="1.653311"
                                 z3="-0.742538"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.708534"
                                 y3="-2.552406"
                                 z3="-0.782218"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.835475"
                                 y3="0.451472"
                                 z3="-1.905707"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.018346"
                                 y3="-1.50239"
                                 z3="-1.730377"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.42785"
                                 y3="-0.257354"
                                 z3="2.392044"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.277952"
                                 y3="-2.626144"
                                 z3="-1.755851"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.517279"
                                 y3="-0.51166"
                                 z3="1.470893"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.545649"
                                 y3="-0.27099"
                                 z3="-0.278728"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.775504"
                                 y3="1.247588"
                                 z3="-0.650451"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.03205"
                                 y3="1.926171"
                                 z3="1.496675"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.377169"
                                 y3="0.715413"
                                 z3="0.58865"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.486784"
                                 y3="-4.096155"
                                 z3="-0.977925"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.239638"
                                 y3="1.125905"
                                 z3="-1.149107"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.333377"
                                 y3="1.422828"
                                 z3="1.447662"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.899438"
                                 y3="2.858624"
                                 z3="-2.024808"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.180027"
                                 y3="3.447041"
                                 z3="-3.754308"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.525772"
                                 y3="1.880218"
                                 z3="-1.860322"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.155676"
                                 y3="-1.460437"
                                 z3="3.758533"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.671843"
                                 y3="0.354713"
                                 z3="3.999514"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.177904"
                                 y3="-2.692106"
                                 z3="1.054199"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.893221"
                                 y3="3.921776"
                                 z3="0.364175"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.229892"
                                 y3="-4.032959"
                                 z3="3.334937"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.939678"
                                 y3="-0.875081"
                                 z3="1.804433"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1925,-2.4204,2.6797;1.6519,-2.0326,2.9347;.2253,2.1541,-2.66;.5633,.7791,-3.6585;-3.138,.4563,-3.6217;2.6025,2.3227,-.2531;4.1256,1.6533,-.7425;-1.7085,-2.5524,-.7822;-2.8355,.4515,-1.9057;-3.0183,-1.5024,-1.7304;2.4278,-.2574,2.392;-.278,-2.6261,-1.7559;.5173,-.5117,1.4709;-1.5456,-.271,-.2787;.7755,1.2476,-.6505;-1.032,1.9262,1.4967;-.3772,.7154,.5887;-2.4868,-4.0962,-.9779;-4.2396,1.1259,-1.1491;2.3334,1.4228,1.4477;1.8994,2.8586,-2.0248;-.18,3.447,-3.7543;-1.5258,1.8802,-1.8603;-1.1557,-1.4604,3.7585;2.6718,.3547,3.9995;-1.1779,-2.6921,1.0542;2.8932,3.9218,.3642;-.2299,-4.033,3.3349;3.9397,-.8751,1.8044;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87636885</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00583398</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">0.00123122</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">0.00583398</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123122</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04394767</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">0.01335849</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="Mo"
                                 id="a1"
                                 x3="-0.198596"
                                 y3="-2.40759"
                                 z3="2.685275"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.655696"
                                 y3="-2.036888"
                                 z3="2.923387"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.21112"
                                 y3="2.166602"
                                 z3="-2.646624"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.534698"
                                 y3="0.804609"
                                 z3="-3.667165"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.108812"
                                 y3="0.440214"
                                 z3="-3.646178"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.607942"
                                 y3="2.319962"
                                 z3="-0.251625"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.133062"
                                 y3="1.654307"
                                 z3="-0.741223"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.712211"
                                 y3="-2.555073"
                                 z3="-0.772044"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.83555"
                                 y3="0.44139"
                                 z3="-1.926068"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.013347"
                                 y3="-1.509825"
                                 z3="-1.735909"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.434358"
                                 y3="-0.271756"
                                 z3="2.385287"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.271608"
                                 y3="-2.629729"
                                 z3="-1.72997"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.513585"
                                 y3="-0.517292"
                                 z3="1.469417"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.543199"
                                 y3="-0.270656"
                                 z3="-0.290036"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.770498"
                                 y3="1.247237"
                                 z3="-0.651779"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.030701"
                                 y3="1.91949"
                                 z3="1.503603"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.3800"
                                 y3="0.712177"
                                 z3="0.589327"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.482313"
                                 y3="-4.103024"
                                 z3="-0.967962"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.256168"
                                 y3="1.107309"
                                 z3="-1.193054"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.341578"
                                 y3="1.416275"
                                 z3="1.447453"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.902631"
                                 y3="2.848711"
                                 z3="-2.020022"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.177986"
                                 y3="3.483355"
                                 z3="-3.718633"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.544827"
                                 y3="1.889191"
                                 z3="-1.861061"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.144503"
                                 y3="-1.436701"
                                 z3="3.76917"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.690892"
                                 y3="0.339135"
                                 z3="3.991452"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.196164"
                                 y3="-2.685441"
                                 z3="1.069609"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.897201"
                                 y3="3.918365"
                                 z3="0.368788"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.236422"
                                 y3="-4.015562"
                                 z3="3.351023"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.944547"
                                 y3="-0.882181"
                                 z3="1.785983"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1986,-2.4076,2.6853;1.6557,-2.0369,2.9234;.2111,2.1666,-2.6466;.5347,.8046,-3.6672;-3.1088,.4402,-3.6462;2.6079,2.32,-.2516;4.1331,1.6543,-.7412;-1.7122,-2.5551,-.772;-2.8356,.4414,-1.9261;-3.0133,-1.5098,-1.7359;2.4344,-.2718,2.3853;-.2716,-2.6297,-1.73;.5136,-.5173,1.4694;-1.5432,-.2707,-.29;.7705,1.2472,-.6518;-1.0307,1.9195,1.5036;-.38,.7122,.5893;-2.4823,-4.103,-.968;-4.2562,1.1073,-1.1931;2.3416,1.4163,1.4475;1.9026,2.8487,-2.02;-.178,3.4834,-3.7186;-1.5448,1.8892,-1.8611;-1.1445,-1.4367,3.7692;2.6909,.3391,3.9915;-1.1962,-2.6854,1.0696;2.8972,3.9184,.3688;-.2364,-4.0156,3.351;3.9445,-.8822,1.786;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87649879</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00427872</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">0.00110869</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">0.00427872</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110869</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04896840</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">0.01629266</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="Mo"
                                 id="a1"
                                 x3="-0.20539"
                                 y3="-2.392926"
                                 z3="2.691439"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.658379"
                                 y3="-2.043529"
                                 z3="2.918833"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.193272"
                                 y3="2.187322"
                                 z3="-2.633328"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.502006"
                                 y3="0.845298"
                                 z3="-3.684686"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.066081"
                                 y3="0.419907"
                                 z3="-3.670031"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.614571"
                                 y3="2.310801"
                                 z3="-0.255217"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.138547"
                                 y3="1.644451"
                                 z3="-0.749185"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.709482"
                                 y3="-2.558824"
                                 z3="-0.76071"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.828684"
                                 y3="0.429687"
                                 z3="-1.945199"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.00261"
                                 y3="-1.520179"
                                 z3="-1.745155"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.441068"
                                 y3="-0.286343"
                                 z3="2.379294"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.25846"
                                 y3="-2.635497"
                                 z3="-1.7020"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.512334"
                                 y3="-0.523537"
                                 z3="1.466959"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.541646"
                                 y3="-0.271685"
                                 z3="-0.297652"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.760498"
                                 y3="1.251607"
                                 z3="-0.655225"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.037708"
                                 y3="1.913817"
                                 z3="1.511278"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.385434"
                                 y3="0.71119"
                                 z3="0.590232"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.473859"
                                 y3="-4.109604"
                                 z3="-0.954854"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.268995"
                                 y3="1.084234"
                                 z3="-1.240837"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.347297"
                                 y3="1.402451"
                                 z3="1.439438"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.906615"
                                 y3="2.842555"
                                 z3="-2.018646"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.192394"
                                 y3="3.532324"
                                 z3="-3.670915"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.559917"
                                 y3="1.896986"
                                 z3="-1.855293"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.136192"
                                 y3="-1.408138"
                                 z3="3.775793"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.708918"
                                 y3="0.32788"
                                 z3="3.982703"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.216781"
                                 y3="-2.677004"
                                 z3="1.088444"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.906949"
                                 y3="3.906304"
                                 z3="0.371947"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.248398"
                                 y3="-3.99461"
                                 z3="3.372558"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.946978"
                                 y3="-0.898327"
                                 z3="1.770434"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2054,-2.3929,2.6914;1.6584,-2.0435,2.9188;.1933,2.1873,-2.6333;.502,.8453,-3.6847;-3.0661,.4199,-3.67;2.6146,2.3108,-.2552;4.1385,1.6445,-.7492;-1.7095,-2.5588,-.7607;-2.8287,.4297,-1.9452;-3.0026,-1.5202,-1.7452;2.4411,-.2863,2.3793;-.2585,-2.6355,-1.702;.5123,-.5235,1.467;-1.5416,-.2717,-.2977;.7605,1.2516,-.6552;-1.0377,1.9138,1.5113;-.3854,.7112,.5902;-2.4739,-4.1096,-.9549;-4.269,1.0842,-1.2408;2.3473,1.4025,1.4394;1.9066,2.8426,-2.0186;-.1924,3.5323,-3.6709;-1.5599,1.897,-1.8553;-1.1362,-1.4081,3.7758;2.7089,.3279,3.9827;-1.2168,-2.677,1.0884;2.9069,3.9063,.3719;-.2484,-3.9946,3.3726;3.947,-.8983,1.7704;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87655350</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325557</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">0.00085855</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">0.00325557</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085855</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06678951</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">0.02105832</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="Mo"
                                 id="a1"
                                 x3="-0.216486"
                                 y3="-2.375401"
                                 z3="2.700765"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.654997"
                                 y3="-2.051371"
                                 z3="2.922404"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.173791"
                                 y3="2.223632"
                                 z3="-2.620698"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.473282"
                                 y3="0.911076"
                                 z3="-3.711435"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.021899"
                                 y3="0.393666"
                                 z3="-3.690443"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.623265"
                                 y3="2.299478"
                                 z3="-0.263735"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.141013"
                                 y3="1.627807"
                                 z3="-0.770713"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.701051"
                                 y3="-2.567966"
                                 z3="-0.748811"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.81663"
                                 y3="0.412645"
                                 z3="-1.962068"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.985097"
                                 y3="-1.537728"
                                 z3="-1.757367"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.447488"
                                 y3="-0.302384"
                                 z3="2.372566"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.237695"
                                 y3="-2.650985"
                                 z3="-1.669768"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.516447"
                                 y3="-0.532535"
                                 z3="1.457918"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.538101"
                                 y3="-0.277436"
                                 z3="-0.30455"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.748837"
                                 y3="1.263476"
                                 z3="-0.660115"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.048338"
                                 y3="1.901129"
                                 z3="1.517829"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.388908"
                                 y3="0.708237"
                                 z3="0.587333"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.462051"
                                 y3="-4.120448"
                                 z3="-0.939804"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.276643"
                                 y3="1.051951"
                                 z3="-1.284818"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.354852"
                                 y3="1.38108"
                                 z3="1.423312"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.907514"
                                 y3="2.850517"
                                 z3="-2.016455"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.221602"
                                 y3="3.599113"
                                 z3="-3.613275"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.57175"
                                 y3="1.901095"
                                 z3="-1.846969"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.132752"
                                 y3="-1.366036"
                                 z3="3.7749"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.727036"
                                 y3="0.319039"
                                 z3="3.971443"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.242324"
                                 y3="-2.668277"
                                 z3="1.110614"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.928274"
                                 y3="3.887712"
                                 z3="0.375786"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.275344"
                                 y3="-3.965904"
                                 z3="3.407752"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.945275"
                                 y3="-0.92857"
                                 z3="1.758824"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2165,-2.3754,2.7008;1.655,-2.0514,2.9224;.1738,2.2236,-2.6207;.4733,.9111,-3.7114;-3.0219,.3937,-3.6904;2.6233,2.2995,-.2637;4.141,1.6278,-.7707;-1.7011,-2.568,-.7488;-2.8166,.4126,-1.9621;-2.9851,-1.5377,-1.7574;2.4475,-.3024,2.3726;-.2377,-2.651,-1.6698;.5164,-.5325,1.4579;-1.5381,-.2774,-.3045;.7488,1.2635,-.6601;-1.0483,1.9011,1.5178;-.3889,.7082,.5873;-2.4621,-4.1204,-.9398;-4.2766,1.052,-1.2848;2.3549,1.3811,1.4233;1.9075,2.8505,-2.0165;-.2216,3.5991,-3.6133;-1.5717,1.9011,-1.847;-1.1328,-1.366,3.7749;2.727,.319,3.9714;-1.2423,-2.6683,1.1106;2.9283,3.8877,.3758;-.2753,-3.9659,3.4078;3.9453,-.9286,1.7588;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87654397</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00526018</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">0.00130071</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">0.00526018</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130071</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06379353</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">0.01844009</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="Mo"
