<?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 05:33:19</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="O"
                        id="a1"
                        x3="-2.0090"
                        y3="0.1563"
                        z3="-1.3061"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1378"
                        y3="1.6542"
                        z3="-1.3119"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.8055"
                        y3="1.6816"
                        z3="-1.0449"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.0608"
                        y3="-1.5398"
                        z3="-1.0497"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.8639"
                        y3="-1.8096"
                        z3="-1.3221"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.8654"
                        y3="-0.1462"
                        z3="-1.0500"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.7369"
                        y3="-2.5342"
                        z3="0.1954"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.7588"
                        y3="-0.2127"
                        z3="-2.5549"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.0574"
                        y3="-0.2413"
                        z3="0.2014"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.1869"
                        y3="2.4832"
                        z3="-2.5550"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.3203"
                        y3="2.7678"
                        z3="0.2004"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.5656"
                        y3="-2.2683"
                        z3="-2.5603"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.0003"
                        y3="-0.0036"
                        z3="0.1232"/>
                  <atom elementType="As"
                        id="a14"
                        x3="-0.0001"
                        y3="0.0023"
                        z3="2.0125"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.6487"
                        y3="-1.3502"
                        z3="2.2963"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.4959"
                        y3="0.1199"
                        z3="2.2950"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.8491"
                        y3="1.2409"
                        z3="2.2873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="AsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.009,.1563,-1.3061;1.1378,1.6542,-1.3119;-.8055,1.6816,-1.0449;-1.0608,-1.5398,-1.0497;.8639,-1.8096,-1.3221;1.8654,-.1462,-1.05;-1.7369,-2.5342,.1954;2.7588,-.2127,-2.5549;3.0574,-.2413,.2014;-1.1869,2.4832,-2.555;-1.3203,2.7678,.2004;-1.5656,-2.2683,-2.5603;-.0003,-.0036,.1232;-.0001,.0023,2.0125;.6487,-1.3502,2.2963;-1.4959,.1199,2.295;.8491,1.2409,2.2873;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2731" startLine="2729">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2735" startLine="2733">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2744" startLine="2737">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 05:33:18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 05:33:17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="As" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.As</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 05:33:16</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">-5.09628147</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.33182246</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">0.08413380</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">0.33182246</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08413380</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18583885</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">0.05080829</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.010225"
                                 y3="0.156051"
                                 z3="-1.328169"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137842"
                                 y3="1.654445"
                                 z3="-1.331495"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.805732"
                                 y3="1.680501"
                                 z3="-1.066518"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.061211"
                                 y3="-1.53959"
                                 z3="-1.072609"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.863404"
                                 y3="-1.810291"
                                 z3="-1.343388"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.864203"
                                 y3="-0.146507"
                                 z3="-1.070384"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.737328"
                                 y3="-2.533069"
                                 z3="0.173588"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.7590"
                                 y3="-0.212746"
                                 z3="-2.573995"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.053577"
                                 y3="-0.242911"
                                 z3="0.183792"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.187015"
                                 y3="2.482486"
                                 z3="-2.575859"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.321103"
                                 y3="2.764845"
                                 z3="0.180566"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.565651"
                                 y3="-2.267801"
                                 z3="-2.5830"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.001194"
                                 y3="-0.0040"
                                 z3="0.106433"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.002556"
                                 y3="0.004014"
                                 z3="2.052352"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.732683"
                                 y3="-1.519301"
                                 z3="2.371851"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.68172"
                                 y3="0.134459"
                                 z3="2.371392"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.957914"
                                 y3="1.399416"
                                 z3="2.362152"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0102,.1561,-1.3282;1.1378,1.6544,-1.3315;-.8057,1.6805,-1.0665;-1.0612,-1.5396,-1.0726;.8634,-1.8103,-1.3434;1.8642,-.1465,-1.0704;-1.7373,-2.5331,.1736;2.759,-.2127,-2.574;3.0536,-.2429,.1838;-1.187,2.4825,-2.5759;-1.3211,2.7648,.1806;-1.5657,-2.2678,-2.583;-.0012,-.004,.1064;.0026,.004,2.0524;.7327,-1.5193,2.3719;-1.6817,.1345,2.3714;.9579,1.3994,2.3622;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.16758849</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03950155</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">0.01151437</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">0.03950155</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01151437</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03495494</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">0.01084890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.008694"
                                 y3="0.156151"
                                 z3="-1.336612"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137578"
                                 y3="1.653889"
                                 z3="-1.341956"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.805282"
                                 y3="1.680952"
                                 z3="-1.077393"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.061056"
                                 y3="-1.539546"
                                 z3="-1.082394"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.862947"
                                 y3="-1.808677"
                                 z3="-1.352823"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.864849"
                                 y3="-0.146041"
                                 z3="-1.081722"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.733398"
                                 y3="-2.528086"
                                 z3="0.169016"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.761716"
                                 y3="-0.212733"
                                 z3="-2.582568"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.049964"
                                 y3="-0.242001"
                                 z3="0.175613"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.188398"
                                 y3="2.4848"
                                 z3="-2.583723"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.318094"
                                 y3="2.761496"
                                 z3="0.173247"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.568094"
                                 y3="-2.270787"
