<?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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun10-2024 15:28:24</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:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="178" startLine="176">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="181" startLine="180">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="189" startLine="183">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1.49</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.05</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1.84</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 1 2 3 1 2 3 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="10">2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="10"
                            units="nonsi:electronvolt">-14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="10">S S S P P P D D D D</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="10">D S P P S D P S D D</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 1 1 2 2 2 3 3 3 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="10">10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="10"
                            units="nonsi:electronvolt">-40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">As</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">2.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">3.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">10.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:29  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun10-2024 15:28:36</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:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1029" startLine="1027">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1032" startLine="1031">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1040" startLine="1034">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1.59</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.05</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2.27</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 1 2 3 4 1 2 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="12">2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="12"
                            units="nonsi:electronvolt">-64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="12">S S S S S P P P P D D D</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="12">S P S D P S D S P D S P</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 1 2 1 2 3 2 4 3 3 5 4</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="12">2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="12"
                            units="nonsi:electronvolt">-64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">Mo</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">3.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">6.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">5.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:29  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:48  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>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun10-2024 15:28:55</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:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1956" startLine="1954">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1959" startLine="1958">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1967" startLine="1961">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">2.66</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.09</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">3.08</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="16">2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="16"
                            units="nonsi:electronvolt">-78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="16">S S S S S S P P P P D D D F F F</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="16">S P F S D P S D S P D F S P F S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="16">2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="16"
                            units="nonsi:electronvolt">-78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">W</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">6.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">14.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:29  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:48  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">Jun10-2024 15:28:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun10-2024 15:29:10</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</scalar>
               </parameter>
               <parameter dictRef="cc:nodeName">
                  <array dataType="xsd:string" size="5">c5-20 c5-20 c5-20 c5-20 c5-20</array>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3024" startLine="3022">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3027" startLine="3026">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3035" startLine="3029">
                     <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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">0.99</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.06</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1.44</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 1 2 3 1</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="7">2.000 0.000 0.000 4.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="7"
                            units="nonsi:electronvolt">-24.020 24.654 804.880 -9.089 9.585 104.336 29.005</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="7">S S S P P P D</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="7">S P P S D P S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 1 2 2 1 3 3</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="7">2.00 4.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="7"
                            units="nonsi:electronvolt">-24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804</array>
                  </list>
               </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="1">1</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="1">O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="1">-0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="1">2.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="1">4.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="1">0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="1">0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:29  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:48  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">Jun10-2024 15:28:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:10  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:14  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
            </module>
         </module>
      </module>
      <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:programSubversion">
                  <scalar dataType="xsd:string">304</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2020-05-08</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">Jun10-2024 15:29:30</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>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1771"
                        y3="1.9918"
                        z3="2.0965"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="0.6564"
                        y3="-2.7650"