                                 id="a1"
                                 x3="-0.228888"
                                 y3="-2.364156"
                                 z3="2.711042"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.644908"
                                 y3="-2.057707"
                                 z3="2.932108"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.162838"
                                 y3="2.26175"
                                 z3="-2.618037"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.467631"
                                 y3="0.974869"
                                 z3="-3.737483"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.002038"
                                 y3="0.372295"
                                 z3="-3.697776"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.628679"
                                 y3="2.294166"
                                 z3="-0.272468"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.136795"
                                 y3="1.614876"
                                 z3="-0.797659"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.690235"
                                 y3="-2.579758"
                                 z3="-0.740462"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.804872"
                                 y3="0.397134"
                                 z3="-1.96886"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.967115"
                                 y3="-1.555202"
                                 z3="-1.765362"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.449636"
                                 y3="-0.314226"
                                 z3="2.36671"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.216423"
                                 y3="-2.670568"
                                 z3="-1.643625"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.524877"
                                 y3="-0.543086"
                                 z3="1.443063"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.531666"
                                 y3="-0.285672"
                                 z3="-0.309715"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.740567"
                                 y3="1.279581"
                                 z3="-0.664127"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.056741"
                                 y3="1.88343"
                                 z3="1.523339"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.387758"
                                 y3="0.70394"
                                 z3="0.58167"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.451034"
                                 y3="-4.132335"
                                 z3="-0.929962"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.273642"
                                 y3="1.024496"
                                 z3="-1.299511"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.362412"
                                 y3="1.36126"
                                 z3="1.406271"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.90275"
                                 y3="2.874367"
                                 z3="-2.011474"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.250028"
                                 y3="3.655872"
                                 z3="-3.576162"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.575089"
                                 y3="1.900071"
                                 z3="-1.84779"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.135163"
                                 y3="-1.326319"
                                 z3="3.766459"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.739063"
                                 y3="0.313092"
                                 z3="3.961745"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.263779"
                                 y3="-2.665253"
                                 z3="1.127885"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.951737"
                                 y3="3.87279"
                                 z3="0.381404"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.309524"
                                 y3="-3.941014"
                                 z3="3.446883"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.937497"
                                 y3="-0.962081"
                                 z3="1.752314"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2289,-2.3642,2.711;1.6449,-2.0577,2.9321;.1628,2.2618,-2.618;.4676,.9749,-3.7375;-3.002,.3723,-3.6978;2.6287,2.2942,-.2725;4.1368,1.6149,-.7977;-1.6902,-2.5798,-.7405;-2.8049,.3971,-1.9689;-2.9671,-1.5552,-1.7654;2.4496,-.3142,2.3667;-.2164,-2.6706,-1.6436;.5249,-.5431,1.4431;-1.5317,-.2857,-.3097;.7406,1.2796,-.6641;-1.0567,1.8834,1.5233;-.3878,.7039,.5817;-2.451,-4.1323,-.93;-4.2736,1.0245,-1.2995;2.3624,1.3613,1.4063;1.9027,2.8744,-2.0115;-.25,3.6559,-3.5762;-1.5751,1.9001,-1.8478;-1.1352,-1.3263,3.7665;2.7391,.3131,3.9617;-1.2638,-2.6653,1.1279;2.9517,3.8728,.3814;-.3095,-3.941,3.4469;3.9375,-.9621,1.7523;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87656505</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00694069</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">0.00168538</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">0.00694069</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00168538</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01788775</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">0.00601218</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="Mo"
                                 id="a1"
                                 x3="-0.232928"
                                 y3="-2.36381"
                                 z3="2.714323"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.637608"
                                 y3="-2.055856"
                                 z3="2.938602"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.164275"
                                 y3="2.273425"
                                 z3="-2.621602"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.47667"
                                 y3="0.992757"
                                 z3="-3.745823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.009243"
                                 y3="0.370703"
                                 z3="-3.692163"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.629616"
                                 y3="2.296036"
                                 z3="-0.275513"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.131599"
                                 y3="1.609499"
                                 z3="-0.807876"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.686509"
                                 y3="-2.585357"
                                 z3="-0.741921"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.803577"
                                 y3="0.393261"
                                 z3="-1.964123"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.962158"
                                 y3="-1.561061"
                                 z3="-1.765858"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.447691"
                                 y3="-0.313127"
                                 z3="2.366425"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.209799"
                                 y3="-2.680231"
                                 z3="-1.640641"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.53034"
                                 y3="-0.546796"
                                 z3="1.433792"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.528468"
                                 y3="-0.2900"
                                 z3="-0.311354"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.740852"
                                 y3="1.287272"
                                 z3="-0.663612"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.056854"
                                 y3="1.873691"
                                 z3="1.524628"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.384213"
                                 y3="0.700981"
                                 z3="0.577836"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.448781"
                                 y3="-4.137358"
                                 z3="-0.931179"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.26938"
                                 y3="1.018375"
                                 z3="-1.286255"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.364171"
                                 y3="1.357751"
                                 z3="1.40121"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.898322"
                                 y3="2.887132"
                                 z3="-2.008812"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.256828"
                                 y3="3.667961"
                                 z3="-3.574859"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.573045"
                                 y3="1.896003"
                                 z3="-1.850953"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.138486"
                                 y3="-1.316498"
                                 z3="3.760806"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.736643"
                                 y3="0.315442"
                                 z3="3.961006"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.268631"
                                 y3="-2.667334"
                                 z3="1.128954"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.965552"
                                 y3="3.870594"
                                 z3="0.381128"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.322741"
                                 y3="-3.936929"
                                 z3="3.456759"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.933704"
                                 y3="-0.969915"
                                 z3="1.757493"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2329,-2.3638,2.7143;1.6376,-2.0559,2.9386;.1643,2.2734,-2.6216;.4767,.9928,-3.7458;-3.0092,.3707,-3.6922;2.6296,2.296,-.2755;4.1316,1.6095,-.8079;-1.6865,-2.5854,-.7419;-2.8036,.3933,-1.9641;-2.9622,-1.5611,-1.7659;2.4477,-.3131,2.3664;-.2098,-2.6802,-1.6406;.5303,-.5468,1.4338;-1.5285,-.29,-.3114;.7409,1.2873,-.6636;-1.0569,1.8737,1.5246;-.3842,.701,.5778;-2.4488,-4.1374,-.9312;-4.2694,1.0184,-1.2863;2.3642,1.3578,1.4012;1.8983,2.8871,-2.0088;-.2568,3.668,-3.5749;-1.573,1.896,-1.851;-1.1385,-1.3165,3.7608;2.7366,.3154,3.961;-1.2686,-2.6673,1.129;2.9656,3.8706,.3811;-.3227,-3.9369,3.4568;3.9337,-.9699,1.7575;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87664968</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395757</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">0.00123805</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">0.00395757</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123805</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03921724</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">0.01125682</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="Mo"
                                 id="a1"
                                 x3="-0.241683"
                                 y3="-2.356941"
                                 z3="2.720908"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.626724"
                                 y3="-2.051556"
                                 z3="2.943469"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.159034"
                                 y3="2.294601"
                                 z3="-2.617478"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.472315"
                                 y3="1.031974"
                                 z3="-3.761305"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.002211"
                                 y3="0.362636"
                                 z3="-3.694436"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.634365"
                                 y3="2.29604"
                                 z3="-0.281459"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.12508"
                                 y3="1.594117"
                                 z3="-0.824527"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.682494"
                                 y3="-2.594159"
                                 z3="-0.740897"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.802099"
                                 y3="0.383417"
                                 z3="-1.965604"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.95123"
                                 y3="-1.573872"
                                 z3="-1.770977"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.446611"
                                 y3="-0.315221"
                                 z3="2.363598"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.196085"
                                 y3="-2.695197"
                                 z3="-1.624032"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.535905"
                                 y3="-0.554334"
                                 z3="1.417775"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.523673"
                                 y3="-0.295788"
                                 z3="-0.31953"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.740197"
                                 y3="1.297962"
                                 z3="-0.662521"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.053794"
                                 y3="1.856685"
                                 z3="1.529526"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.379847"
                                 y3="0.694979"
                                 z3="0.572443"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.441674"
                                 y3="-4.14831"
                                 z3="-0.928219"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.27219"
                                 y3="0.999976"
                                 z3="-1.288915"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.369435"
                                 y3="1.351843"
                                 z3="1.393871"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.892504"
                                 y3="2.898223"
                                 z3="-2.004863"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.267727"
                                 y3="3.701518"
                                 z3="-3.549163"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58002"
                                 y3="1.892014"
                                 z3="-1.851453"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.137882"
                                 y3="-1.294908"
                                 z3="3.760124"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.736201"
                                 y3="0.315375"
                                 z3="3.957294"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.285143"
                                 y3="-2.66325"
                                 z3="1.135672"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.995728"
                                 y3="3.863863"
                                 z3="0.377373"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.343092"
                                 y3="-3.925075"
                                 z3="3.471496"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.932145"
                                 y3="-0.9800"
                                 z3="1.762252"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2417,-2.3569,2.7209;1.6267,-2.0516,2.9435;.159,2.2946,-2.6175;.4723,1.032,-3.7613;-3.0022,.3626,-3.6944;2.6344,2.296,-.2815;4.1251,1.5941,-.8245;-1.6825,-2.5942,-.7409;-2.8021,.3834,-1.9656;-2.9512,-1.5739,-1.771;2.4466,-.3152,2.3636;-.1961,-2.6952,-1.624;.5359,-.5543,1.4178;-1.5237,-.2958,-.3195;.7402,1.298,-.6625;-1.0538,1.8567,1.5295;-.3798,.695,.5724;-2.4417,-4.1483,-.9282;-4.2722,1,-1.2889;2.3694,1.3518,1.3939;1.8925,2.8982,-2.0049;-.2677,3.7015,-3.5492;-1.58,1.892,-1.8515;-1.1379,-1.2949,3.7601;2.7362,.3154,3.9573;-1.2851,-2.6633,1.1357;2.9957,3.8639,.3774;-.3431,-3.9251,3.4715;3.9321,-.98,1.7623;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87669541</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288622</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">0.00081836</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">0.00288622</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081836</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01086461</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">0.00263099</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="Mo"
                                 id="a1"
                                 x3="-0.242646"
                                 y3="-2.358927"
                                 z3="2.722197"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.62411"
                                 y3="-2.048932"
                                 z3="2.944484"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.158773"
                                 y3="2.295414"
                                 z3="-2.617687"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.471429"
                                 y3="1.03398"
                                 z3="-3.763012"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.003212"
                                 y3="0.361949"
                                 z3="-3.693429"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.634389"
                                 y3="2.295363"
                                 z3="-0.28322"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.119524"
                                 y3="1.584311"
                                 z3="-0.829159"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.680584"
                                 y3="-2.593708"
                                 z3="-0.74146"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.801972"
                                 y3="0.384397"
                                 z3="-1.964516"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.948095"
                                 y3="-1.574046"
                                 z3="-1.771451"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.444057"
                                 y3="-0.31245"
                                 z3="2.364149"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.192064"
                                 y3="-2.69298"
                                 z3="-1.621371"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.535958"
                                 y3="-0.555954"
                                 z3="1.414016"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.523232"
                                 y3="-0.294467"
                                 z3="-0.321167"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.739613"
                                 y3="1.300266"
                                 z3="-0.661472"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.051833"
                                 y3="1.855353"
                                 z3="1.533531"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.379685"
                                 y3="0.695268"
                                 z3="0.573746"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.437233"
                                 y3="-4.149187"
                                 z3="-0.929904"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.272683"
                                 y3="0.999381"
                                 z3="-1.287122"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.369239"
                                 y3="1.354214"
                                 z3="1.394575"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.891161"
                                 y3="2.898378"
                                 z3="-2.005393"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.268204"
                                 y3="3.703311"
                                 z3="-3.547603"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.581658"
                                 y3="1.892246"
                                 z3="-1.853185"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.137752"
                                 y3="-1.29853"
                                 z3="3.763988"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.730686"