                                 z3="-2.5888"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000427"
                                 y3="-0.003508"
                                 z3="0.100339"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.001582"
                                 y3="0.002976"
                                 z3="2.064035"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721365"
                                 y3="-1.499364"
                                 z3="2.404233"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.659909"
                                 y3="0.131487"
                                 z3="2.40111"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.943353"
                                 y3="1.378992"
                                 z3="2.397107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0087,.1562,-1.3366;1.1376,1.6539,-1.342;-.8053,1.681,-1.0774;-1.0611,-1.5395,-1.0824;.8629,-1.8087,-1.3528;1.8648,-.146,-1.0817;-1.7334,-2.5281,.169;2.7617,-.2127,-2.5826;3.05,-.242,.1756;-1.1884,2.4848,-2.5837;-1.3181,2.7615,.1732;-1.5681,-2.2708,-2.5888;-.0004,-.0035,.1003;.0016,.003,2.064;.7214,-1.4994,2.4042;-1.6599,.1315,2.4011;.9434,1.379,2.3971;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.16984526</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03271584</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">0.00676967</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">0.03271584</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00676967</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00221100</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">0.00070785</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.008576"
                                 y3="0.156164"
                                 z3="-1.33718"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.13757"
                                 y3="1.653841"
                                 z3="-1.342683"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.805235"
                                 y3="1.680985"
                                 z3="-1.078124"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.061044"
                                 y3="-1.539541"
                                 z3="-1.083052"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.862909"
                                 y3="-1.808561"
                                 z3="-1.353492"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.864903"
                                 y3="-0.146017"
                                 z3="-1.082507"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.733071"
                                 y3="-2.527681"
                                 z3="0.168807"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.761978"
                                 y3="-0.212747"
                                 z3="-2.583139"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.049658"
                                 y3="-0.241952"
                                 z3="0.175123"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.188522"
                                 y3="2.485033"
                                 z3="-2.584211"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.317822"
                                 y3="2.761198"
                                 z3="0.172854"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.568326"
                                 y3="-2.271058"
                                 z3="-2.589146"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000359"
                                 y3="-0.003474"
                                 z3="0.099945"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.001495"
                                 y3="0.002912"
                                 z3="2.065023"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.720632"
                                 y3="-1.498008"
                                 z3="2.406251"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.658491"
                                 y3="0.131238"
                                 z3="2.402923"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.942301"
                                 y3="1.377667"
                                 z3="2.399318"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0086,.1562,-1.3372;1.1376,1.6538,-1.3427;-.8052,1.681,-1.0781;-1.061,-1.5395,-1.0831;.8629,-1.8086,-1.3535;1.8649,-.146,-1.0825;-1.7331,-2.5277,.1688;2.762,-.2127,-2.5831;3.0497,-.242,.1751;-1.1885,2.485,-2.5842;-1.3178,2.7612,.1729;-1.5683,-2.2711,-2.5891;-.0004,-.0035,.0999;.0015,.0029,2.065;.7206,-1.498,2.4063;-1.6585,.1312,2.4029;.9423,1.3777,2.3993;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.16994844</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03203050</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">0.00644536</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">0.03203050</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00250803</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">0.00084520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.008437"
                                 y3="0.156332"
                                 z3="-1.337575"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137693"
                                 y3="1.653676"
                                 z3="-1.343233"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.805059"
                                 y3="1.681096"
                                 z3="-1.078865"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.06117"
                                 y3="-1.539481"
                                 z3="-1.08372"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.862719"
                                 y3="-1.808528"
                                 z3="-1.353952"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.864952"
                                 y3="-0.14616"
                                 z3="-1.083226"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.732998"
                                 y3="-2.527221"
                                 z3="0.168529"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.762083"
                                 y3="-0.213013"
                                 z3="-2.58367"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.049384"
                                 y3="-0.242164"
                                 z3="0.174652"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.188364"
                                 y3="2.485245"
                                 z3="-2.584732"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.317303"
                                 y3="2.761022"
                                 z3="0.172443"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.568641"
                                 y3="-2.271075"
                                 z3="-2.589544"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000341"
                                 y3="-0.003436"
                                 z3="0.099615"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.001418"
                                 y3="0.002917"
                                 z3="2.06568"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.720704"
                                 y3="-1.4955"
                                 z3="2.407902"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.656464"
                                 y3="0.129722"
                                 z3="2.404949"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.939827"
                                 y3="1.376569"
                                 z3="2.401455"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0084,.1563,-1.3376;1.1377,1.6537,-1.3432;-.8051,1.6811,-1.0789;-1.0612,-1.5395,-1.0837;.8627,-1.8085,-1.354;1.865,-.1462,-1.0832;-1.733,-2.5272,.1685;2.7621,-.213,-2.5837;3.0494,-.2422,.1747;-1.1884,2.4852,-2.5847;-1.3173,2.761,.1724;-1.5686,-2.2711,-2.5895;-.0003,-.0034,.0996;.0014,.0029,2.0657;.7207,-1.4955,2.4079;-1.6565,.1297,2.4049;.9398,1.3766,2.4015;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17005739</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03116840</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">0.00600669</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">0.03116840</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00600669</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02008776</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">0.00634471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.006635"
                                 y3="0.156794"
                                 z3="-1.343058"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.13815"
                                 y3="1.652616"
                                 z3="-1.350911"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.803798"
                                 y3="1.681542"
                                 z3="-1.085923"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.061202"
                                 y3="-1.539406"