                        z3="-0.4913"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7615"
                        y3="1.6688"
                        z3="-0.3080"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="0.8399"
                        y3="2.3311"
                        z3="-0.7340"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.2480"
                        y3="-3.0799"
                        z3="1.4874"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.4101"
                        y3="-0.3826"
                        z3="1.2327"/>
                  <atom elementType="O" id="a7" x3="1.2923" y3="4.1226" z3="0.2396"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-2.2671"
                        y3="-1.2489"
                        z3="-0.4792"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.1383"
                        y3="3.5479"
                        z3="-0.0355"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-2.5423"
                        y3="2.1763"
                        z3="0.0253"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.2773"
                        y3="-0.7500"
                        z3="1.3056"/>
                  <atom elementType="W"
                        id="a12"
                        x3="2.7378"
                        y3="-0.3770"
                        z3="-0.6790"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.3324"
                        y3="-3.0235"
                        z3="0.0529"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.7918"
                        y3="-4.8288"
                        z3="-0.7863"/>
                  <atom elementType="As"
                        id="a15"
                        x3="0.1018"
                        y3="-0.0539"
                        z3="1.0497"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.0620"
                        y3="3.1051"
                        z3="-1.1621"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-3.3035"
                        y3="0.4968"
                        z3="-1.0065"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.6581"
                        y3="-0.6421"
                        z3="-0.2993"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.9258"
                        y3="-1.8336"
                        z3="0.6486"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.0801"
                        y3="-2.1656"
                        z3="-2.1728"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.6598"
                        y3="-2.4447"
                        z3="-1.0217"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.5089"
                        y3="3.1413"
                        z3="-2.5395"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.8447"
                        y3="-0.6104"
                        z3="2.2391"/>
                  <atom elementType="O"
                        id="a24"
                        x3="4.7703"
                        y3="-0.2644"
                        z3="-1.1622"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.2253"
                        y3="1.4985"
                        z3="1.0950"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="AsMo4O19W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">946.5102000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.1771,1.9918,2.0965;.6564,-2.765,-.4913;2.7615,1.6688,-.308;.8399,2.3311,-.734;1.248,-3.0799,1.4874;-1.4101,-.3826,1.2327;1.2923,4.1226,.2396;-2.2671,-1.2489,-.4792;-4.1383,3.5479,-.0355;-2.5423,2.1763,.0253;3.2773,-.75,1.3056;2.7378,-.377,-.679;-1.3324,-3.0235,.0529;.7918,-4.8288,-.7863;.1018,-.0539,1.0497;-1.062,3.1051,-1.1621;-3.3035,.4968,-1.0065;.6581,-.6421,-.2993;-3.9258,-1.8336,.6486;-3.0801,-2.1656,-2.1728;2.6598,-2.4447,-1.0217;1.5089,3.1413,-2.5395;.8447,-.6104,2.2391;4.7703,-.2644,-1.1622;.2253,1.4985,1.095;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3866" startLine="3864">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3870" startLine="3868">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3879" startLine="3872">
                     <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 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun10-2024 15:29:14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun10-2024 15:28:48</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="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.W</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun10-2024 15:29:02</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">Tungsten</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</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 2019.304</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun10-2024 15:28:29</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">-6.65870412</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.45806541</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">0.16850893</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">0.45806541</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16850893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17168187</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">0.05403702</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="-2.265204"
                                 y3="2.062308"
                                 z3="1.989143"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.665173"
                                 y3="-2.784687"
                                 z3="-0.486211"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.724104"
                                 y3="1.638101"
                                 z3="-0.311939"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.843271"
                                 y3="2.336677"
                                 z3="-0.721919"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.217883"
                                 y3="-3.072983"
                                 z3="1.385212"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.507722"
                                 y3="-0.41173"
                                 z3="1.260361"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.264601"
                                 y3="4.039925"
                                 z3="0.190687"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.27193"
                                 y3="-1.251945"
                                 z3="-0.466719"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.052432"
                                 y3="3.473387"
                                 z3="-0.064582"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.55203"
                                 y3="2.185373"
                                 z3="0.027399"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.261767"
                                 y3="-0.728286"
                                 z3="1.190617"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.759275"
                                 y3="-0.381738"
                                 z3="-0.674225"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.31354"
                                 y3="-2.983268"
                                 z3="0.04302"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.800179"
                                 y3="-4.735591"
                                 z3="-0.806997"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.106165"
                                 y3="-0.054605"