                                 y3="0.317879"
                                 z3="3.958479"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.286981"
                                 y3="-2.662573"
                                 z3="1.13587"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.006592"
                                 y3="3.86187"
                                 z3="0.372795"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.343366"
                                 y3="-3.928964"
                                 z3="3.468595"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.931066"
                                 y3="-0.976254"
                                 z3="1.765148"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2426,-2.3589,2.7222;1.6241,-2.0489,2.9445;.1588,2.2954,-2.6177;.4714,1.034,-3.763;-3.0032,.3619,-3.6934;2.6344,2.2954,-.2832;4.1195,1.5843,-.8292;-1.6806,-2.5937,-.7415;-2.802,.3844,-1.9645;-2.9481,-1.574,-1.7715;2.4441,-.3125,2.3641;-.1921,-2.693,-1.6214;.536,-.556,1.414;-1.5232,-.2945,-.3212;.7396,1.3003,-.6615;-1.0518,1.8554,1.5335;-.3797,.6953,.5737;-2.4372,-4.1492,-.9299;-4.2727,.9994,-1.2871;2.3692,1.3542,1.3946;1.8912,2.8984,-2.0054;-.2682,3.7033,-3.5476;-1.5817,1.8922,-1.8532;-1.1378,-1.2985,3.764;2.7307,.3179,3.9585;-1.287,-2.6626,1.1359;3.0066,3.8619,.3728;-.3434,-3.929,3.4686;3.9311,-.9763,1.7651;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87673732</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00243727</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">0.00072207</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">0.00243727</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072207</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02729278</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">0.00689501</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="Mo"
                                 id="a1"
                                 x3="-0.243882"
                                 y3="-2.361566"
                                 z3="2.724017"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.620709"
                                 y3="-2.043907"
                                 z3="2.945606"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.156075"
                                 y3="2.298743"
                                 z3="-2.615085"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.462397"
                                 y3="1.043755"
                                 z3="-3.769285"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.996334"
                                 y3="0.356589"
                                 z3="-3.694474"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.635617"
                                 y3="2.290593"
                                 z3="-0.288275"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.107716"
                                 y3="1.557018"
                                 z3="-0.83891"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.676488"
                                 y3="-2.59246"
                                 z3="-0.740754"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.799973"
                                 y3="0.385839"
                                 z3="-1.964724"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.941056"
                                 y3="-1.575384"
                                 z3="-1.773383"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.439296"
                                 y3="-0.306691"
                                 z3="2.365483"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.183419"
                                 y3="-2.688512"
                                 z3="-1.613503"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.535622"
                                 y3="-0.559703"
                                 z3="1.405854"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.522998"
                                 y3="-0.291178"
                                 z3="-0.325134"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.736245"
                                 y3="1.305555"
                                 z3="-0.660647"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.049744"
                                 y3="1.853235"
                                 z3="1.542265"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.380885"
                                 y3="0.69633"
                                 z3="0.576696"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.427623"
                                 y3="-4.150944"
                                 z3="-0.929893"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.275601"
                                 y3="0.996199"
                                 z3="-1.292579"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.367259"
                                 y3="1.359035"
                                 z3="1.395643"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.891763"
                                 y3="2.895207"
                                 z3="-2.00875"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.273106"
                                 y3="3.713344"
                                 z3="-3.533486"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.586245"
                                 y3="1.894056"
                                 z3="-1.853469"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.135896"
                                 y3="-1.306965"
                                 z3="3.774325"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.717309"
                                 y3="0.324693"
                                 z3="3.960901"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.293255"
                                 y3="-2.657114"
                                 z3="1.138567"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.032747"
                                 y3="3.854044"
                                 z3="0.360721"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.341365"
                                 y3="-3.936465"
                                 z3="3.460133"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.930518"
                                 y3="-0.966735"
                                 z3="1.772562"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2439,-2.3616,2.724;1.6207,-2.0439,2.9456;.1561,2.2987,-2.6151;.4624,1.0438,-3.7693;-2.9963,.3566,-3.6945;2.6356,2.2906,-.2883;4.1077,1.557,-.8389;-1.6765,-2.5925,-.7408;-2.8,.3858,-1.9647;-2.9411,-1.5754,-1.7734;2.4393,-.3067,2.3655;-.1834,-2.6885,-1.6135;.5356,-.5597,1.4059;-1.523,-.2912,-.3251;.7362,1.3056,-.6606;-1.0497,1.8532,1.5423;-.3809,.6963,.5767;-2.4276,-4.1509,-.9299;-4.2756,.9962,-1.2926;2.3673,1.359,1.3956;1.8918,2.8952,-2.0088;-.2731,3.7133,-3.5335;-1.5862,1.8941,-1.8535;-1.1359,-1.307,3.7743;2.7173,.3247,3.9609;-1.2933,-2.6571,1.1386;3.0327,3.854,.3607;-.3414,-3.9365,3.4601;3.9305,-.9667,1.7726;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87680265</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197433</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">0.00071606</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">0.00197433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071606</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01656742</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">0.00455409</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="Mo"
                                 id="a1"
                                 x3="-0.242397"
                                 y3="-2.362033"
                                 z3="2.723009"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.622626"
                                 y3="-2.042421"
                                 z3="2.943447"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.154659"
                                 y3="2.299276"
                                 z3="-2.611887"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.454098"
                                 y3="1.049269"
                                 z3="-3.773299"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.987127"
                                 y3="0.351547"
                                 z3="-3.697144"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.636632"
                                 y3="2.286131"
                                 z3="-0.290277"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.103013"
                                 y3="1.540451"
                                 z3="-0.839743"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.67621"
                                 y3="-2.591353"
                                 z3="-0.738848"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.798468"
                                 y3="0.386527"
                                 z3="-1.966643"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.940024"
                                 y3="-1.576122"
                                 z3="-1.773745"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.437934"
                                 y3="-0.303608"
                                 z3="2.366024"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.181922"
                                 y3="-2.686288"
                                 z3="-1.609721"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.534646"
                                 y3="-0.560573"
                                 z3="1.403036"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.524082"
                                 y3="-0.288958"
                                 z3="-0.326875"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.733082"
                                 y3="1.307805"
                                 z3="-0.661505"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.051098"
                                 y3="1.8536"
                                 z3="1.545341"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.383034"
                                 y3="0.697364"
                                 z3="0.578009"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.425062"
                                 y3="-4.151157"
                                 z3="-0.926636"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.278437"
                                 y3="0.995116"
                                 z3="-1.302136"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.363403"
                                 y3="1.362634"
                                 z3="1.397272"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.896007"
                                 y3="2.88954"
                                 z3="-2.01192"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.275713"
                                 y3="3.719961"
                                 z3="-3.520423"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.588614"
                                 y3="1.896069"
                                 z3="-1.851508"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.132819"
                                 y3="-1.313754"
                                 z3="3.781024"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.709478"
                                 y3="0.329176"
                                 z3="3.961937"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.297721"
                                 y3="-2.651085"
                                 z3="1.141454"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.044822"
                                 y3="3.8489"
                                 z3="0.353724"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.334858"
                                 y3="-3.940586"
                                 z3="3.451845"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.932587"
                                 y3="-0.958819"
                                 z3="1.776607"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2424,-2.362,2.723;1.6226,-2.0424,2.9434;.1547,2.2993,-2.6119;.4541,1.0493,-3.7733;-2.9871,.3515,-3.6971;2.6366,2.2861,-.2903;4.103,1.5405,-.8397;-1.6762,-2.5914,-.7388;-2.7985,.3865,-1.9666;-2.94,-1.5761,-1.7737;2.4379,-.3036,2.366;-.1819,-2.6863,-1.6097;.5346,-.5606,1.403;-1.5241,-.289,-.3269;.7331,1.3078,-.6615;-1.0511,1.8536,1.5453;-.383,.6974,.578;-2.4251,-4.1512,-.9266;-4.2784,.9951,-1.3021;2.3634,1.3626,1.3973;1.896,2.8895,-2.0119;-.2757,3.72,-3.5204;-1.5886,1.8961,-1.8515;-1.1328,-1.3138,3.781;2.7095,.3292,3.9619;-1.2977,-2.6511,1.1415;3.0448,3.8489,.3537;-.3349,-3.9406,3.4518;3.9326,-.9588,1.7766;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87683151</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00175349</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">0.00058054</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">0.00175349</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058054</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01903513</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">0.00668714</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="Mo"
                                 id="a1"
                                 x3="-0.234967"
                                 y3="-2.364676"
                                 z3="2.717115"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.631284"
                                 y3="-2.041802"
                                 z3="2.936256"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.157864"
                                 y3="2.294074"
                                 z3="-2.60961"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.449545"
                                 y3="1.04762"
                                 z3="-3.77674"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.980177"
                                 y3="0.346632"
                                 z3="-3.698657"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.636948"
                                 y3="2.281791"
                                 z3="-0.289158"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.100785"
                                 y3="1.524706"
                                 z3="-0.829685"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.68216"
                                 y3="-2.590297"
                                 z3="-0.736641"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.798109"
                                 y3="0.388815"
                                 z3="-1.967836"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.947979"
                                 y3="-1.574947"
                                 z3="-1.769544"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.437123"
                                 y3="-0.296873"
                                 z3="2.367926"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.191002"
                                 y3="-2.686367"
                                 z3="-1.612768"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.534179"
                                 y3="-0.559338"
                                 z3="1.401757"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.526389"
                                 y3="-0.286728"
                                 z3="-0.327953"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.730005"
                                 y3="1.309188"
                                 z3="-0.663869"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.055651"
                                 y3="1.854946"
                                 z3="1.544364"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.38607"
                                 y3="0.698368"
                                 z3="0.577813"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.43291"
                                 y3="-4.149709"
                                 z3="-0.919167"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.279987"
                                 y3="1.000886"
                                 z3="-1.31094"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.352625"
                                 y3="1.371643"
                                 z3="1.402982"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.906221"
                                 y3="2.879065"
                                 z3="-2.016503"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.272022"
                                 y3="3.720648"
                                 z3="-3.509607"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58782"
                                 y3="1.897936"
                                 z3="-1.850415"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.125754"
                                 y3="-1.329558"
                                 z3="3.787804"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.696256"
                                 y3="0.337005"
                                 z3="3.965352"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.300848"
                                 y3="-2.642978"
                                 z3="1.143325"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.05141"
                                 y3="3.846443"
                                 z3="0.346683"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.315823"
                                 y3="-3.949408"
                                 z3="3.433878"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.93882"
                                 y3="-0.940475"
                                 z3="1.784256"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.235,-2.3647,2.7171;1.6313,-2.0418,2.9363;.1579,2.2941,-2.6096;.4495,1.0476,-3.7767;-2.9802,.3466,-3.6987;2.6369,2.2818,-.2892;4.1008,1.5247,-.8297;-1.6822,-2.5903,-.7366;-2.7981,.3888,-1.9678;-2.948,-1.5749,-1.7695;2.4371,-.2969,2.3679;-.191,-2.6864,-1.6128;.5342,-.5593,1.4018;-1.5264,-.2867,-.328;.73,1.3092,-.6639;-1.0557,1.8549,1.5444;-.3861,.6984,.5778;-2.4329,-4.1497,-.9192;-4.28,1.0009,-1.3109;2.3526,1.3716,1.403;1.9062,2.8791,-2.0165;-.272,3.7206,-3.5096;-1.5878,1.8979,-1.8504;-1.1258,-1.3296,3.7878;2.6963,.337,3.9654;-1.3008,-2.643,1.1433;3.0514,3.8464,.3467;-.3158,-3.9494,3.4339;3.9388,-.9405,1.7843;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87686775</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00121423</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">0.00038799</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">0.00121423</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00038799</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00988203</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">0.00363918</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="Mo"
                                 id="a1"
                                 x3="-0.230967"
                                 y3="-2.365875"
                                 z3="2.713742"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.6365"
                                 y3="-2.042819"
                                 z3="2.930446"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.160218"
                                 y3="2.2931"
                                 z3="-2.608992"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.449775"
                                 y3="1.049585"
                                 z3="-3.779719"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.978467"
                                 y3="0.342059"
                                 z3="-3.699796"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.636966"
                                 y3="2.28053"
                                 z3="-0.287609"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.099476"
                                 y3="1.517324"
                                 z3="-0.823169"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.686797"
                                 y3="-2.591214"
                                 z3="-0.73443"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.797939"
                                 y3="0.388658"
                                 z3="-1.96911"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.953609"
                                 y3="-1.575515"
                                 z3="-1.765942"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.436724"
                                 y3="-0.293903"
                                 z3="2.368317"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.197016"
                                 y3="-2.688574"
                                 z3="-1.612732"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.535342"
                                 y3="-0.55969"
                                 z3="1.398949"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.526433"
                                 y3="-0.286128"
                                 z3="-0.329833"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.728013"