                                 z3="-1.090316"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.861836"
                                 y3="-1.807125"
                                 z3="-1.361752"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.865953"
                                 y3="-0.146422"
                                 z3="-1.091684"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.727021"
                                 y3="-2.520082"
                                 z3="0.171056"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.768681"
                                 y3="-0.214081"
                                 z3="-2.588698"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.043214"
                                 y3="-0.24227"
                                 z3="0.173351"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.191038"
                                 y3="2.491612"
                                 z3="-2.587623"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.311545"
                                 y3="2.754293"
                                 z3="0.173768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.574379"
                                 y3="-2.277121"
                                 z3="-2.59125"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000918"
                                 y3="-0.003126"
                                 z3="0.09698"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.000209"
                                 y3="0.002751"
                                 z3="2.085768"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.716366"
                                 y3="-1.482945"
                                 z3="2.418915"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.646459"
                                 y3="0.12492"
                                 z3="2.413246"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.927171"
                                 y3="1.368051"
                                 z3="2.414841"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0066,.1568,-1.3431;1.1381,1.6526,-1.3509;-.8038,1.6815,-1.0859;-1.0612,-1.5394,-1.0903;.8618,-1.8071,-1.3618;1.866,-.1464,-1.0917;-1.727,-2.5201,.1711;2.7687,-.2141,-2.5887;3.0432,-.2423,.1734;-1.191,2.4916,-2.5876;-1.3115,2.7543,.1738;-1.5744,-2.2771,-2.5913;.0009,-.0031,.097;-.0002,.0028,2.0858;.7164,-1.4829,2.4189;-1.6465,.1249,2.4132;.9272,1.3681,2.4148;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17081416</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01615383</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">0.00314874</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">0.01615383</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00314874</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02113725</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">0.00597278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.005243"
                                 y3="0.156931"
                                 z3="-1.351337"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.138683"
                                 y3="1.652166"
                                 z3="-1.361271"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.802565"
                                 y3="1.68134"
                                 z3="-1.091317"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.060549"
                                 y3="-1.539018"
                                 z3="-1.095474"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.861534"
                                 y3="-1.805848"
                                 z3="-1.373031"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.866732"
                                 y3="-0.146369"
                                 z3="-1.099595"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.719651"
                                 y3="-2.512319"
                                 z3="0.175263"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.777879"
                                 y3="-0.214795"
                                 z3="-2.592574"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.035896"
                                 y3="-0.242187"
                                 z3="0.173317"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.195203"
                                 y3="2.499658"
                                 z3="-2.588348"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.306042"
                                 y3="2.746456"
                                 z3="0.176761"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.58122"
                                 y3="-2.285405"
                                 z3="-2.590781"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.00279"
                                 y3="-0.002793"
                                 z3="0.092124"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.002298"
                                 y3="0.002595"
                                 z3="2.106905"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.714816"
                                 y3="-1.482344"
                                 z3="2.429587"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.649037"
                                 y3="0.123807"
                                 z3="2.419244"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.923479"
                                 y3="1.368126"
                                 z3="2.427237"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0052,.1569,-1.3513;1.1387,1.6522,-1.3613;-.8026,1.6813,-1.0913;-1.0605,-1.539,-1.0955;.8615,-1.8058,-1.373;1.8667,-.1464,-1.0996;-1.7197,-2.5123,.1753;2.7779,-.2148,-2.5926;3.0359,-.2422,.1733;-1.1952,2.4997,-2.5883;-1.306,2.7465,.1768;-1.5812,-2.2854,-2.5908;.0028,-.0028,.0921;-.0023,.0026,2.1069;.7148,-1.4823,2.4296;-1.649,.1238,2.4192;.9235,1.3681,2.4272;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17128788</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01268204</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">0.00260567</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">0.01268204</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260567</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03226412</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">0.01139765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.003601"
                                 y3="0.156049"
                                 z3="-1.370627"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.138828"
                                 y3="1.652264"
                                 z3="-1.384177"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.801235"
                                 y3="1.679775"
                                 z3="-1.098638"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.057974"
                                 y3="-1.538066"
                                 z3="-1.102647"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.862253"
                                 y3="-1.803444"
                                 z3="-1.398005"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.8673"
                                 y3="-0.145269"
                                 z3="-1.11232"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.704207"
                                 y3="-2.49863"
                                 z3="0.184248"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.796969"
                                 y3="-0.214877"
                                 z3="-2.595547"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.020866"
                                 y3="-0.240501"
                                 z3="0.174913"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.204356"
                                 y3="2.514439"
                                 z3="-2.585837"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.29744"
                                 y3="2.731537"
                                 z3="0.183338"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.592873"
                                 y3="-2.302271"
                                 z3="-2.585878"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.006244"
                                 y3="-0.002029"
                                 z3="0.077653"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.006471"
                                 y3="0.002326"
                                 z3="2.139169"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.707711"
                                 y3="-1.48997"
                                 z3="2.448853"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.659181"
                                 y3="0.130434"
                                 z3="2.432019"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.92717"
                                 y3="1.368234"