                                 z3="1.098561"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.073569"
                                 y3="3.042115"
                                 z3="-1.12395"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.24153"
                                 y3="0.520266"
                                 z3="-0.972546"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.690986"
                                 y3="-0.670598"
                                 z3="-0.329223"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.85134"
                                 y3="-1.800379"
                                 z3="0.591201"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.992239"
                                 y3="-2.111103"
                                 z3="-2.104678"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.624783"
                                 y3="-2.405322"
                                 z3="-1.012072"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.473059"
                                 y3="3.05122"
                                 z3="-2.461695"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.916221"
                                 y3="-0.662331"
                                 z3="2.410782"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.667536"
                                 y3="-0.28581"
                                 z3="-1.168973"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.241733"
                                 y3="1.600805"
                                 z3="1.113747"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.2652,2.0623,1.9891;.6652,-2.7847,-.4862;2.7241,1.6381,-.3119;.8433,2.3367,-.7219;1.2179,-3.073,1.3852;-1.5077,-.4117,1.2604;1.2646,4.0399,.1907;-2.2719,-1.2519,-.4667;-4.0524,3.4734,-.0646;-2.552,2.1854,.0274;3.2618,-.7283,1.1906;2.7593,-.3817,-.6742;-1.3135,-2.9833,.043;.8002,-4.7356,-.807;.1062,-.0546,1.0986;-1.0736,3.0421,-1.124;-3.2415,.5203,-.9725;.691,-.6706,-.3292;-3.8513,-1.8004,.5912;-2.9922,-2.1111,-2.1047;2.6248,-2.4053,-1.0121;1.4731,3.0512,-2.4617;.9162,-.6623,2.4108;4.6675,-.2858,-1.169;.2417,1.6008,1.1137;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</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">-7.06206319</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.43921014</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">0.14570954</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">0.43921014</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14570954</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28664623</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">0.10767126</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="-2.379454"
                                 y3="2.14339"
                                 z3="1.702496"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.683694"
                                 y3="-2.825584"
                                 z3="-0.459531"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.642713"
                                 y3="1.575668"
                                 z3="-0.31054"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.846876"
                                 y3="2.345396"
                                 z3="-0.692418"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.143549"
                                 y3="-3.04844"
                                 z3="1.149533"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.584341"
                                 y3="-0.439749"
                                 z3="1.294176"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.194106"
                                 y3="3.823912"
                                 z3="0.086725"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.277875"
                                 y3="-1.253613"
                                 z3="-0.436901"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.835233"
                                 y3="3.2859"
                                 z3="-0.095231"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.566183"
                                 y3="2.199591"
                                 z3="0.032977"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.208342"
                                 y3="-0.674015"
                                 z3="0.931971"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.804713"
                                 y3="-0.39089"
                                 z3="-0.648709"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.273464"
                                 y3="-2.895181"
                                 z3="0.032863"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.815811"
                                 y3="-4.508409"
                                 z3="-0.813128"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.112692"
                                 y3="-0.053626"
                                 z3="1.190063"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.107339"
                                 y3="2.918335"
                                 z3="-1.028589"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.119508"
                                 y3="0.579377"
                                 z3="-0.88651"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.732503"
                                 y3="-0.702289"
                                 z3="-0.331343"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.653459"
                                 y3="-1.713351"
                                 z3="0.465517"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.808329"
                                 y3="-1.983088"
                                 z3="-1.920812"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.548887"
                                 y3="-2.322534"
                                 z3="-0.971642"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.386717"
                                 y3="2.865834"
                                 z3="-2.256745"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.932361"
                                 y3="-0.668936"
                                 z3="2.565889"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.426458"
                                 y3="-0.33117"
                                 z3="-1.145434"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.260964"
                                 y3="1.683271"
                                 z3="1.140323"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.3795,2.1434,1.7025;.6837,-2.8256,-.4595;2.6427,1.5757,-.3105;.8469,2.3454,-.6924;1.1435,-3.0484,1.1495;-1.5843,-.4397,1.2942;1.1941,3.8239,.0867;-2.2779,-1.2536,-.4369;-3.8352,3.2859,-.0952;-2.5662,2.1996,.033;3.2083,-.674,.932;2.8047,-.3909,-.6487;-1.2735,-2.8952,.0329;.8158,-4.5084,-.8131;.1127,-.0536,1.1901;-1.1073,2.9183,-1.0286;-3.1195,.5794,-.8865;.7325,-.7023,-.3313;-3.6535,-1.7134,.4655;-2.8083,-1.9831,-1.9208;2.5489,-2.3225,-.9716;1.3867,2.8658,-2.2567;.9324,-.6689,2.5659;4.4265,-.3312,-1.1454;.261,1.6833,1.1403;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</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">-7.46402384</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20645544</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">0.06300799</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">0.20645544</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06300799</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22342413</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">0.07230196</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="-2.437091"