                                 y3="1.311672"
                                 z3="-0.665221"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.058742"
                                 y3="1.853077"
                                 z3="1.544179"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.387195"
                                 y3="0.698118"
                                 z3="0.576743"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.438191"
                                 y3="-4.150486"
                                 z3="-0.913796"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.279698"
                                 y3="1.00352"
                                 z3="-1.314851"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.345742"
                                 y3="1.376704"
                                 z3="1.406389"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.91176"
                                 y3="2.875589"
                                 z3="-2.017549"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.267914"
                                 y3="3.723499"
                                 z3="-3.503921"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587508"
                                 y3="1.898693"
                                 z3="-1.852996"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.119792"
                                 y3="-1.335441"
                                 z3="3.790566"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.689514"
                                 y3="0.339441"
                                 z3="3.966931"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.305303"
                                 y3="-2.637818"
                                 z3="1.145865"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.055173"
                                 y3="3.845812"
                                 z3="0.344512"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.306408"
                                 y3="-3.952711"
                                 z3="3.426389"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.942177"
                                 y3="-0.930593"
                                 z3="1.787057"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.231,-2.3659,2.7137;1.6365,-2.0428,2.9304;.1602,2.2931,-2.609;.4498,1.0496,-3.7797;-2.9785,.3421,-3.6998;2.637,2.2805,-.2876;4.0995,1.5173,-.8232;-1.6868,-2.5912,-.7344;-2.7979,.3887,-1.9691;-2.9536,-1.5755,-1.7659;2.4367,-.2939,2.3683;-.197,-2.6886,-1.6127;.5353,-.5597,1.3989;-1.5264,-.2861,-.3298;.728,1.3117,-.6652;-1.0587,1.8531,1.5442;-.3872,.6981,.5767;-2.4382,-4.1505,-.9138;-4.2797,1.0035,-1.3149;2.3457,1.3767,1.4064;1.9118,2.8756,-2.0175;-.2679,3.7235,-3.5039;-1.5875,1.8987,-1.853;-1.1198,-1.3354,3.7906;2.6895,.3394,3.9669;-1.3053,-2.6378,1.1459;3.0552,3.8458,.3445;-.3064,-3.9527,3.4264;3.9422,-.9306,1.7871;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87687660</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126437</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">0.00045388</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">0.00126437</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045388</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00869719</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">0.00371084</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="Mo"
                                 id="a1"
                                 x3="-0.229378"
                                 y3="-2.365318"
                                 z3="2.71194"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.639935"
                                 y3="-2.045912"
                                 z3="2.923218"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.161989"
                                 y3="2.296764"
                                 z3="-2.608766"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.453523"
                                 y3="1.058049"
                                 z3="-3.784047"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.97827"
                                 y3="0.33494"
                                 z3="-3.702027"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.637138"
                                 y3="2.281655"
                                 z3="-0.285331"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.098434"
                                 y3="1.514292"
                                 z3="-0.81839"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.691782"
                                 y3="-2.594628"
                                 z3="-0.731022"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.797446"
                                 y3="0.385451"
                                 z3="-1.971618"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.958181"
                                 y3="-1.578689"
                                 z3="-1.76217"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.436759"
                                 y3="-0.294058"
                                 z3="2.366681"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.201443"
                                 y3="-2.694286"
                                 z3="-1.608116"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.538154"
                                 y3="-0.56185"
                                 z3="1.393176"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.524416"
                                 y3="-0.28688"
                                 z3="-0.33357"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726104"
                                 y3="1.316733"
                                 z3="-0.665782"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.061571"
                                 y3="1.847258"
                                 z3="1.545185"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.387143"
                                 y3="0.696766"
                                 z3="0.574546"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.442743"
                                 y3="-4.154212"
                                 z3="-0.907417"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.278316"
                                 y3="1.002849"
                                 z3="-1.318229"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.340416"
                                 y3="1.379359"
                                 z3="1.408508"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.914627"
                                 y3="2.877665"
                                 z3="-2.015439"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.263541"
                                 y3="3.73134"
                                 z3="-3.498183"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.588017"
                                 y3="1.898125"
                                 z3="-1.859412"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.11184"
                                 y3="-1.332571"
                                 z3="3.791611"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.68699"
                                 y3="0.336831"
                                 z3="3.966675"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.3140"
                                 y3="-2.632271"
                                 z3="1.150484"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.059108"
                                 y3="3.846291"
                                 z3="0.346126"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.303826"
                                 y3="-3.951276"
                                 z3="3.426581"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.944135"
                                 y3="-0.925808"
                                 z3="1.78521"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2294,-2.3653,2.7119;1.6399,-2.0459,2.9232;.162,2.2968,-2.6088;.4535,1.058,-3.784;-2.9783,.3349,-3.702;2.6371,2.2817,-.2853;4.0984,1.5143,-.8184;-1.6918,-2.5946,-.731;-2.7974,.3855,-1.9716;-2.9582,-1.5787,-1.7622;2.4368,-.2941,2.3667;-.2014,-2.6943,-1.6081;.5382,-.5618,1.3932;-1.5244,-.2869,-.3336;.7261,1.3167,-.6658;-1.0616,1.8473,1.5452;-.3871,.6968,.5745;-2.4427,-4.1542,-.9074;-4.2783,1.0028,-1.3182;2.3404,1.3794,1.4085;1.9146,2.8777,-2.0154;-.2635,3.7313,-3.4982;-1.588,1.8981,-1.8594;-1.1118,-1.3326,3.7916;2.687,.3368,3.9667;-1.314,-2.6323,1.1505;3.0591,3.8463,.3461;-.3038,-3.9513,3.4266;3.9441,-.9258,1.7852;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87687776</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165700</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">0.00048599</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">0.00165700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048599</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01390994</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">0.00547593</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="Mo"
                                 id="a1"
                                 x3="-0.226819"
                                 y3="-2.363728"
                                 z3="2.709108"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.64511"
                                 y3="-2.050231"
                                 z3="2.910642"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.16521"
                                 y3="2.300138"
                                 z3="-2.607719"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.459779"
                                 y3="1.067471"
                                 z3="-3.78863"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.975618"
                                 y3="0.324771"
                                 z3="-3.705606"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.637673"
                                 y3="2.284574"
                                 z3="-0.281155"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.098535"
                                 y3="1.51312"
                                 z3="-0.809438"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.70059"
                                 y3="-2.59944"
                                 z3="-0.726224"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.797001"
                                 y3="0.380809"
                                 z3="-1.975153"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.965412"
                                 y3="-1.582768"
                                 z3="-1.756488"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.437254"
                                 y3="-0.294451"
                                 z3="2.363268"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.209336"
                                 y3="-2.703505"
                                 z3="-1.601371"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.54098"
                                 y3="-0.563659"
                                 z3="1.385904"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.522416"
                                 y3="-0.287897"
                                 z3="-0.33852"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.724313"
                                 y3="1.32361"
                                 z3="-0.665204"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.065254"
                                 y3="1.8402"
                                 z3="1.546408"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.387519"
                                 y3="0.695587"
                                 z3="0.571733"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.451246"
                                 y3="-4.159586"
                                 z3="-0.897166"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.277209"
                                 y3="1.00283"
                                 z3="-1.325095"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.332519"
                                 y3="1.383464"
                                 z3="1.411872"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.91829"
                                 y3="2.879496"
                                 z3="-2.012053"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.257424"
                                 y3="3.739468"
                                 z3="-3.490768"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.588169"
                                 y3="1.895332"
                                 z3="-1.867661"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.09793"
                                 y3="-1.328462"
                                 z3="3.795267"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.684597"
                                 y3="0.331271"
                                 z3="3.965724"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.326369"
                                 y3="-2.62317"
                                 z3="1.156146"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.062857"
                                 y3="3.84868"
                                 z3="0.349655"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.301045"
                                 y3="-3.949976"
                                 z3="3.422785"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.947641"
                                 y3="-0.917339"
                                 z3="1.780158"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2268,-2.3637,2.7091;1.6451,-2.0502,2.9106;.1652,2.3001,-2.6077;.4598,1.0675,-3.7886;-2.9756,.3248,-3.7056;2.6377,2.2846,-.2812;4.0985,1.5131,-.8094;-1.7006,-2.5994,-.7262;-2.797,.3808,-1.9752;-2.9654,-1.5828,-1.7565;2.4373,-.2945,2.3633;-.2093,-2.7035,-1.6014;.541,-.5637,1.3859;-1.5224,-.2879,-.3385;.7243,1.3236,-.6652;-1.0653,1.8402,1.5464;-.3875,.6956,.5717;-2.4512,-4.1596,-.8972;-4.2772,1.0028,-1.3251;2.3325,1.3835,1.4119;1.9183,2.8795,-2.0121;-.2574,3.7395,-3.4908;-1.5882,1.8953,-1.8677;-1.0979,-1.3285,3.7953;2.6846,.3313,3.9657;-1.3264,-2.6232,1.1561;3.0629,3.8487,.3497;-.301,-3.95,3.4228;3.9476,-.9173,1.7802;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87688373</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00218249</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">0.00048774</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">0.00218249</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048774</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00986111</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">0.00348558</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="Mo"
                                 id="a1"
                                 x3="-0.225326"
                                 y3="-2.363139"
                                 z3="2.708237"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.647641"
                                 y3="-2.053738"
                                 z3="2.902171"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.167734"
                                 y3="2.300411"
                                 z3="-2.608124"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.466844"
                                 y3="1.067974"
                                 z3="-3.788211"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.972185"
                                 y3="0.319205"
                                 z3="-3.707502"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.637352"
                                 y3="2.288428"
                                 z3="-0.2777"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.099813"
                                 y3="1.518876"
                                 z3="-0.804114"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.706375"
                                 y3="-2.601672"
                                 z3="-0.723215"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.795683"
                                 y3="0.37892"
                                 z3="-1.976763"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.968475"
                                 y3="-1.583462"
                                 z3="-1.753349"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.437664"
                                 y3="-0.295942"
                                 z3="2.359471"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.21436"
                                 y3="-2.708664"
                                 z3="-1.596784"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.540946"
                                 y3="-0.563534"
                                 z3="1.383865"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.521841"
                                 y3="-0.287782"
                                 z3="-0.340089"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.723837"
                                 y3="1.32737"
                                 z3="-0.662891"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.067865"
                                 y3="1.838823"
                                 z3="1.547685"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.388543"
                                 y3="0.69654"
                                 z3="0.571641"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.457527"
                                 y3="-4.161998"
                                 z3="-0.891358"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.275856"
                                 y3="1.00457"
                                 z3="-1.329865"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.329312"
                                 y3="1.384961"
                                 z3="1.41358"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.918226"
                                 y3="2.881958"
                                 z3="-2.009103"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.255059"
                                 y3="3.738833"
                                 z3="-3.492615"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.586696"
                                 y3="1.892493"
                                 z3="-1.872689"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.088069"
                                 y3="-1.325797"
                                 z3="3.798944"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.686686"
                                 y3="0.324196"
                                 z3="3.963851"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.332876"
                                 y3="-2.619519"
                                 z3="1.158921"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.059987"
                                 y3="3.852429"
                                 z3="0.354938"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.302065"
                                 y3="-3.950097"
                                 z3="3.419973"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.94816"
                                 y3="-0.91403"
                                 z3="1.771515"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2253,-2.3631,2.7082;1.6476,-2.0537,2.9022;.1677,2.3004,-2.6081;.4668,1.068,-3.7882;-2.9722,.3192,-3.7075;2.6374,2.2884,-.2777;4.0998,1.5189,-.8041;-1.7064,-2.6017,-.7232;-2.7957,.3789,-1.9768;-2.9685,-1.5835,-1.7533;2.4377,-.2959,2.3595;-.2144,-2.7087,-1.5968;.5409,-.5635,1.3839;-1.5218,-.2878,-.3401;.7238,1.3274,-.6629;-1.0679,1.8388,1.5477;-.3885,.6965,.5716;-2.4575,-4.162,-.8914;-4.2759,1.0046,-1.3299;2.3293,1.385,1.4136;1.9182,2.882,-2.0091;-.2551,3.7388,-3.4926;-1.5867,1.8925,-1.8727;-1.0881,-1.3258,3.7989;2.6867,.3242,3.9639;-1.3329,-2.6195,1.1589;3.06,3.8524,.3549;-.3021,-3.9501,3.42;3.9482,-.914,1.7715;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87689043</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00198512</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">0.00037126</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">0.00198512</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037126</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01422421</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">0.00518889</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="Mo"
                                 id="a1"
                                 x3="-0.223594"
                                 y3="-2.361763"
                                 z3="2.70768"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.650914"
                                 y3="-2.059499"
                                 z3="2.890393"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.170442"
                                 y3="2.301841"
                                 z3="-2.608403"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.475971"
                                 y3="1.070033"
                                 z3="-3.787579"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.963786"
                                 y3="0.30994"