                                 z3="2.450193"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0036,.156,-1.3706;1.1388,1.6523,-1.3842;-.8012,1.6798,-1.0986;-1.058,-1.5381,-1.1026;.8623,-1.8034,-1.398;1.8673,-.1453,-1.1123;-1.7042,-2.4986,.1842;2.797,-.2149,-2.5955;3.0209,-.2405,.1749;-1.2044,2.5144,-2.5858;-1.2974,2.7315,.1833;-1.5929,-2.3023,-2.5859;.0062,-.002,.0777;-.0065,.0023,2.1392;.7077,-1.49,2.4489;-1.6592,.1304,2.432;.9272,1.3682,2.4502;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17182591</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00859290</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">0.00184020</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">0.00859290</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00184020</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01387850</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">0.00598275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.003016"
                                 y3="0.15492"
                                 z3="-1.381022"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.138556"
                                 y3="1.65254"
                                 z3="-1.397222"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.800892"
                                 y3="1.678095"
                                 z3="-1.098441"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.055388"
                                 y3="-1.537483"
                                 z3="-1.103465"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.863629"
                                 y3="-1.80268"
                                 z3="-1.411883"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.866947"
                                 y3="-0.144481"
                                 z3="-1.1171"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.695075"
                                 y3="-2.491076"
                                 z3="0.191913"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.807376"
                                 y3="-0.214543"
                                 z3="-2.5940"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.012285"
                                 y3="-0.239449"
                                 z3="0.177704"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.209336"
                                 y3="2.522508"
                                 z3="-2.579126"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.292495"
                                 y3="2.722595"
                                 z3="0.191314"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.597989"
                                 y3="-2.311468"
                                 z3="-2.579183"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.008354"
                                 y3="-0.001925"
                                 z3="0.065571"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.009067"
                                 y3="0.002589"
                                 z3="2.149193"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.699393"
                                 y3="-1.492738"
                                 z3="2.454974"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.662438"
                                 y3="0.136864"
                                 z3="2.431741"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.929158"
                                 y3="1.365733"
                                 z3="2.45574"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.003,.1549,-1.381;1.1386,1.6525,-1.3972;-.8009,1.6781,-1.0984;-1.0554,-1.5375,-1.1035;.8636,-1.8027,-1.4119;1.8669,-.1445,-1.1171;-1.6951,-2.4911,.1919;2.8074,-.2145,-2.594;3.0123,-.2394,.1777;-1.2093,2.5225,-2.5791;-1.2925,2.7226,.1913;-1.598,-2.3115,-2.5792;.0084,-.0019,.0656;-.0091,.0026,2.1492;.6994,-1.4927,2.455;-1.6624,.1369,2.4317;.9292,1.3657,2.4557;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17199172</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00576291</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">0.00146002</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">0.00576291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146002</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01705525</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">0.00647503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.003557"
                                 y3="0.153279"
                                 z3="-1.389388"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137941"
                                 y3="1.652666"
                                 z3="-1.408209"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.801292"
                                 y3="1.675185"
                                 z3="-1.0920"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.05162"
                                 y3="-1.536665"
                                 z3="-1.100453"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.866123"
                                 y3="-1.803622"
                                 z3="-1.424118"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.86487"
                                 y3="-0.144229"
                                 z3="-1.117495"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.686932"
                                 y3="-2.48443"
                                 z3="0.201564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.816754"
                                 y3="-0.2144"
                                 z3="-2.5874"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.002432"
                                 y3="-0.240136"
                                 z3="0.184651"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.213436"
                                 y3="2.529682"
                                 z3="-2.56623"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.287425"
                                 y3="2.714016"
                                 z3="0.204668"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.6007"
                                 y3="-2.318474"
                                 z3="-2.570015"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.009701"
                                 y3="-0.002595"
                                 z3="0.048516"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.011307"
                                 y3="0.004133"
                                 z3="2.149621"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.691631"
                                 y3="-1.492695"
                                 z3="2.452619"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.664236"
                                 y3="0.144031"
                                 z3="2.422209"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.931055"
                                 y3="1.364255"
                                 z3="2.44817"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0036,.1533,-1.3894;1.1379,1.6527,-1.4082;-.8013,1.6752,-1.092;-1.0516,-1.5367,-1.1005;.8661,-1.8036,-1.4241;1.8649,-.1442,-1.1175;-1.6869,-2.4844,.2016;2.8168,-.2144,-2.5874;3.0024,-.2401,.1847;-1.2134,2.5297,-2.5662;-1.2874,2.714,.2047;-1.6007,-2.3185,-2.57;.0097,-.0026,.0485;-.0113,.0041,2.1496;.6916,-1.4927,2.4526;-1.6642,.144,2.4222;.9311,1.3643,2.4482;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17213174</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130753</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">0.00043554</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">0.00130753</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043554</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00428860</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">0.00167458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.004499"
                                 y3="0.153709"
                                 z3="-1.388575"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137796"
                                 y3="1.652627"
                                 z3="-1.406254"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.801843"
                                 y3="1.6753"
                                 z3="-1.091557"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.052136"
                                 y3="-1.536183"
                                 z3="-1.099734"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.865855"
                                 y3="-1.80434"
                                 z3="-1.42103"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.863864"
                                 y3="-0.144491"
                                 z3="-1.115178"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.689631"
                                 y3="-2.484502"
                                 z3="0.200845"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.815706"
                                 y3="-0.214828"
                                 z3="-2.585157"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.001349"
                                 y3="-0.24022"
                                 z3="0.18704"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.21194"
                                 y3="2.528198"
                                 z3="-2.56725"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.288804"