                                 y3="2.197061"
                                 z3="1.7722"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.690372"
                                 y3="-2.837138"
                                 z3="-0.40011"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.621834"
                                 y3="1.549107"
                                 z3="-0.320762"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.864001"
                                 y3="2.380247"
                                 z3="-0.651702"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.182348"
                                 y3="-3.037104"
                                 z3="1.247671"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.570719"
                                 y3="-0.436249"
                                 z3="1.337594"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.222442"
                                 y3="3.899156"
                                 z3="0.101547"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.305628"
                                 y3="-1.273162"
                                 z3="-0.391252"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.888105"
                                 y3="3.315558"
                                 z3="-0.269821"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.573017"
                                 y3="2.205103"
                                 z3="0.032557"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.227532"
                                 y3="-0.712435"
                                 z3="1.08479"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.819382"
                                 y3="-0.393293"
                                 z3="-0.590312"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.248849"
                                 y3="-2.876459"
                                 z3="0.025498"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.860261"
                                 y3="-4.472124"
                                 z3="-1.024697"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.125331"
                                 y3="-0.058839"
                                 z3="1.277882"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.103637"
                                 y3="2.862934"
                                 z3="-0.993142"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.059769"
                                 y3="0.584327"
                                 z3="-0.852563"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.71401"
                                 y3="-0.685318"
                                 z3="-0.288506"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.72209"
                                 y3="-1.750279"
                                 z3="0.486982"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.625612"
                                 y3="-1.842419"
                                 z3="-2.0346"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.485138"
                                 y3="-2.281736"
                                 z3="-1.063041"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.259218"
                                 y3="2.661057"
                                 z3="-2.351381"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.921927"
                                 y3="-0.655338"
                                 z3="2.645231"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.414153"
                                 y3="-0.405266"
                                 z3="-1.368859"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.261768"
                                 y3="1.672408"
                                 z3="1.183797"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.4371,2.1971,1.7722;.6904,-2.8371,-.4001;2.6218,1.5491,-.3208;.864,2.3802,-.6517;1.1823,-3.0371,1.2477;-1.5707,-.4362,1.3376;1.2224,3.8992,.1015;-2.3056,-1.2732,-.3913;-3.8881,3.3156,-.2698;-2.573,2.2051,.0326;3.2275,-.7124,1.0848;2.8194,-.3933,-.5903;-1.2488,-2.8765,.0255;.8603,-4.4721,-1.0247;.1253,-.0588,1.2779;-1.1036,2.8629,-.9931;-3.0598,.5843,-.8526;.714,-.6853,-.2885;-3.7221,-1.7503,.487;-2.6256,-1.8424,-2.0346;2.4851,-2.2817,-1.063;1.2592,2.6611,-2.3514;.9219,-.6553,2.6452;4.4142,-.4053,-1.3689;.2618,1.6724,1.1838;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</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">-7.57827511</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15970714</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">0.04783113</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">0.15970714</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04783113</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15753707</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">0.06110409</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="-2.454798"
                                 y3="2.213276"
                                 z3="1.76732"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.701074"
                                 y3="-2.866235"
                                 z3="-0.326478"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.57583"
                                 y3="1.492692"
                                 z3="-0.349864"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.90475"
                                 y3="2.463725"
                                 z3="-0.622923"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.216121"
                                 y3="-3.075722"
                                 z3="1.294499"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.574024"
                                 y3="-0.428936"
                                 z3="1.342171"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.283356"
                                 y3="3.984472"
                                 z3="0.054667"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.377238"
                                 y3="-1.325223"
                                 z3="-0.349987"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.872314"
                                 y3="3.293928"
                                 z3="-0.377416"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.565905"
                                 y3="2.198217"
                                 z3="0.026882"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.282316"
                                 y3="-0.73825"
                                 z3="1.131366"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.84927"
                                 y3="-0.396629"
                                 z3="-0.520758"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.204834"
                                 y3="-2.83449"
                                 z3="-0.002108"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.913634"
                                 y3="-4.406013"
                                 z3="-1.134502"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.129076"
                                 y3="-0.056616"
                                 z3="1.361138"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.0939"