                                 z3="-3.711031"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.636822"
                                 y3="2.293751"
                                 z3="-0.2731"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.101982"
                                 y3="1.528467"
                                 z3="-0.798007"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.713858"
                                 y3="-2.604521"
                                 z3="-0.718118"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.792688"
                                 y3="0.376076"
                                 z3="-1.97973"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.97144"
                                 y3="-1.584572"
                                 z3="-1.749678"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.438626"
                                 y3="-0.299319"
                                 z3="2.35324"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.220638"
                                 y3="-2.716283"
                                 z3="-1.589103"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.540012"
                                 y3="-0.563274"
                                 z3="1.38191"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.521193"
                                 y3="-0.287287"
                                 z3="-0.342085"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.722803"
                                 y3="1.33262"
                                 z3="-0.659616"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.072131"
                                 y3="1.83787"
                                 z3="1.549463"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.390444"
                                 y3="0.698391"
                                 z3="0.571923"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.466429"
                                 y3="-4.164831"
                                 z3="-0.882048"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.274221"
                                 y3="1.0062"
                                 z3="-1.339735"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.326115"
                                 y3="1.385613"
                                 z3="1.415134"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.917634"
                                 y3="2.886146"
                                 z3="-2.004886"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.253873"
                                 y3="3.739001"
                                 z3="-3.494306"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58451"
                                 y3="1.888742"
                                 z3="-1.878755"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.074291"
                                 y3="-1.321252"
                                 z3="3.804676"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.691494"
                                 y3="0.31284"
                                 z3="3.960126"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.342251"
                                 y3="-2.614175"
                                 z3="1.163707"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.054549"
                                 y3="3.85736"
                                 z3="0.363449"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.30473"
                                 y3="-3.949329"
                                 z3="3.417608"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.948114"
                                 y3="-0.912176"
                                 z3="1.75729"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2236,-2.3618,2.7077;1.6509,-2.0595,2.8904;.1704,2.3018,-2.6084;.476,1.07,-3.7876;-2.9638,.3099,-3.711;2.6368,2.2938,-.2731;4.102,1.5285,-.798;-1.7139,-2.6045,-.7181;-2.7927,.3761,-1.9797;-2.9714,-1.5846,-1.7497;2.4386,-.2993,2.3532;-.2206,-2.7163,-1.5891;.54,-.5633,1.3819;-1.5212,-.2873,-.3421;.7228,1.3326,-.6596;-1.0721,1.8379,1.5495;-.3904,.6984,.5719;-2.4664,-4.1648,-.882;-4.2742,1.0062,-1.3397;2.3261,1.3856,1.4151;1.9176,2.8861,-2.0049;-.2539,3.739,-3.4943;-1.5845,1.8887,-1.8788;-1.0743,-1.3213,3.8047;2.6915,.3128,3.9601;-1.3423,-2.6142,1.1637;3.0545,3.8574,.3634;-.3047,-3.9493,3.4176;3.9481,-.9122,1.7573;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87688706</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165461</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">0.00036704</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">0.00165461</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036704</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00847505</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">0.00311163</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="Mo"
                                 id="a1"
                                 x3="-0.221191"
                                 y3="-2.361342"
                                 z3="2.706465"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.654162"
                                 y3="-2.062438"
                                 z3="2.883124"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.172001"
                                 y3="2.302414"
                                 z3="-2.608064"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.479138"
                                 y3="1.071743"
                                 z3="-3.78806"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.956353"
                                 y3="0.303526"
                                 z3="-3.713221"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.636556"
                                 y3="2.295758"
                                 z3="-0.270792"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.10258"
                                 y3="1.530863"
                                 z3="-0.793765"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.718727"
                                 y3="-2.605889"
                                 z3="-0.714682"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.790709"
                                 y3="0.374937"
                                 z3="-1.98154"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.974126"
                                 y3="-1.585126"
                                 z3="-1.747008"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.439058"
                                 y3="-0.299914"
                                 z3="2.350435"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.225616"
                                 y3="-2.72113"
                                 z3="-1.585534"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.539338"
                                 y3="-0.562984"
                                 z3="1.380611"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.521046"
                                 y3="-0.286617"
                                 z3="-0.343661"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721747"
                                 y3="1.335635"
                                 z3="-0.658444"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.075348"
                                 y3="1.837362"
                                 z3="1.549979"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.391829"
                                 y3="0.699371"
                                 z3="0.571891"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.473092"
                                 y3="-4.16575"
                                 z3="-0.875089"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.273864"
                                 y3="1.007687"
                                 z3="-1.34765"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.323181"
                                 y3="1.387234"
                                 z3="1.416702"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.918942"
                                 y3="2.886706"
                                 z3="-2.003621"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.252994"
                                 y3="3.740149"
                                 z3="-3.492753"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58343"
                                 y3="1.887484"
                                 z3="-1.881147"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.065816"
                                 y3="-1.32182"
                                 z3="3.809053"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.691683"
                                 y3="0.308206"
                                 z3="3.958867"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.347873"
                                 y3="-2.609679"
                                 z3="1.167011"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.052931"
                                 y3="3.859322"
                                 z3="0.366583"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.302925"
                                 y3="-3.95037"
                                 z3="3.413041"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.949021"
                                 y3="-0.908728"
                                 z3="1.751686"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2212,-2.3613,2.7065;1.6542,-2.0624,2.8831;.172,2.3024,-2.6081;.4791,1.0717,-3.7881;-2.9564,.3035,-3.7132;2.6366,2.2958,-.2708;4.1026,1.5309,-.7938;-1.7187,-2.6059,-.7147;-2.7907,.3749,-1.9815;-2.9741,-1.5851,-1.747;2.4391,-.2999,2.3504;-.2256,-2.7211,-1.5855;.5393,-.563,1.3806;-1.521,-.2866,-.3437;.7217,1.3356,-.6584;-1.0753,1.8374,1.55;-.3918,.6994,.5719;-2.4731,-4.1658,-.8751;-4.2739,1.0077,-1.3477;2.3232,1.3872,1.4167;1.9189,2.8867,-2.0036;-.253,3.7401,-3.4928;-1.5834,1.8875,-1.8811;-1.0658,-1.3218,3.8091;2.6917,.3082,3.9589;-1.3479,-2.6097,1.167;3.0529,3.8593,.3666;-.3029,-3.9504,3.413;3.949,-.9087,1.7517;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87688132</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138948</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">0.00036769</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">0.00138948</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036769</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04000483</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">0.01494398</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="Mo"
                                 id="a1"
                                 x3="-0.210614"
                                 y3="-2.358398"
                                 z3="2.701919"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.669009"
                                 y3="-2.077732"
                                 z3="2.849556"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.17811"
                                 y3="2.308291"
                                 z3="-2.606616"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.493039"
                                 y3="1.084765"
                                 z3="-3.791993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.919414"
                                 y3="0.270716"
                                 z3="-3.724066"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.634911"
                                 y3="2.305454"
                                 z3="-0.260169"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.106034"
                                 y3="1.54516"
                                 z3="-0.775341"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.741441"
                                 y3="-2.612773"
                                 z3="-0.697047"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.781132"
                                 y3="0.36813"
                                 z3="-1.991159"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.987294"
                                 y3="-1.589226"
                                 z3="-1.733862"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.441978"
                                 y3="-0.304702"
                                 z3="2.337263"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.250074"
                                 y3="-2.746098"
                                 z3="-1.568849"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.536359"
                                 y3="-0.562486"
                                 z3="1.375171"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.518979"
                                 y3="-0.28409"
                                 z3="-0.352781"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.717105"
                                 y3="1.349239"
                                 z3="-0.654389"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.090267"
                                 y3="1.833171"
                                 z3="1.550627"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.39725"
                                 y3="0.70262"
                                 z3="0.570295"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.506088"
                                 y3="-4.16942"
                                 z3="-0.839577"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.272609"
                                 y3="1.012076"
                                 z3="-1.387655"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.312179"
                                 y3="1.392543"
                                 z3="1.423239"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.924558"
                                 y3="2.891818"
                                 z3="-1.996855"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.248596"
                                 y3="3.750139"
                                 z3="-3.48393"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.579066"
                                 y3="1.882763"
                                 z3="-1.892358"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.027042"
                                 y3="-1.322317"
                                 z3="3.828668"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.694494"
                                 y3="0.285316"
                                 z3="3.952294"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.372342"
                                 y3="-2.586355"
                                 z3="1.183245"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.042787"
                                 y3="3.868619"
                                 z3="0.382979"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.295895"
                                 y3="-3.952885"
                                 z3="3.395707"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.952941"
                                 y3="-0.897728"
                                 z3="1.726103"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2106,-2.3584,2.7019;1.669,-2.0777,2.8496;.1781,2.3083,-2.6066;.493,1.0848,-3.792;-2.9194,.2707,-3.7241;2.6349,2.3055,-.2602;4.106,1.5452,-.7753;-1.7414,-2.6128,-.697;-2.7811,.3681,-1.9912;-2.9873,-1.5892,-1.7339;2.442,-.3047,2.3373;-.2501,-2.7461,-1.5688;.5364,-.5625,1.3752;-1.519,-.2841,-.3528;.7171,1.3492,-.6544;-1.0903,1.8332,1.5506;-.3972,.7026,.5703;-2.5061,-4.1694,-.8396;-4.2726,1.0121,-1.3877;2.3122,1.3925,1.4232;1.9246,2.8918,-1.9969;-.2486,3.7501,-3.4839;-1.5791,1.8828,-1.8924;-1.027,-1.3223,3.8287;2.6945,.2853,3.9523;-1.3723,-2.5864,1.1832;3.0428,3.8686,.383;-.2959,-3.9529,3.3957;3.9529,-.8977,1.7261;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87684480</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165240</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">0.00044625</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">0.00165240</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044625</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02905639</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">0.01079847</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="Mo"
                                 id="a1"
                                 x3="-0.202333"
                                 y3="-2.357559"
                                 z3="2.699011"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.679418"
                                 y3="-2.088162"
                                 z3="2.827266"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.182559"
                                 y3="2.3130"
                                 z3="-2.606527"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.503845"
                                 y3="1.094157"
                                 z3="-3.794979"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.89196"
                                 y3="0.247601"
                                 z3="-3.730633"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.633102"
                                 y3="2.313575"
                                 z3="-0.252992"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.109078"
                                 y3="1.559507"
                                 z3="-0.763443"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.759144"
                                 y3="-2.617693"
                                 z3="-0.68414"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.774135"
                                 y3="0.363752"
                                 z3="-1.997442"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.998462"
                                 y3="-1.591486"
                                 z3="-1.723594"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.444368"
                                 y3="-0.307514"
                                 z3="2.329161"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.271165"
                                 y3="-2.767408"
                                 z3="-1.559591"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.534238"
                                 y3="-0.562043"
                                 z3="1.372984"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.516596"
                                 y3="-0.283026"
                                 z3="-0.360243"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.715669"
                                 y3="1.356948"
                                 z3="-0.652372"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.099799"
                                 y3="1.829947"
                                 z3="1.548722"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.399747"
                                 y3="0.703755"
                                 z3="0.568127"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.534715"
                                 y3="-4.170251"
                                 z3="-0.812229"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.271154"
                                 y3="1.016257"
                                 z3="-1.416711"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.307663"
                                 y3="1.395961"
                                 z3="1.427785"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.92783"
                                 y3="2.89741"
                                 z3="-1.992145"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.245345"
                                 y3="3.756863"
                                 z3="-3.479957"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.575327"
                                 y3="1.880321"
                                 z3="-1.899694"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.001263"
                                 y3="-1.325502"
                                 z3="3.841922"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.695987"
                                 y3="0.270478"
                                 z3="3.948533"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.386109"
                                 y3="-2.571199"
                                 z3="1.19405"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.032103"
                                 y3="3.876857"
                                 z3="0.395072"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.28915"
                                 y3="-3.956262"
                                 z3="3.382981"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.955943"
                                 y3="-0.891671"