                                 y3="2.716308"
                                 z3="0.203165"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.599478"
                                 y3="-2.316463"
                                 z3="-2.570735"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.008366"
                                 y3="-0.002368"
                                 z3="0.047963"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.009691"
                                 y3="0.003691"
                                 z3="2.147206"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.695919"
                                 y3="-1.491598"
                                 z3="2.448434"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.661878"
                                 y3="0.140594"
                                 z3="2.422772"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.931048"
                                 y3="1.364565"
                                 z3="2.444753"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0045,.1537,-1.3886;1.1378,1.6526,-1.4063;-.8018,1.6753,-1.0916;-1.0521,-1.5362,-1.0997;.8659,-1.8043,-1.421;1.8639,-.1445,-1.1152;-1.6896,-2.4845,.2008;2.8157,-.2148,-2.5852;3.0013,-.2402,.187;-1.2119,2.5282,-2.5673;-1.2888,2.7163,.2032;-1.5995,-2.3165,-2.5707;.0084,-.0024,.048;-.0097,.0037,2.1472;.6959,-1.4916,2.4484;-1.6619,.1406,2.4228;.931,1.3646,2.4448;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17216362</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00102987</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">0.00032898</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">0.00102987</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032898</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00478991</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">0.00231149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.006076"
                                 y3="0.154029"
                                 z3="-1.386834"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137327"
                                 y3="1.652712"
                                 z3="-1.402507"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.802952"
                                 y3="1.675349"
                                 z3="-1.091447"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.052884"
                                 y3="-1.535817"
                                 z3="-1.099674"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.865596"
                                 y3="-1.805437"
                                 z3="-1.41624"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.862467"
                                 y3="-0.144778"
                                 z3="-1.112127"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.693409"
                                 y3="-2.486335"
                                 z3="0.197849"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.813535"
                                 y3="-0.214916"
                                 z3="-2.582729"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.000314"
                                 y3="-0.240084"
                                 z3="0.189706"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.209943"
                                 y3="2.525243"
                                 z3="-2.569665"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.291762"
                                 y3="2.719319"
                                 z3="0.200326"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.596896"
                                 y3="-2.312967"
                                 z3="-2.573528"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.006191"
                                 y3="-0.002301"
                                 z3="0.048165"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.006974"
                                 y3="0.003392"
                                 z3="2.145015"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.700209"
                                 y3="-1.491162"
                                 z3="2.444408"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.658245"
                                 y3="0.139187"
                                 z3="2.425493"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.933505"
                                 y3="1.364564"
                                 z3="2.440496"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0061,.154,-1.3868;1.1373,1.6527,-1.4025;-.803,1.6753,-1.0914;-1.0529,-1.5358,-1.0997;.8656,-1.8054,-1.4162;1.8625,-.1448,-1.1121;-1.6934,-2.4863,.1978;2.8135,-.2149,-2.5827;3.0003,-.2401,.1897;-1.2099,2.5252,-2.5697;-1.2918,2.7193,.2003;-1.5969,-2.313,-2.5735;.0062,-.0023,.0482;-.007,.0034,2.145;.7002,-1.4912,2.4444;-1.6582,.1392,2.4255;.9335,1.3646,2.4405;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17211245</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101513</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">0.00032122</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">0.00101513</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032122</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00821815</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">0.00349586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.008602"
                                 y3="0.155185"
                                 z3="-1.38386"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137064"
                                 y3="1.653012"
                                 z3="-1.397429"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.804165"
                                 y3="1.675861"
                                 z3="-1.09253"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.054275"
                                 y3="-1.534711"
                                 z3="-1.099607"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.864914"
                                 y3="-1.807301"
                                 z3="-1.408435"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.860493"
                                 y3="-0.145293"
                                 z3="-1.108418"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.699187"
                                 y3="-2.487825"
                                 z3="0.193926"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.809874"
                                 y3="-0.215519"
                                 z3="-2.58034"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.999254"
                                 y3="-0.239516"
                                 z3="0.19252"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.206435"
                                 y3="2.520376"
                                 z3="-2.575063"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.295819"
                                 y3="2.724442"
                                 z3="0.194619"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.593316"
                                 y3="-2.307249"
                                 z3="-2.577734"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.003115"
                                 y3="-0.001655"
                                 z3="0.048655"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.002862"
                                 y3="0.00218"
                                 z3="2.144195"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.708427"
                                 y3="-1.491258"
                                 z3="2.438985"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.653641"
                                 y3="0.133743"
                                 z3="2.429789"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.935163"
                                 y3="1.36553"
                                 z3="2.437436"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0086,.1552,-1.3839;1.1371,1.653,-1.3974;-.8042,1.6759,-1.0925;-1.0543,-1.5347,-1.0996;.8649,-1.8073,-1.4084;1.8605,-.1453,-1.1084;-1.6992,-2.4878,.1939;2.8099,-.2155,-2.5803;2.9993,-.2395,.1925;-1.2064,2.5204,-2.5751;-1.2958,2.7244,.1946;-1.5933,-2.3072,-2.5777;.0031,-.0017,.0487;-.0029,.0022,2.1442;.7084,-1.4913,2.439;-1.6536,.1337,2.4298;.9352,1.3655,2.4374;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</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">-5.17200431</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129572</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">0.00032997</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">0.00129572</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032997</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00555233</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">0.00207610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.010379"
                                 y3="0.155975"
                                 z3="-1.381353"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137273"