                                 y3="2.795223"
                                 z3="-0.921923"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.982382"
                                 y3="0.588178"
                                 z3="-0.783362"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.68863"
                                 y3="-0.661698"
                                 z3="-0.27143"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.802143"
                                 y3="-1.82283"
                                 z3="0.450626"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.489309"
                                 y3="-1.684882"
                                 z3="-2.088865"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.383796"
                                 y3="-2.203988"
                                 z3="-1.158316"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.119431"
                                 y3="2.507103"
                                 z3="-2.386661"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.892415"
                                 y3="-0.62632"
                                 z3="2.728273"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.357477"
                                 y3="-0.473977"
                                 z3="-1.454045"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.254873"
                                 y3="1.674796"
                                 z3="1.186697"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.4548,2.2133,1.7673;.7011,-2.8662,-.3265;2.5758,1.4927,-.3499;.9048,2.4637,-.6229;1.2161,-3.0757,1.2945;-1.574,-.4289,1.3422;1.2834,3.9845,.0547;-2.3772,-1.3252,-.35;-3.8723,3.2939,-.3774;-2.5659,2.1982,.0269;3.2823,-.7382,1.1314;2.8493,-.3966,-.5208;-1.2048,-2.8345,-.0021;.9136,-4.406,-1.1345;.1291,-.0566,1.3611;-1.0939,2.7952,-.9219;-2.9824,.5882,-.7834;.6886,-.6617,-.2714;-3.8021,-1.8228,.4506;-2.4893,-1.6849,-2.0889;2.3838,-2.204,-1.1583;1.1194,2.5071,-2.3867;.8924,-.6263,2.7283;4.3575,-.474,-1.454;.2549,1.6748,1.1867;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</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">-7.64552394</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09183585</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">0.02525607</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">0.09183585</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02525607</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21989240</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">0.07000116</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="-2.566291"
                                 y3="2.306343"
                                 z3="1.788165"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.703701"
                                 y3="-2.929728"
                                 z3="-0.279308"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.489545"
                                 y3="1.419566"
                                 z3="-0.408436"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.890902"
                                 y3="2.507638"
                                 z3="-0.616881"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.289764"
                                 y3="-3.219981"
                                 z3="1.3268"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.521467"
                                 y3="-0.438087"
                                 z3="1.388637"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.347481"
                                 y3="4.083794"
                                 z3="-0.063799"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.391478"
                                 y3="-1.315532"
                                 z3="-0.358827"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.883039"
                                 y3="3.327565"
                                 z3="-0.488631"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.595622"
                                 y3="2.24045"
                                 z3="0.032932"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.359129"
                                 y3="-0.809201"
                                 z3="1.122377"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.848577"
                                 y3="-0.433362"
                                 z3="-0.50168"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.134051"
                                 y3="-2.802526"
                                 z3="-0.055897"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.964152"
                                 y3="-4.462369"
                                 z3="-1.090019"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.175058"
                                 y3="-0.089139"
                                 z3="1.457403"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.097664"
                                 y3="2.776061"
                                 z3="-0.840074"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.929494"
                                 y3="0.616922"
                                 z3="-0.724442"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.653664"
                                 y3="-0.679036"
                                 z3="-0.23079"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.88042"
                                 y3="-1.892542"
                                 z3="0.312863"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.363073"
                                 y3="-1.464989"
                                 z3="-2.117391"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.26706"
                                 y3="-2.158548"
                                 z3="-1.254333"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.923381"
                                 y3="2.407491"
                                 z3="-2.376971"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.957783"
                                 y3="-0.600723"
                                 z3="2.803679"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.356537"
                                 y3="-0.416833"
                                 z3="-1.419962"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.271063"
                                 y3="1.636564"
                                 z3="1.189583"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5663,2.3063,1.7882;.7037,-2.9297,-.2793;2.4895,1.4196,-.4084;.8909,2.5076,-.6169;1.2898,-3.22,1.3268;-1.5215,-.4381,1.3886;1.3475,4.0838,-.0638;-2.3915,-1.3155,-.3588;-3.883,3.3276,-.4886;-2.5956,2.2405,.0329;3.3591,-.8092,1.1224;2.8486,-.4334,-.5017;-1.1341,-2.8025,-.0559;.9642,-4.4624,-1.09;.1751,-.0891,1.4574;-1.0977,2.7761,-.8401;-2.9295,.6169,-.7244;.6537,-.679,-.2308;-3.8804,-1.8925,.3129;-2.3631,-1.465,-2.1174;2.2671,-2.1585,-1.2543;.9234,2.4075,-2.377;.9578,-.6007,2.8037;4.3565,-.4168,-1.42;.2711,1.6366,1.1896;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.66731407</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10058544</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">0.02485001</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">0.10058544</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02485001</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13258737</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">0.03327418</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="-2.566303"