                                 z3="1.711502"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2023,-2.3576,2.699;1.6794,-2.0882,2.8273;.1826,2.313,-2.6065;.5038,1.0942,-3.795;-2.892,.2476,-3.7306;2.6331,2.3136,-.253;4.1091,1.5595,-.7634;-1.7591,-2.6177,-.6841;-2.7741,.3638,-1.9974;-2.9985,-1.5915,-1.7236;2.4444,-.3075,2.3292;-.2712,-2.7674,-1.5596;.5342,-.562,1.373;-1.5166,-.283,-.3602;.7157,1.3569,-.6524;-1.0998,1.8299,1.5487;-.3997,.7038,.5681;-2.5347,-4.1703,-.8122;-4.2712,1.0163,-1.4167;2.3077,1.396,1.4278;1.9278,2.8974,-1.9921;-.2453,3.7569,-3.48;-1.5753,1.8803,-1.8997;-1.0013,-1.3255,3.8419;2.696,.2705,3.9485;-1.3861,-2.5712,1.1941;3.0321,3.8769,.3951;-.2892,-3.9563,3.383;3.9559,-.8917,1.7115;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87682443</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180339</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">0.00055526</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">0.00180339</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055526</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04591316</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">0.01469871</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="Mo"
                                 id="a1"
                                 x3="-0.191585"
                                 y3="-2.358521"
                                 z3="2.697254"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.691659"
                                 y3="-2.101548"
                                 z3="2.803036"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.187838"
                                 y3="2.320395"
                                 z3="-2.608437"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.520265"
                                 y3="1.105666"
                                 z3="-3.797906"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.854557"
                                 y3="0.218729"
                                 z3="-3.737796"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.629725"
                                 y3="2.327414"
                                 z3="-0.244416"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.116175"
                                 y3="1.591814"
                                 z3="-0.751618"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.784576"
                                 y3="-2.624038"
                                 z3="-0.66722"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.765279"
                                 y3="0.358808"
                                 z3="-2.004966"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.015387"
                                 y3="-1.592777"
                                 z3="-1.709168"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.448642"
                                 y3="-0.311995"
                                 z3="2.320526"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.304619"
                                 y3="-2.800757"
                                 z3="-1.552173"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.531398"
                                 y3="-0.56159"
                                 z3="1.374244"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.511275"
                                 y3="-0.28304"
                                 z3="-0.371724"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.718228"
                                 y3="1.362255"
                                 z3="-0.651149"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.108992"
                                 y3="1.826045"
                                 z3="1.541768"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.399909"
                                 y3="0.70317"
                                 z3="0.563571"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.580628"
                                 y3="-4.167718"
                                 z3="-0.774466"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.268816"
                                 y3="1.023128"
                                 z3="-1.455017"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.31081"
                                 y3="1.397872"
                                 z3="1.43237"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.928932"
                                 y3="2.909969"
                                 z3="-1.985299"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.241407"
                                 y3="3.764097"
                                 z3="-3.481255"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.569412"
                                 y3="1.878479"
                                 z3="-1.908366"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.972734"
                                 y3="-1.331873"
                                 z3="3.857354"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.700244"
                                 y3="0.252231"
                                 z3="3.944486"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.397319"
                                 y3="-2.5577"
                                 z3="1.206632"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.008254"
                                 y3="3.891444"
                                 z3="0.413651"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.279661"
                                 y3="-3.962057"
                                 z3="3.369979"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.959386"
                                 y3="-0.891288"
                                 z3="1.696526"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1916,-2.3585,2.6973;1.6917,-2.1015,2.803;.1878,2.3204,-2.6084;.5203,1.1057,-3.7979;-2.8546,.2187,-3.7378;2.6297,2.3274,-.2444;4.1162,1.5918,-.7516;-1.7846,-2.624,-.6672;-2.7653,.3588,-2.005;-3.0154,-1.5928,-1.7092;2.4486,-.312,2.3205;-.3046,-2.8008,-1.5522;.5314,-.5616,1.3742;-1.5113,-.283,-.3717;.7182,1.3623,-.6511;-1.109,1.826,1.5418;-.3999,.7032,.5636;-2.5806,-4.1677,-.7745;-4.2688,1.0231,-1.455;2.3108,1.3979,1.4324;1.9289,2.91,-1.9853;-.2414,3.7641,-3.4813;-1.5694,1.8785,-1.9084;-.9727,-1.3319,3.8574;2.7002,.2522,3.9445;-1.3973,-2.5577,1.2066;3.0083,3.8914,.4137;-.2797,-3.9621,3.37;3.9594,-.8913,1.6965;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87679331</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357619</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">0.00081066</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">0.00357619</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081066</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02408927</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">0.00657536</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="Mo"
                                 id="a1"
                                 x3="-0.188322"
                                 y3="-2.360462"
                                 z3="2.697534"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.69481"
                                 y3="-2.10362"
                                 z3="2.80071"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.187747"
                                 y3="2.325946"
                                 z3="-2.608612"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.522669"
                                 y3="1.114501"
                                 z3="-3.800473"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.837162"
                                 y3="0.210625"
                                 z3="-3.740259"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.629169"
                                 y3="2.333192"
                                 z3="-0.244072"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.120798"
                                 y3="1.608653"
                                 z3="-0.752419"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.796122"
                                 y3="-2.627255"
                                 z3="-0.66181"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.762852"
                                 y3="0.357298"
                                 z3="-2.00771"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.024297"
                                 y3="-1.593021"
                                 z3="-1.703816"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.451254"
                                 y3="-0.312251"
                                 z3="2.321079"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.321867"
                                 y3="-2.819855"
                                 z3="-1.553296"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.531795"
                                 y3="-0.562152"
                                 z3="1.3760"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.506553"
                                 y3="-0.285702"
                                 z3="-0.379224"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.72388"
                                 y3="1.359066"
                                 z3="-0.653113"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.108132"
                                 y3="1.822552"
                                 z3="1.534971"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.396258"
                                 y3="0.699464"
                                 z3="0.55911"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.604717"
                                 y3="-4.164925"
                                 z3="-0.758506"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.269315"
                                 y3="1.025234"
                                 z3="-1.470911"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.320191"
                                 y3="1.397068"
                                 z3="1.432121"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.928082"
                                 y3="2.917248"
                                 z3="-1.983767"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.2418"
                                 y3="3.770549"
                                 z3="-3.479432"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.568411"
                                 y3="1.880716"
                                 z3="-1.908259"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.968798"
                                 y3="-1.336958"
                                 z3="3.860971"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.699866"
                                 y3="0.251555"
                                 z3="3.94554"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.398128"
                                 y3="-2.558336"
                                 z3="1.210593"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.997351"
                                 y3="3.897969"
                                 z3="0.418245"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.272398"
                                 y3="-3.965685"
                                 z3="3.366991"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.962923"
                                 y3="-0.894804"
                                 z3="1.70223"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1883,-2.3605,2.6975;1.6948,-2.1036,2.8007;.1877,2.3259,-2.6086;.5227,1.1145,-3.8005;-2.8372,.2106,-3.7403;2.6292,2.3332,-.2441;4.1208,1.6087,-.7524;-1.7961,-2.6273,-.6618;-2.7629,.3573,-2.0077;-3.0243,-1.593,-1.7038;2.4513,-.3123,2.3211;-.3219,-2.8199,-1.5533;.5318,-.5622,1.376;-1.5066,-.2857,-.3792;.7239,1.3591,-.6531;-1.1081,1.8226,1.535;-.3963,.6995,.5591;-2.6047,-4.1649,-.7585;-4.2693,1.0252,-1.4709;2.3202,1.3971,1.4321;1.9281,2.9172,-1.9838;-.2418,3.7705,-3.4794;-1.5684,1.8807,-1.9083;-.9688,-1.337,3.861;2.6999,.2516,3.9455;-1.3981,-2.5583,1.2106;2.9974,3.898,.4182;-.2724,-3.9657,3.367;3.9629,-.8948,1.7022;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87681966</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375032</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">0.00083068</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">0.00375032</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083068</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04144707</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">0.01118211</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="Mo"
                                 id="a1"
                                 x3="-0.180353"
                                 y3="-2.366731"
                                 z3="2.692352"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.702513"
                                 y3="-2.101038"
                                 z3="2.795788"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.189625"
                                 y3="2.330788"
                                 z3="-2.607296"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.524011"
                                 y3="1.124963"
                                 z3="-3.804748"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.811576"
                                 y3="0.200547"
                                 z3="-3.741743"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.629362"
                                 y3="2.339557"
                                 z3="-0.24437"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.125653"
                                 y3="1.621743"
                                 z3="-0.748779"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.818341"
                                 y3="-2.632503"
                                 z3="-0.655384"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.759588"
                                 y3="0.356885"
                                 z3="-2.009864"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.043273"
                                 y3="-1.590551"
                                 z3="-1.692679"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.454233"
                                 y3="-0.304818"
                                 z3="2.325054"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.354046"
                                 y3="-2.850077"
                                 z3="-1.557675"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.535743"
                                 y3="-0.562327"
                                 z3="1.374087"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.498307"
                                 y3="-0.292286"
                                 z3="-0.39144"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.73389"
                                 y3="1.35223"
                                 z3="-0.657191"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.1065"
                                 y3="1.815477"
                                 z3="1.524682"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.390669"
                                 y3="0.693237"
                                 z3="0.551573"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.646164"
                                 y3="-4.160433"
                                 z3="-0.733993"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.269014"
                                 y3="1.033012"
                                 z3="-1.492741"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.327093"
                                 y3="1.401479"
                                 z3="1.433116"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.930918"
                                 y3="2.922344"
                                 z3="-1.984158"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.241009"
                                 y3="3.778451"
                                 z3="-3.472192"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.565847"
                                 y3="1.884735"
                                 z3="-1.905855"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.961048"
                                 y3="-1.355057"
                                 z3="3.865953"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.686891"
                                 y3="0.260947"
                                 z3="3.950992"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.402019"
                                 y3="-2.558657"
                                 z3="1.215098"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.98835"
                                 y3="3.906429"
                                 z3="0.418371"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.24931"
                                 y3="-3.977521"
                                 z3="3.350163"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.974179"
                                 y3="-0.884215"
                                 z3="1.723298"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1804,-2.3667,2.6924;1.7025,-2.101,2.7958;.1896,2.3308,-2.6073;.524,1.125,-3.8047;-2.8116,.2005,-3.7417;2.6294,2.3396,-.2444;4.1257,1.6217,-.7488;-1.8183,-2.6325,-.6554;-2.7596,.3569,-2.0099;-3.0433,-1.5906,-1.6927;2.4542,-.3048,2.3251;-.354,-2.8501,-1.5577;.5357,-.5623,1.3741;-1.4983,-.2923,-.3914;.7339,1.3522,-.6572;-1.1065,1.8155,1.5247;-.3907,.6932,.5516;-2.6462,-4.1604,-.734;-4.269,1.033,-1.4927;2.3271,1.4015,1.4331;1.9309,2.9223,-1.9842;-.241,3.7785,-3.4722;-1.5658,1.8847,-1.9059;-.961,-1.3551,3.866;2.6869,.2609,3.951;-1.402,-2.5587,1.2151;2.9884,3.9064,.4184;-.2493,-3.9775,3.3502;3.9742,-.8842,1.7233;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87683663</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00310924</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">0.00082056</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">0.00310924</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082056</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02004544</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">0.00748704</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="Mo"
                                 id="a1"
                                 x3="-0.186897"
                                 y3="-2.368851"
                                 z3="2.69381"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.694965"
                                 y3="-2.092778"
                                 z3="2.811619"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.185785"
                                 y3="2.328639"
                                 z3="-2.606687"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.515835"
                                 y3="1.119372"
                                 z3="-3.802015"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.829486"
                                 y3="0.21665"
                                 z3="-3.738567"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.63132"
                                 y3="2.333625"
                                 z3="-0.250258"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.123408"
                                 y3="1.60991"
                                 z3="-0.758665"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.807537"
                                 y3="-2.629832"
                                 z3="-0.664478"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.763233"
                                 y3="0.359812"
                                 z3="-2.005955"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.036547"
                                 y3="-1.58825"
                                 z3="-1.698989"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.452379"
                                 y3="-0.301932"
                                 z3="2.330815"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.339398"
                                 y3="-2.836099"
                                 z3="-1.562367"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.539133"
                                 y3="-0.563097"
                                 z3="1.373258"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.497497"
                                 y3="-0.294071"
                                 z3="-0.387253"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.73568"
                                 y3="1.346291"
                                 z3="-0.658721"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.099307"
                                 y3="1.817541"
                                 z3="1.526935"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.388355"
                                 y3="0.692921"
                                 z3="0.553202"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.626957"
                                 y3="-4.161769"
                                 z3="-0.753056"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.269147"
                                 y3="1.031197"
                                 z3="-1.472695"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.328989"
                                 y3="1.398824"
                                 z3="1.428521"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.927689"
                                 y3="2.919555"
                                 z3="-1.987059"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.244402"
                                 y3="3.774881"
                                 z3="-3.474433"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.568643"