                                 y3="1.653066"
                                 z3="-1.39423"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.804547"
                                 y3="1.675888"
                                 z3="-1.092778"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.054984"
                                 y3="-1.533997"
                                 z3="-1.099936"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.864582"
                                 y3="-1.809093"
                                 z3="-1.404102"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.859305"
                                 y3="-0.146095"
                                 z3="-1.106872"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.702573"
                                 y3="-2.489334"
                                 z3="0.190711"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.807073"
                                 y3="-0.216129"
                                 z3="-2.580029"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.999139"
                                 y3="-0.239818"
                                 z3="0.193093"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.204132"
                                 y3="2.517345"
                                 z3="-2.577822"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.297486"
                                 y3="2.726492"
                                 z3="0.192275"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.59099"
                                 y3="-2.302886"
                                 z3="-2.581152"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001552"
                                 y3="-0.001706"
                                 z3="0.048248"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.000615"
                                 y3="0.002079"
                                 z3="2.145088"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.71398"
                                 y3="-1.490223"
                                 z3="2.437995"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.651578"
                                 y3="0.130431"
                                 z3="2.431498"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.934381"
                                 y3="1.368006"
                                 z3="2.436077"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0104,.156,-1.3814;1.1373,1.6531,-1.3942;-.8045,1.6759,-1.0928;-1.055,-1.534,-1.0999;.8646,-1.8091,-1.4041;1.8593,-.1461,-1.1069;-1.7026,-2.4893,.1907;2.8071,-.2161,-2.58;2.9991,-.2398,.1931;-1.2041,2.5173,-2.5778;-1.2975,2.7265,.1923;-1.591,-2.3029,-2.5812;.0016,-.0017,.0482;-.0006,.0021,2.1451;.714,-1.4902,2.438;-1.6516,.1304,2.4315;.9344,1.368,2.4361;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</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">-5.17203792</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00136607</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">0.00033809</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">0.00136607</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033809</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00524767</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">0.00216867</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.012573"
                                 y3="0.156735"
                                 z3="-1.377527"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.137748"
                                 y3="1.653632"
                                 z3="-1.39168"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.804689"
                                 y3="1.675741"
                                 z3="-1.093516"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.055016"
                                 y3="-1.533007"
                                 z3="-1.099987"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.864993"
                                 y3="-1.811393"
                                 z3="-1.399225"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.858325"
                                 y3="-0.146628"
                                 z3="-1.106735"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.704673"
                                 y3="-2.490994"
                                 z3="0.187818"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.802922"
                                 y3="-0.216402"
                                 z3="-2.582134"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.000916"
                                 y3="-0.238874"
                                 z3="0.190969"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.20192"
                                 y3="2.513231"
                                 z3="-2.581568"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.298898"
                                 y3="2.728543"
                                 z3="0.189317"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.587738"
                                 y3="-2.297639"
                                 z3="-2.584751"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000643"
                                 y3="-0.001546"
                                 z3="0.046961"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.000788"
                                 y3="0.001691"
                                 z3="2.148716"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.715723"
                                 y3="-1.491082"
                                 z3="2.43921"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.650796"
                                 y3="0.128927"
                                 z3="2.432588"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.934249"
                                 y3="1.369066"
                                 z3="2.438255"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0126,.1567,-1.3775;1.1377,1.6536,-1.3917;-.8047,1.6757,-1.0935;-1.055,-1.533,-1.1;.865,-1.8114,-1.3992;1.8583,-.1466,-1.1067;-1.7047,-2.491,.1878;2.8029,-.2164,-2.5821;3.0009,-.2389,.191;-1.2019,2.5132,-2.5816;-1.2989,2.7285,.1893;-1.5877,-2.2976,-2.5848;.0006,-.0015,.047;.0008,.0017,2.1487;.7157,-1.4911,2.4392;-1.6508,.1289,2.4326;.9342,1.3691,2.4383;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</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">-5.17198198</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119330</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">0.00033648</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">0.00119330</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033648</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00859283</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">0.00272999</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.015023"
                                 y3="0.157478"
                                 z3="-1.374377"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.139062"
                                 y3="1.654703"
                                 z3="-1.391419"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.803986"
                                 y3="1.675048"
                                 z3="-1.094967"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.054295"
                                 y3="-1.531616"
                                 z3="-1.100148"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.866162"
                                 y3="-1.814054"
                                 z3="-1.396392"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.857933"
                                 y3="-0.147086"
                                 z3="-1.108657"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.704799"
                                 y3="-2.492772"
                                 z3="0.185068"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.798282"
                                 y3="-0.217027"
                                 z3="-2.586762"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.003771"
                                 y3="-0.237674"
                                 z3="0.186665"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.200422"
                                 y3="2.509374"
                                 z3="-2.585237"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.299014"
                                 y3="2.729315"
                                 z3="0.186562"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.584598"
                                 y3="-2.292249"
                                 z3="-2.588031"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000931"
                                 y3="-0.001313"
                                 z3="0.043142"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="0.000155"
                                 y3="0.00161"
                                 z3="2.157309"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.714981"
                                 y3="-1.491814"