                                 y3="2.308122"
                                 z3="1.811919"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.727305"
                                 y3="-2.910909"
                                 z3="-0.313581"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.510702"
                                 y3="1.449256"
                                 z3="-0.397537"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.892222"
                                 y3="2.502873"
                                 z3="-0.617553"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.272547"
                                 y3="-3.161525"
                                 z3="1.307777"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.54079"
                                 y3="-0.457847"
                                 z3="1.343345"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.371433"
                                 y3="4.071622"
                                 z3="-0.077205"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.387165"
                                 y3="-1.314302"
                                 z3="-0.368107"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.906553"
                                 y3="3.319836"
                                 z3="-0.450123"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.620284"
                                 y3="2.249457"
                                 z3="0.066934"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.379025"
                                 y3="-0.787433"
                                 z3="1.113711"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.874463"
                                 y3="-0.418789"
                                 z3="-0.511614"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.173411"
                                 y3="-2.786054"
                                 z3="-0.063303"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.893419"
                                 y3="-4.487142"
                                 z3="-1.050642"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.15677"
                                 y3="-0.076948"
                                 z3="1.418464"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.093179"
                                 y3="2.819478"
                                 z3="-0.829402"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.976551"
                                 y3="0.594917"
                                 z3="-0.707851"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.691368"
                                 y3="-0.673966"
                                 z3="-0.224264"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.859942"
                                 y3="-1.919625"
                                 z3="0.288251"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.409118"
                                 y3="-1.597577"
                                 z3="-2.087066"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.325016"
                                 y3="-2.160454"
                                 z3="-1.220078"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.027621"
                                 y3="2.465879"
                                 z3="-2.359612"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.904974"
                                 y3="-0.606652"
                                 z3="2.791863"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.364728"
                                 y3="-0.461336"
                                 z3="-1.448789"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.276902"
                                 y3="1.648919"
                                 z3="1.179465"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5663,2.3081,1.8119;.7273,-2.9109,-.3136;2.5107,1.4493,-.3975;.8922,2.5029,-.6176;1.2725,-3.1615,1.3078;-1.5408,-.4578,1.3433;1.3714,4.0716,-.0772;-2.3872,-1.3143,-.3681;-3.9066,3.3198,-.4501;-2.6203,2.2495,.0669;3.379,-.7874,1.1137;2.8745,-.4188,-.5116;-1.1734,-2.7861,-.0633;.8934,-4.4871,-1.0506;.1568,-.0769,1.4185;-1.0932,2.8195,-.8294;-2.9766,.5949,-.7079;.6914,-.674,-.2243;-3.8599,-1.9196,.2883;-2.4091,-1.5976,-2.0871;2.325,-2.1605,-1.2201;1.0276,2.4659,-2.3596;.905,-.6067,2.7919;4.3647,-.4613,-1.4488;.2769,1.6489,1.1795;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.67638924</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05335786</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">0.01482527</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">0.05335786</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01482527</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07799146</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">0.02483869</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="-2.595653"
                                 y3="2.333904"
                                 z3="1.831465"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.736665"
                                 y3="-2.937046"
                                 z3="-0.29426"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.482225"
                                 y3="1.42178"
                                 z3="-0.423746"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.888791"
                                 y3="2.520714"
                                 z3="-0.625229"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.28154"
                                 y3="-3.187613"
                                 z3="1.325541"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.537042"
                                 y3="-0.467243"
                                 z3="1.334703"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.419386"
                                 y3="4.09556"
                                 z3="-0.144243"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.398356"
                                 y3="-1.31462"
                                 z3="-0.381147"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.916336"
                                 y3="3.331673"
                                 z3="-0.441721"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.638214"
                                 y3="2.26686"
                                 z3="0.090128"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.409227"
                                 y3="-0.798364"
                                 z3="1.103401"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.882996"
                                 y3="-0.435682"
                                 z3="-0.513296"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.156604"
                                 y3="-2.773939"
                                 z3="-0.082241"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.924394"
                                 y3="-4.50912"
                                 z3="-1.032933"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.158745"
                                 y3="-0.077809"
                                 z3="1.436438"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.091984"
                                 y3="2.8361"
                                 z3="-0.782118"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.978317"
                                 y3="0.597781"