                                 y3="1.887143"
                                 z3="-1.90033"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.978002"
                                 y3="-1.35369"
                                 z3="3.857201"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.683236"
                                 y3="0.273141"
                                 z3="3.953981"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.397059"
                                 y3="-2.570473"
                                 z3="1.208784"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.998317"
                                 y3="3.900003"
                                 z3="0.409585"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.252446"
                                 y3="-3.976693"
                                 z3="3.358717"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.973576"
                                 y3="-0.885359"
                                 z3="1.735519"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1869,-2.3689,2.6938;1.695,-2.0928,2.8116;.1858,2.3286,-2.6067;.5158,1.1194,-3.802;-2.8295,.2167,-3.7386;2.6313,2.3336,-.2503;4.1234,1.6099,-.7587;-1.8075,-2.6298,-.6645;-2.7632,.3598,-2.006;-3.0365,-1.5882,-1.699;2.4524,-.3019,2.3308;-.3394,-2.8361,-1.5624;.5391,-.5631,1.3733;-1.4975,-.2941,-.3873;.7357,1.3463,-.6587;-1.0993,1.8175,1.5269;-.3884,.6929,.5532;-2.627,-4.1618,-.7531;-4.2691,1.0312,-1.4727;2.329,1.3988,1.4285;1.9277,2.9196,-1.9871;-.2444,3.7749,-3.4744;-1.5686,1.8871,-1.9003;-.978,-1.3537,3.8572;2.6832,.2731,3.954;-1.3971,-2.5705,1.2088;2.9983,3.9,.4096;-.2524,-3.9767,3.3587;3.9736,-.8854,1.7355;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87688234</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132279</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">0.00047729</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">0.00132279</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047729</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03449334</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">0.01044018</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="Mo"
                                 id="a1"
                                 x3="-0.179813"
                                 y3="-2.373432"
                                 z3="2.689049"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.703612"
                                 y3="-2.09765"
                                 z3="2.795295"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.190874"
                                 y3="2.330852"
                                 z3="-2.607712"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.528386"
                                 y3="1.123205"
                                 z3="-3.802698"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.807211"
                                 y3="0.199647"
                                 z3="-3.740937"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.630089"
                                 y3="2.342799"
                                 z3="-0.245094"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.129345"
                                 y3="1.629942"
                                 z3="-0.747696"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.829935"
                                 y3="-2.633628"
                                 z3="-0.654473"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.757812"
                                 y3="0.357035"
                                 z3="-2.009037"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.053893"
                                 y3="-1.584764"
                                 z3="-1.685034"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.455019"
                                 y3="-0.300905"
                                 z3="2.326935"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.368158"
                                 y3="-2.858051"
                                 z3="-1.55838"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.542023"
                                 y3="-0.563561"
                                 z3="1.369486"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.489713"
                                 y3="-0.297774"
                                 z3="-0.396193"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.740844"
                                 y3="1.346138"
                                 z3="-0.659774"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.102939"
                                 y3="1.814053"
                                 z3="1.520863"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.386348"
                                 y3="0.692062"
                                 z3="0.548471"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.66145"
                                 y3="-4.159782"
                                 z3="-0.728375"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.265252"
                                 y3="1.039737"
                                 z3="-1.494234"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.325401"
                                 y3="1.401618"
                                 z3="1.42998"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.928848"
                                 y3="2.926854"
                                 z3="-1.982753"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.241108"
                                 y3="3.776187"
                                 z3="-3.476422"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.562722"
                                 y3="1.884722"
                                 z3="-1.904807"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.957624"
                                 y3="-1.364851"
                                 z3="3.866761"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.676646"
                                 y3="0.268155"
                                 z3="3.953534"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.407019"
                                 y3="-2.562578"
                                 z3="1.215216"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.983558"
                                 y3="3.909719"
                                 z3="0.42079"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.239829"
                                 y3="-3.985625"
                                 z3="3.343461"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.981584"
                                 y3="-0.873513"
                                 z3="1.734199"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1798,-2.3734,2.689;1.7036,-2.0976,2.7953;.1909,2.3309,-2.6077;.5284,1.1232,-3.8027;-2.8072,.1996,-3.7409;2.6301,2.3428,-.2451;4.1293,1.6299,-.7477;-1.8299,-2.6336,-.6545;-2.7578,.357,-2.009;-3.0539,-1.5848,-1.685;2.455,-.3009,2.3269;-.3682,-2.8581,-1.5584;.542,-.5636,1.3695;-1.4897,-.2978,-.3962;.7408,1.3461,-.6598;-1.1029,1.8141,1.5209;-.3863,.6921,.5485;-2.6614,-4.1598,-.7284;-4.2653,1.0397,-1.4942;2.3254,1.4016,1.43;1.9288,2.9269,-1.9828;-.2411,3.7762,-3.4764;-1.5627,1.8847,-1.9048;-.9576,-1.3649,3.8668;2.6766,.2682,3.9535;-1.407,-2.5626,1.2152;2.9836,3.9097,.4208;-.2398,-3.9856,3.3435;3.9816,-.8735,1.7342;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87688422</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125630</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">0.00037400</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">0.00125630</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037400</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02338890</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">0.00816091</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="Mo"
                                 id="a1"
                                 x3="-0.17831"
                                 y3="-2.375205"
                                 z3="2.689109"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.706615"
                                 y3="-2.102322"
                                 z3="2.787368"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.19132"
                                 y3="2.338266"
                                 z3="-2.607621"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.534654"
                                 y3="1.136014"
                                 z3="-3.80636"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.784321"
                                 y3="0.18322"
                                 z3="-3.743492"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.630472"
                                 y3="2.349446"
                                 z3="-0.243601"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.135293"
                                 y3="1.648684"
                                 z3="-0.74674"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.844361"
                                 y3="-2.63624"
                                 z3="-0.645225"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.752797"
                                 y3="0.352492"
                                 z3="-2.012524"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.064537"
                                 y3="-1.583883"
                                 z3="-1.674477"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.458088"
                                 y3="-0.30413"
                                 z3="2.323457"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.38695"
                                 y3="-2.875387"
                                 z3="-1.552784"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.545268"
                                 y3="-0.566541"
                                 z3="1.365318"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.480473"
                                 y3="-0.301737"
                                 z3="-0.405655"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.745865"
                                 y3="1.345022"
                                 z3="-0.663181"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.103615"
                                 y3="1.810006"
                                 z3="1.51456"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.382344"
                                 y3="0.690187"
                                 z3="0.542921"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.684839"
                                 y3="-4.158072"
                                 z3="-0.707373"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.263675"
                                 y3="1.041176"
                                 z3="-1.515596"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.327254"
                                 y3="1.397959"
                                 z3="1.426333"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.926834"
                                 y3="2.937135"
                                 z3="-1.978467"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.245377"
                                 y3="3.784868"
                                 z3="-3.471895"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.559341"
                                 y3="1.882361"
                                 z3="-1.905579"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.945583"
                                 y3="-1.3685"
                                 z3="3.875026"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.673355"
                                 y3="0.263878"
                                 z3="3.951316"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.414987"
                                 y3="-2.554229"
                                 z3="1.221639"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.972847"
                                 y3="3.914764"
                                 z3="0.431696"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.238426"
                                 y3="-3.9894"
                                 z3="3.338126"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.987471"
                                 y3="-0.87322"
                                 z3="1.73412"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1783,-2.3752,2.6891;1.7066,-2.1023,2.7874;.1913,2.3383,-2.6076;.5347,1.136,-3.8064;-2.7843,.1832,-3.7435;2.6305,2.3494,-.2436;4.1353,1.6487,-.7467;-1.8444,-2.6362,-.6452;-2.7528,.3525,-2.0125;-3.0645,-1.5839,-1.6745;2.4581,-.3041,2.3235;-.387,-2.8754,-1.5528;.5453,-.5665,1.3653;-1.4805,-.3017,-.4057;.7459,1.345,-.6632;-1.1036,1.81,1.5146;-.3823,.6902,.5429;-2.6848,-4.1581,-.7074;-4.2637,1.0412,-1.5156;2.3273,1.398,1.4263;1.9268,2.9371,-1.9785;-.2454,3.7849,-3.4719;-1.5593,1.8824,-1.9056;-.9456,-1.3685,3.875;2.6734,.2639,3.9513;-1.415,-2.5542,1.2216;2.9728,3.9148,.4317;-.2384,-3.9894,3.3381;3.9875,-.8732,1.7341;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87690717</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107329</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">0.00034153</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">0.00107329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034153</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01362433</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">0.00454390</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="Mo"
                                 id="a1"
                                 x3="-0.182828"
                                 y3="-2.372204"
                                 z3="2.692874"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.703088"
                                 y3="-2.102435"
                                 z3="2.791924"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.186672"
                                 y3="2.344552"
                                 z3="-2.604567"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.528196"
                                 y3="1.149638"
                                 z3="-3.810941"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.773697"
                                 y3="0.178016"
                                 z3="-3.745692"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.633096"
                                 y3="2.348161"
                                 z3="-0.246658"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.138008"
                                 y3="1.650904"
                                 z3="-0.754548"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.842535"
                                 y3="-2.636192"
                                 z3="-0.642601"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.751707"
                                 y3="0.34866"
                                 z3="-2.014977"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.063776"
                                 y3="-1.586618"
                                 z3="-1.673624"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.459832"
                                 y3="-0.308604"
                                 z3="2.322469"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.384483"
                                 y3="-2.875944"
                                 z3="-1.549167"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.547001"
                                 y3="-0.569796"
                                 z3="1.362604"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.476115"
                                 y3="-0.304037"
                                 z3="-0.40983"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.747331"
                                 y3="1.343107"
                                 z3="-0.667127"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.100911"
                                 y3="1.807543"
                                 z3="1.512279"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.379397"
                                 y3="0.688146"
                                 z3="0.540029"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.681885"
                                 y3="-4.158865"
                                 z3="-0.703113"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.265995"
                                 y3="1.035426"
                                 z3="-1.525439"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.331008"
                                 y3="1.391445"
                                 z3="1.420223"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.924632"
                                 y3="2.941256"
                                 z3="-1.977479"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.253871"
                                 y3="3.79583"
                                 z3="-3.458982"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.561711"
                                 y3="1.881502"
                                 z3="-1.901126"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.949064"
                                 y3="-1.363514"
                                 z3="3.877691"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.673922"
                                 y3="0.265065"
                                 z3="3.948509"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.417832"
                                 y3="-2.54866"
                                 z3="1.224558"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.975462"
                                 y3="3.911209"
                                 z3="0.433976"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.246379"
                                 y3="-3.985935"
                                 z3="3.342563"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.989339"
                                 y3="-0.881046"
                                 z3="1.736594"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1828,-2.3722,2.6929;1.7031,-2.1024,2.7919;.1867,2.3446,-2.6046;.5282,1.1496,-3.8109;-2.7737,.178,-3.7457;2.6331,2.3482,-.2467;4.138,1.6509,-.7545;-1.8425,-2.6362,-.6426;-2.7517,.3487,-2.015;-3.0638,-1.5866,-1.6736;2.4598,-.3086,2.3225;-.3845,-2.8759,-1.5492;.547,-.5698,1.3626;-1.4761,-.304,-.4098;.7473,1.3431,-.6671;-1.1009,1.8075,1.5123;-.3794,.6881,.54;-2.6819,-4.1589,-.7031;-4.266,1.0354,-1.5254;2.331,1.3914,1.4202;1.9246,2.9413,-1.9775;-.2539,3.7958,-3.459;-1.5617,1.8815,-1.9011;-.9491,-1.3635,3.8777;2.6739,.2651,3.9485;-1.4178,-2.5487,1.2246;2.9755,3.9112,.434;-.2464,-3.9859,3.3426;3.9893,-.881,1.7366;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87692580</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101789</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">0.00030903</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">0.00101789</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030903</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01382363</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">0.00414594</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="Mo"
                                 id="a1"
                                 x3="-0.187172"
                                 y3="-2.369363"
                                 z3="2.696811"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.698406"
                                 y3="-2.100308"
                                 z3="2.800086"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.183068"
                                 y3="2.346411"
                                 z3="-2.602483"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.52241"
                                 y3="1.155466"
                                 z3="-3.813269"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.776133"
                                 y3="0.179642"
                                 z3="-3.746371"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.634899"
                                 y3="2.344837"
                                 z3="-0.249615"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.136684"
                                 y3="1.644404"
                                 z3="-0.762415"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.834164"
                                 y3="-2.634696"
                                 z3="-0.644152"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.753114"
                                 y3="0.347429"
                                 z3="-2.015452"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.059146"
                                 y3="-1.589363"
                                 z3="-1.676753"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.459442"
                                 y3="-0.31088"
                                 z3="2.322607"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.373714"
                                 y3="-2.867646"
                                 z3="-1.548521"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.546907"
                                 y3="-0.57162"