                                 z3="2.443295"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.652228"
                                 y3="0.128606"
                                 z3="2.43586"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.933089"
                                 y3="1.369472"
                                 z3="2.444799"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.015,.1575,-1.3744;1.1391,1.6547,-1.3914;-.804,1.675,-1.095;-1.0543,-1.5316,-1.1001;.8662,-1.8141,-1.3964;1.8579,-.1471,-1.1087;-1.7048,-2.4928,.1851;2.7983,-.217,-2.5868;3.0038,-.2377,.1867;-1.2004,2.5094,-2.5852;-1.299,2.7293,.1866;-1.5846,-2.2922,-2.588;.0009,-.0013,.0431;.0002,.0016,2.1573;.715,-1.4918,2.4433;-1.6522,.1286,2.4359;.9331,1.3695,2.4448;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</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">-5.17200310</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100799</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">0.00030971</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">0.00100799</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030971</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349630</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">0.00138217</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.015269"
                                 y3="0.157536"
                                 z3="-1.373455"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.139956"
                                 y3="1.655193"
                                 z3="-1.392337"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.803089"
                                 y3="1.674623"
                                 z3="-1.09514"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.053665"
                                 y3="-1.531307"
                                 z3="-1.099725"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.866914"
                                 y3="-1.814372"
                                 z3="-1.396933"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.858701"
                                 y3="-0.146997"
                                 z3="-1.11026"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.703739"
                                 y3="-2.493713"
                                 z3="0.184848"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.796533"
                                 y3="-0.217303"
                                 z3="-2.589811"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.006459"
                                 y3="-0.237432"
                                 z3="0.183553"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.200738"
                                 y3="2.508675"
                                 z3="-2.585269"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.297775"
                                 y3="2.728928"
                                 z3="0.186573"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.584093"
                                 y3="-2.291058"
                                 z3="-2.588027"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.002253"
                                 y3="-0.001355"
                                 z3="0.041652"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.001903"
                                 y3="0.00179"
                                 z3="2.160805"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.71255"
                                 y3="-1.491634"
                                 z3="2.446272"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.654521"
                                 y3="0.129272"
                                 z3="2.436074"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.931429"
                                 y3="1.369154"
                                 z3="2.447889"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
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               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083261</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">0.00025213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                  </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="17">O O Mo Mo O Mo O O O O O O O As O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="17">15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 74.92159600 15.99491400 15.99491400 15.99491400</array>
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-0.015 -0.001 -0.004 0.001 0.003 -0.000 0.014 0.688 -0.058 0.264 0.273 0.215 -0.135 -0.087 -0.056 -0.000 -0.070 0.070 0.000 0.203 -0.196 -0.107 0.022 -0.008 0.001 0.037 -0.011 -0.020 -0.043 0.006 -0.002 0.025 0.000 0.031 0.013 0.032 0.001 0.040 0.007 -0.017 0.003 -0.037 -0.001 -0.438 0.003 -0.022 0.006 -0.000 -0.000 -0.004 -0.000 0.008 0.002 -0.001 -0.015 -0.003 0.001 0.010 -0.077 -0.736 -0.016 0.471 -0.329 -0.021 -0.031 0.098 -0.011 0.010 0.078 0.008 -0.162 -0.056 0.037 -0.028 0.054 0.003 -0.013 -0.028 0.011 0.016 0.043 -0.022 0.013 -0.009 0.004 0.024 -0.029 0.072 0.016 -0.040 -0.015 -0.043 -0.000 -0.049 0.058 -0.224 0.000 -0.001 0.002 0.000 -0.005 0.005 -0.010 -0.003 -0.010 0.003 0.009 -0.000 0.007 0.009 -0.234 0.038 -0.410 0.325 -0.034 0.051 0.000 0.002 0.070 0.045 0.008 -0.678 -0.342 -0.011 0.101 0.007 -0.010 -0.022 -0.025 0.012 -0.036 0.017 0.068 -0.043 0.001 -0.015 0.040 0.027 -0.016 -0.010 0.006 0.004 0.011 -0.041 -0.054 -0.229 -0.054 0.003 0.002 0.001 -0.000 -0.009 -0.005 0.002 0.007 -0.004 -0.010 -0.003 0.008 0.008 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 -0.002 -0.002 0.006 0.014 -0.001 -0.022 0.002 -0.000 0.006 -0.006 0.013 -0.022 -0.001 0.003 0.006 -0.008 -0.011 -0.022 0.001 -0.000 0.077 0.001 0.000 0.052 -0.244 0.511 -0.091 0.563 -0.043 -0.088 -0.321 -0.471 -0.094 -0.004 -0.002 -0.000 -0.003 -0.002 0.000 0.001 0.001 -0.001 0.000 -0.001 0.010 -0.003 -0.002 -0.000 -0.001 0.001 -0.009 0.013 0.022 -0.026 -0.018 0.001 0.032 0.022 -0.004 0.023 0.001 -0.002 0.003 -0.004 0.001 0.002 -0.013 -0.018 -0.039 0.001 0.001 -0.000 0.213 0.131 0.000 0.036 -0.077 0.015 -0.630 0.048 0.104 -0.399 -0.583 -0.121 0.002 -0.003 0.000 0.002 -0.003 0.000 0.000 -0.001 -0.011 -0.001 0.000 0.005 0.002 -0.003 -0.000 0.001 0.001 0.006 0.009 0.008 -0.012 0.014 -0.001 -0.024 -0.017 -0.001 -0.017 0.011 -0.022 0.043 -0.012 0.026 0.029 -0.006 -0.008 -0.017 -0.001 0.001 -0.000 -0.131 0.213 -0.000 0.333 -0.697 0.131 0.456 -0.036 -0.075 -0.178 -0.261 -0.054 0.008 0.092 0.001 -0.048 0.015 0.016 -0.015 0.026 -0.115 0.019 0.022 0.109 0.045 0.005 -0.016 -0.001 -0.006 0.004 0.046 0.068 -0.108 0.013 -0.001 -0.020 -0.003 0.001 -0.004 0.155 -0.326 0.586 -0.036 0.078 0.112 -0.198 -0.284 -0.560 0.004 0.093 0.000 -0.000 -0.017 0.000 -0.017 0.041 -0.006 -0.002 0.005 0.000 0.021 0.036 0.006 -0.018 0.004 -0.018 0.058 -0.051 0.010 0.003 -0.017 0.062 0.007 0.018 0.070 0.069 0.041 0.008 0.035 -0.003 -0.128 0.030 0.043 -0.069 -0.411 0.031 0.653 0.096 -0.008 0.129 -0.084 0.176 -0.316 0.020 -0.042 -0.061 -0.125 -0.180 -0.354 0.092 -0.004 -0.000 -0.017 0.001 -0.000 0.014 -0.019 0.003 0.048 -0.004 -0.006 0.018 0.018 0.004 0.036 -0.003 0.032 -0.020 -0.030 0.033 -0.009 0.019 -0.105 -0.013 -0.018 -0.105 -0.015 0.032 0.033 0.023 -0.002 -0.106 -0.072 -0.107 0.161 -0.279 0.021 0.454 0.128 -0.010 0.163 0.115 -0.241 0.445 -0.055 0.117 0.160 0.155 0.222 0.449 0.001 -0.001 -0.018 0.000 0.000 0.014 -0.008 0.017 -0.014 0.018 -0.001 -0.014 -0.011 -0.017 -0.014 0.007 -0.013 -0.005 -0.079 0.061 0.003 -0.006 0.038 0.028 -0.022 -0.049 0.040 -0.100 -0.052 0.002 -0.094 0.008 -0.072 0.166 0.247 -0.328 0.121 -0.009 -0.155 0.518 -0.041 0.582 0.019 -0.041 0.059 0.086 -0.186 -0.225 0.038 0.055 0.086 -0.026 -0.001 0.001 -0.010 -0.000 -0.000 0.010 -0.006 0.001 0.025 -0.001 -0.002 0.013 0.009 0.001 0.010 0.121 -0.000 -0.063 0.035 -0.004 -0.040 0.075 0.064 0.048 0.060 -0.058 0.048 0.015 0.004 -0.011 -0.010 -0.008 -0.238 -0.351 0.467 0.013 -0.001 -0.017 0.055 -0.003 0.062 0.046 -0.096 0.138 0.201 -0.429 -0.520 -0.055 -0.078 -0.124 -0.001 0.026 0.000 -0.000 0.010 -0.000 0.007 -0.022 0.002 0.003 -0.008 -0.000 -0.008 -0.019 -0.001 0.029 -0.002 -0.000 -0.018 -0.023 0.000 -0.035 0.074 0.035 -0.045 -0.067 0.035 -0.014 0.026 -0.000 0.078 -0.006 0.033 0.200 0.297 -0.390 -0.128 0.010 0.180 -0.339 0.027 -0.376 0.055 -0.116 0.184 0.154 -0.328 -0.393 0.074 0.106 0.183 -0.001 -0.000 -0.046 -0.000 0.000 0.010 -0.007 0.014 -0.007 0.016 -0.001 -0.007 -0.009 -0.013 -0.007</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="45"
                            units="nonsi:cm-1">45.248349 46.518254 47.880944 64.692978 66.204779 68.274664 97.767381 129.564325 130.054012 146.748786 154.932978 155.505038 171.840750 172.744309 202.539808 203.314788 204.057562 239.155883 239.782177 267.919911 268.763073 278.737920 308.832135 309.553589 336.323643 336.957315 341.441641 388.284085 446.583751 447.818155 516.289534 566.444087 588.958876 590.010365 638.975511 639.835674 776.829976 839.731849 840.163385 863.767198 863.952963 877.182427 915.580390 915.998243 933.689548</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="45"