                                 z3="1.361595"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.476716"
                                 y3="-0.304195"
                                 z3="-0.409456"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.746272"
                                 y3="1.342512"
                                 z3="-0.66883"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.098245"
                                 y3="1.806768"
                                 z3="1.513575"/>
                           <atom elementType="As"
                                 id="a17"
                                 x3="-0.378708"
                                 y3="0.687086"
                                 z3="0.540129"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.668062"
                                 y3="-4.160271"
                                 z3="-0.70881"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.268182"
                                 y3="1.031173"
                                 z3="-1.523875"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.333558"
                                 y3="1.387688"
                                 z3="1.416478"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.923009"
                                 y3="2.94214"
                                 z3="-1.977732"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.258981"
                                 y3="3.800681"
                                 z3="-3.451027"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.565145"
                                 y3="1.881529"
                                 z3="-1.898678"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.957732"
                                 y3="-1.358432"
                                 z3="3.87703"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.676141"
                                 y3="0.267703"
                                 z3="3.946552"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.4168"
                                 y3="-2.547661"
                                 z3="1.224842"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.983258"
                                 y3="3.906339"
                                 z3="0.431635"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.253924"
                                 y3="-3.982121"
                                 z3="3.348577"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.987284"
                                 y3="-0.88864"
                                 z3="1.737943"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="AsMo6O22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1002.5484000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1872,-2.3694,2.6968;1.6984,-2.1003,2.8001;.1831,2.3464,-2.6025;.5224,1.1555,-3.8133;-2.7761,.1796,-3.7464;2.6349,2.3448,-.2496;4.1367,1.6444,-.7624;-1.8342,-2.6347,-.6442;-2.7531,.3474,-2.0155;-3.0591,-1.5894,-1.6768;2.4594,-.3109,2.3226;-.3737,-2.8676,-1.5485;.5469,-.5716,1.3616;-1.4767,-.3042,-.4095;.7463,1.3425,-.6688;-1.0982,1.8068,1.5136;-.3787,.6871,.5401;-2.6681,-4.1603,-.7088;-4.2682,1.0312,-1.5239;2.3336,1.3877,1.4165;1.923,2.9421,-1.9777;-.259,3.8007,-3.451;-1.5651,1.8815,-1.8987;-.9577,-1.3584,3.877;2.6761,.2677,3.9466;-1.4168,-2.5477,1.2248;2.9833,3.9063,.4316;-.2539,-3.9821,3.3486;3.9873,-.8886,1.7379;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.87693658</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091696</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">0.00022048</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">0.00091696</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00022048</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00440122</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">0.00145379</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">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Mo O Mo O O Mo O Mo Mo O Mo O O O O O As O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">22966.7637 24731.7790 42166.7425</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">46.624</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.413</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">126.231</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">211.267</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">64.056</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">65.833</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">109.329</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">115.291</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">7014.84</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">823.56</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">8093.34</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.951309</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="29">Mo O Mo O O Mo O Mo Mo O Mo O O O O O As O O O O O O O O O O O O</array>
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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="81"
                            units="nonsi:cm-1">-26.963027 -19.618386 -7.305734 19.313510 22.318072 26.685841 38.972228 48.600371 52.976976 62.884855 67.652921 81.372180 87.126393 99.718671 108.238111 138.839286 147.357282 151.879591 167.116730 170.758086 172.932969 176.413627 182.159772 188.723044 190.285842 196.441791 201.063323 203.718228 216.293773 217.833754 231.993149 235.308367 240.121207 249.209655 257.158449 271.521754 276.013009 284.375397 296.738130 299.210867 301.778889 305.105606 318.716254 319.595219 326.651155 332.671103 335.638122 336.762916 349.222264 357.433007 377.248310 389.900961 411.868472 421.632672 477.863222 494.794275 514.676460 516.507201 518.090153 561.629004 636.530578 645.490187 692.142944 693.915124 723.664646 731.508677 744.861604 762.488999 884.352751 884.704500 885.419003 887.368608 887.829718 889.913625 895.674163 923.526893 924.442440 925.074694 935.026042 935.693420 939.999670</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="81"
                            units="nonsi2:1e-40.esu2.cm2">79.175972 0.000000 0.000000 0.000000 479.040694 296.396432 248.815946 80.127988 14.878504 59.059109 45.071787 57.147029 52.975715 56.902415 341.938048 272.850078 177.848585 50.395884 277.131191 31.216080 168.263173 266.476584 42.234363 161.112462 23.024268 280.634642 33.531846 415.009436 1012.020432 114.528359 2935.227425 2774.405321 1717.034916 1782.827906 302.367711 90.952030 90.099657 231.812662 292.050995 605.494922 467.422429 2208.050020 448.890254 506.978786 209.797767 526.736253 275.317618 44.427109 798.617422 159.904072 1224.546979 876.193857 47.574088 869.980900 1467.444739 6310.695415 1508.868696 510.960602 2256.529002 336.508655 18493.497057 24972.711769 5730.962208 5591.776830 1621.401107 2024.237996 4914.153280 4940.026538 3145.103275 1045.769292 1310.103695 740.380794 2967.720585 2949.120738 872.637771 901.307599 693.439890 1820.413975 370.510081 298.583371 115.645151</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="81"
                            units="nonsi2:km.mole-1">-0.535106 0.000000 0.000000 0.000000 2.679829 1.982586 2.430589 0.976117 0.197572 0.930917 0.764310 1.165595 1.156923 1.422280 9.276960 9.495428 6.569013 1.918547 11.608695 1.336096 7.293650 11.783363 1.928397 7.621354 1.098172 13.818256 1.689929 21.191706 54.867019 6.253401 170.684855 163.638447 103.344582 111.365933 19.490110 6.190063 6.233483 16.523698 21.722516 45.411509 35.357087 168.864036 35.861005 40.613286 17.177625 43.922430 23.162389 3.750165 69.906696 14.326241 115.792605 85.631308 4.911420 91.943714 175.769466 782.672285 194.654220 66.151830 293.038260 47.372231 2950.641079 4040.484261 994.263303 972.599974 294.107359 371.158255 917.492150 944.149862 697.169713 231.906110 290.758608 164.678641 660.436029 657.837277 195.912490 208.641477 160.681829 422.109408 86.836399 70.028893 27.247910</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="3"
                               units="nonsi:cm-1">-26.963 -19.618 -7.306</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="3"
                               units="nonsi:cm-1">24.626 21.821 29.930</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="3"
                               units="nonsi:hartree">0.005 -0.001 0.010</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="3"
                               units="nonsi:hartree">-0.017 0.011 0.058</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="3"
                               units="nonsi:hartree">-0.018 0.002 -0.011</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="3"
                               units="nonsi2:km.mol-1">0.618 0.115 3.550</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="3"
                               units="nonsi:hartree">0.00085409 0.00084970 0.00110736</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="3"
                               units="nonsi:hartree">37.216256 47.154077 32.665728</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">22966.7637 24731.7790 42166.7425</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">46.624</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">38.413</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">144.747</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">229.784</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">65.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">67.613</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">115.283</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">121.245</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-0.187172"
                        y3="-2.369363"
                        z3="2.696811"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.698406"
                        y3="-2.100308"
                        z3="2.800086"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.183068"
                        y3="2.346411"
                        z3="-2.602483"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.52241"
                        y3="1.155466"
                        z3="-3.813269"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.776133"
                        y3="0.179642"
                        z3="-3.746371"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.634899"
                        y3="2.344837"
                        z3="-0.249615"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.136684"
                        y3="1.644404"
                        z3="-0.762415"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-1.834164"
                        y3="-2.634696"
                        z3="-0.644152"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="-2.753114"
                        y3="0.347429"
                        z3="-2.015452"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.059146"
                        y3="-1.589363"
                        z3="-1.676753"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.459442"
                        y3="-0.31088"
                        z3="2.322607"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.373714"
                        y3="-2.867646"
                        z3="-1.548521"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.546907"
                        y3="-0.57162"
                        z3="1.361595"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.476716"
                        y3="-0.304195"
                        z3="-0.409456"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.746272"
                        y3="1.342512"
                        z3="-0.66883"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.098245"
                        y3="1.806768"
                        z3="1.513575"/>
                  <atom elementType="As"
                        id="a17"
                        x3="-0.378708"
                        y3="0.687086"
                        z3="0.540129"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.668062"
                        y3="-4.160271"
                        z3="-0.70881"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.268182"
                        y3="1.031173"
                        z3="-1.523875"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.333558"
                        y3="1.387688"
                        z3="1.416478"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.923009"
                        y3="2.94214"
                        z3="-1.977732"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.258981"
                        y3="3.800681"
                        z3="-3.451027"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.565145"
                        y3="1.881529"
                        z3="-1.898678"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-0.957732"
                        y3="-1.358432"
                        z3="3.87703"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.676141"
                        y3="0.267703"
                        z3="3.946552"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.4168"
                        y3="-2.547661"
                        z3="1.224842"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.983258"
                        y3="3.906339"
                        z3="0.431635"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.253924"
                        y3="-3.982121"
                        z3="3.348577"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.987284"
                        y3="-0.88864"
                        z3="1.737943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="AsMo6O22"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1002.5484000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.6Mo.18O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;2*+1;;;;;;;;;;;;;;;;;;/rAsMo6O22/c8-1-21-4(13,14)24-2(9,10)23-3(11,12)25-5(15,16,22-1)27-7(19,20)28-6(17,18,26-4)29(1)7">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,15,16;1;3;6;8;9;11;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;/rA:29nMoOMoO1O1MoO1MoMoOMoO1OOO3O1As4O1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1872,-2.3694,2.6968;1.6984,-2.1003,2.8001;.1831,2.3464,-2.6025;.5224,1.1555,-3.8133;-2.7761,.1796,-3.7464;2.6349,2.3448,-.2496;4.1367,1.6444,-.7624;-1.8342,-2.6347,-.6442;-2.7531,.3474,-2.0155;-3.0591,-1.5894,-1.6768;2.4594,-.3109,2.3226;-.3737,-2.8676,-1.5485;.5469,-.5716,1.3616;-1.4767,-.3042,-.4095;.7463,1.3425,-.6688;-1.0982,1.8068,1.5136;-.3787,.6871,.5401;-2.6681,-4.1603,-.7088;-4.2682,1.0312,-1.5239;2.3336,1.3877,1.4165;1.923,2.9421,-1.9777;-.259,3.8007,-3.451;-1.5651,1.8815,-1.8987;-.9577,-1.3584,3.877;2.6761,.2677,3.9466;-1.4168,-2.5477,1.2248;2.9833,3.9063,.4316;-.2539,-3.9821,3.3486;3.9873,-.8886,1.7379;/R:/0/N:17,1,8,11,9,6,3,16,24,28,12,18,25,29,5,19,7,27,4,22,13,14,26,2,10,20,23,21,15/E:(2,3)(4,5)(6,7)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(24,25)(26,27)/CRV:1.4,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,29.3</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">108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127</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">-7.125 -7.111 -7.091 -7.050 -7.021 -6.978 -6.940 -6.884 -6.722 -6.698 -3.524 -3.508 -3.379 -3.277 -3.221 -3.132 -3.072 -2.902 -2.664 -2.523</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">0.00000000049496</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00029042335159</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00010917464173</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Mo O Mo O O Mo O Mo Mo O Mo O O O O O As O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">2.2163 -0.9337 2.2401 -0.7215 -0.7135 2.2146 -0.7214 2.2671 2.1835 -0.9376 2.2081 -0.7296 -1.0242 -1.0362 -1.0277 -0.8763 2.0346 -0.7253 -0.7244 -0.9629 -0.9342 -0.7264 -0.9702 -0.7256 -0.7245 -0.9754 -0.7277 -0.7254 -0.7207</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="29">1.9729 1.9446 1.9726 1.9790 1.9770 1.9811 1.9771 1.9620 1.9850 1.9438 1.9827 1.9790 1.9292 1.9267 1.9254 1.9616 0.9155 1.9750 1.9778 1.9356 1.9423 1.9756 1.9413 1.9791 1.9767 1.9358 1.9766 1.9747 1.9779</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="29">6.1259 4.9593 6.1202 4.7085 4.7041 6.1256 4.7111 6.1116 6.1364 4.9642 6.1310 4.7172 5.0631 5.0785 5.0698 4.8817 1.5102 4.7182 4.7133 5.0002 4.9627 4.7188 5.0009 4.7132 4.7150 5.0143 4.7187 4.7188 4.7099</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="29">3.6849 0.0298 3.6671 0.0339 0.0325 3.6787 0.0332 3.6593 3.6951 0.0296 3.6782 0.0334 0.0319 0.0310 0.0324 0.0330 10.5397 0.0321 0.0333 0.0271 0.0292 0.0320 0.0279 0.0332 0.0328 0.0253 0.0324 0.0319 0.0330</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="29">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="29">Mo O Mo O O Mo O Mo Mo O Mo O O O O O As O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="29">3.105811 -1.186446 3.104905 -1.000419 -1.000690 3.107341 -0.999805 3.114751 3.103272 -1.190730 3.105406 -1.006379 -1.191711 -1.195267 -1.198882 -1.010158 2.284270 -1.002150 -0.999072 -1.245770 -1.190827 -1.003520 -1.239809 -1.007872 -1.001848 -1.247571 -1.005585 -1.004107 -0.997140</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="29">2.326524 -0.963749 2.326291 -0.757437 -0.771072 2.325076 -0.759798 2.335884 2.324816 -0.961269 2.323377 -0.768797 -0.936773 -0.944396 -0.944746 -0.881684 1.752019 -0.774577 -0.755773 -0.965217 -0.958734 -0.778697 -0.971428 -0.768597 -0.769610 -0.972303 -0.776635 -0.776625 -0.756069</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="29">2.440162 -1.023305 2.428298 -0.764972 -0.789588 2.493281 -0.795056 2.445881 2.461113 -1.014117 2.484862 -0.813734 -0.968246 -1.044678 -1.083300 -0.882908 1.851889 -0.751220 -0.765987 -1.040654 -0.983232 -0.795895 -1.036194 -0.792265 -0.801875 -1.094268 -0.811040 -0.771827 -0.781129</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.63599099 -2.26168440 -0.17150214</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">2.79662222</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.29420400 -29.60470369 -37.45991515 5.29791302 36.42923044 -9.59211701</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-173.7319</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">235.1957</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-103.5650</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-187.4326</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-12.0200</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-241.5537</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 11:41:11  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 11:41:11  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 11:41:12  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 11:41:13  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 11:41:13  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 11:41:14  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 11:41:15  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.80050838</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87014828</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87360275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87508777</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87535902</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87578487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87593815</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87622130</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87636885</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87649879</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87655350</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87654397</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87656505</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87664968</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87669541</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87673732</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87680265</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87683151</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87686775</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87687660</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87687776</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87688373</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87689043</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87688706</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87688132</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87684480</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87682443</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87679331</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87681966</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87683663</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87688234</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87688422</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87690717</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87692580</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.87693658</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