                            units="nonsi2:1e-40.esu2.cm2">208.555018 183.012103 28.254097 2712.748202 117.785790 998.723812 691.351117 93.951883 80.441304 0.129825 132.013353 134.619231 61.961389 53.879878 1294.063643 1385.055054 6935.042022 6.070810 5975.303608 12.573122 16.781371 90.431330 577.994534 562.184450 36.641500 47.095973 121.818720 650.612734 1045.284485 1086.747404 0.210293 164.346837 608.657265 794.965317 8010.829252 7846.936143 78.215517 1330.286558 1327.109507 360.562983 385.488132 5777.469058 1671.051007 1706.429114 344.221625</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="45"
                            units="nonsi2:km.mole-1">2.365383 2.133935 0.339096 43.989062 1.954611 17.091613 16.942236 3.051188 2.622291 0.004775 5.126722 5.247224 2.668857 2.332966 65.696782 70.585269 354.715251 0.363920 359.132696 0.844357 1.130512 6.318195 44.742916 43.620711 3.088935 3.977743 10.425781 63.321358 117.007983 121.985547 0.027214 23.334391 89.853677 117.567124 1283.038709 1258.480931 15.229897 280.003783 279.478614 78.064919 83.479373 1270.298019 383.499020 391.796871 80.559863</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">7690.6340 8548.1628 8569.7794</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.940</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">34.687</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">77.766</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">157.393</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">36.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">38.697</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">64.916</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">70.877</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.015269"
                        y3="0.157536"
                        z3="-1.373455"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.139956"
                        y3="1.655193"
                        z3="-1.392337"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.803089"
                        y3="1.674623"
                        z3="-1.09514"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.053665"
                        y3="-1.531307"
                        z3="-1.099725"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.866914"
                        y3="-1.814372"
                        z3="-1.396933"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.858701"
                        y3="-0.146997"
                        z3="-1.11026"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.703739"
                        y3="-2.493713"
                        z3="0.184848"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.796533"
                        y3="-0.217303"
                        z3="-2.589811"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.006459"
                        y3="-0.237432"
                        z3="0.183553"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.200738"
                        y3="2.508675"
                        z3="-2.585269"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.297775"
                        y3="2.728928"
                        z3="0.186573"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.584093"
                        y3="-2.291058"
                        z3="-2.588027"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.002253"
                        y3="-0.001355"
                        z3="0.041652"/>
                  <atom elementType="As"
                        id="a14"
                        x3="-0.001903"
                        y3="0.00179"
                        z3="2.160805"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.71255"
                        y3="-1.491634"
                        z3="2.446272"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.654521"
                        y3="0.129272"
                        z3="2.436074"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.931429"
                        y3="1.369154"
                        z3="2.447889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="AsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/rAsMo3O13/c5-1(6,7)17-2(8,9)14-3(17,10,11)16-4(17,12,13)15-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,16,17;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3,4,5);;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5.1;;;;;;;;;;;;/rA:17nOOMoMoOMoO1O1O1O1O1O1O4As4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-2.0153,.1575,-1.3735;1.14,1.6552,-1.3923;-.8031,1.6746,-1.0951;-1.0537,-1.5313,-1.0997;.8669,-1.8144,-1.3969;1.8587,-.147,-1.1103;-1.7037,-2.4937,.1848;2.7965,-.2173,-2.5898;3.0065,-.2374,.1836;-1.2007,2.5087,-2.5853;-1.2978,2.7289,.1866;-1.5841,-2.2911,-2.588;.0023,-.0014,.0417;-.0019,.0018,2.1608;.7126,-1.4916,2.4463;-1.6545,.1293,2.4361;.9314,1.3692,2.4479;/R:/0/N:14,3,4,6,15,16,17,10,11,7,12,8,9,1,2,5,13/E:(2,3,4)(5,6,7)(8,9,10,11,12,13)(14,15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,17.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.786 -6.706 -6.584 -6.573 -6.474 -5.963 -5.962 -5.534 -5.531 -5.012 -3.316 -3.243 -2.724 -2.710 -2.411 -2.391 -2.385 -1.512 -1.509 -1.429</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">0.00000000027332</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00013429672000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006099910309</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O Mo Mo O Mo O O O O O O O As O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.9282 -0.9288 2.1623 2.1630 -0.9294 2.1649 -0.7257 -0.7408 -0.7261 -0.7394 -0.7258 -0.7395 -1.0731 1.5772 -0.9368 -0.9372 -0.9368</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="17">1.9489 1.9487 1.9702 1.9699 1.9488 1.9697 1.9748 1.9681 1.9748 1.9681 1.9747 1.9681 1.9298 1.0587 1.9482 1.9481 1.9482</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="17">4.9490 4.9500 6.1452 6.1449 4.9505 6.1439 4.7175 4.7429 4.7179 4.7415 4.7177 4.7415 5.1127 1.7953 4.9601 4.9605 4.9601</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="17">0.0303 0.0301 3.7223 3.7222 0.0301 3.7215 0.0334 0.0298 0.0334 0.0298 0.0334 0.0298 0.0305 10.5688 0.0286 0.0286 0.0286</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="17">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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O Mo Mo O Mo O O O O O O O As O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="17">-1.201939 -1.202354 3.063355 3.063555 -1.202895 3.063877 -1.022100 -1.031880 -1.022408 -1.030833 -1.022403 -1.030849 -1.318777 2.168976 -1.090776 -1.091520 -1.091027</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="17">-0.985528 -0.986635 2.298648 2.298758 -0.986930 2.298791 -0.771095 -0.821597 -0.772166 -0.821139 -0.771175 -0.820911 -0.864082 1.677777 -0.990449 -0.991706 -0.990560</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="17">-1.025642 -1.034206 2.294210 2.292005 -1.033180 2.303277 -0.733636 -0.809378 -0.742178 -0.810867 -0.735651 -0.811226 -0.752965 1.237631 -0.878213 -0.883286 -0.876695</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.00302401 -0.04001377 -5.85281697</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">5.85295453</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.31969931 -0.02615850 0.10607447 11.55726904 -0.01414530 -22.87696835</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-97.6416</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">136.9949</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-46.9862</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-117.9140</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-15.1907</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-140.7376</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 05:33:16  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 05:33:16  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 05:33:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 05:33:17  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 05:33:18  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 05:33:18  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 05:33:19  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">-5.09628147</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.16758849</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.16984526</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.16994844</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17005739</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17081416</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17128788</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17182591</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17199172</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17213174</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17216362</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17211245</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17200431</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17203792</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17198198</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17200310</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17201028</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