                                 z3="-0.664949"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.693297"
                                 y3="-0.684717"
                                 z3="-0.195929"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.88485"
                                 y3="-1.968228"
                                 z3="0.210259"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.376632"
                                 y3="-1.533032"
                                 z3="-2.110768"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.299566"
                                 y3="-2.160209"
                                 z3="-1.222644"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.977001"
                                 y3="2.448407"
                                 z3="-2.367584"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.894996"
                                 y3="-0.582899"
                                 z3="2.822227"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.376364"
                                 y3="-0.456223"
                                 z3="-1.441072"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.283996"
                                 y3="1.643766"
                                 z3="1.16472"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5957,2.3339,1.8315;.7367,-2.937,-.2943;2.4822,1.4218,-.4237;.8888,2.5207,-.6252;1.2815,-3.1876,1.3255;-1.537,-.4672,1.3347;1.4194,4.0956,-.1442;-2.3984,-1.3146,-.3811;-3.9163,3.3317,-.4417;-2.6382,2.2669,.0901;3.4092,-.7984,1.1034;2.883,-.4357,-.5133;-1.1566,-2.7739,-.0822;.9244,-4.5091,-1.0329;.1587,-.0778,1.4364;-1.092,2.8361,-.7821;-2.9783,.5978,-.6649;.6933,-.6847,-.1959;-3.8849,-1.9682,.2103;-2.3766,-1.533,-2.1108;2.2996,-2.1602,-1.2226;.977,2.4484,-2.3676;.895,-.5829,2.8222;4.3764,-.4562,-1.4411;.284,1.6438,1.1647;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.68440782</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04045999</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">0.01125071</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">0.04045999</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01125071</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17852095</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">0.05371821</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="-2.650359"
                                 y3="2.373176"
                                 z3="1.880414"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.76802"
                                 y3="-2.98369"
                                 z3="-0.268821"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.436099"
                                 y3="1.372604"
                                 z3="-0.476332"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.881476"
                                 y3="2.55527"
                                 z3="-0.648109"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.291878"
                                 y3="-3.229448"
                                 z3="1.359921"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.537632"
                                 y3="-0.49033"
                                 z3="1.302725"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.520696"
                                 y3="4.127078"
                                 z3="-0.285544"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.416427"
                                 y3="-1.312753"
                                 z3="-0.413783"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.949693"
                                 y3="3.353412"
                                 z3="-0.394299"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.67478"
                                 y3="2.300161"
                                 z3="0.144615"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.474348"
                                 y3="-0.806049"
                                 z3="1.090261"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.913174"
                                 y3="-0.466808"
                                 z3="-0.515686"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.120951"
                                 y3="-2.746735"
                                 z3="-0.132888"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.963218"
                                 y3="-4.568956"
                                 z3="-0.978543"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.151667"
                                 y3="-0.068825"
                                 z3="1.462559"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.092036"
                                 y3="2.887004"
                                 z3="-0.680942"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.99811"
                                 y3="0.599647"
                                 z3="-0.574124"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.715882"
                                 y3="-0.704942"
                                 z3="-0.11924"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.910752"
                                 y3="-2.072678"
                                 z3="0.031738"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.29933"
                                 y3="-1.389963"
                                 z3="-2.152673"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.273434"
                                 y3="-2.164673"
                                 z3="-1.218534"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.860136"
                                 y3="2.411775"
                                 z3="-2.38708"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.840553"
                                 y3="-0.520377"
                                 z3="2.889694"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.3987"
                                 y3="-0.486876"
                                 z3="-1.449811"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.295987"
                                 y3="1.642774"
                                 z3="1.129483"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6504,2.3732,1.8804;.768,-2.9837,-.2688;2.4361,1.3726,-.4763;.8815,2.5553,-.6481;1.2919,-3.2294,1.3599;-1.5376,-.4903,1.3027;1.5207,4.1271,-.2855;-2.4164,-1.3128,-.4138;-3.9497,3.3534,-.3943;-2.6748,2.3002,.1446;3.4743,-.806,1.0903;2.9132,-.4668,-.5157;-1.121,-2.7467,-.1329;.9632,-4.569,-.9785;.1517,-.0688,1.4626;-1.092,2.887,-.6809;-2.9981,.5996,-.5741;.7159,-.7049,-.1192;-3.9108,-2.0727,.0317;-2.2993,-1.39,-2.1527;2.2734,-2.1647,-1.2185;.8601,2.4118,-2.3871;.8406,-.5204,2.8897;4.3987,-.4869,-1.4498;.296,1.6428,1.1295;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.69272540</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02263164</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">0.00786067</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">0.02263164</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00786067</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05071885</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">0.01879798</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="-2.670798"
                                 y3="2.388075"
                                 z3="1.89617"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.781275"
                                 y3="-2.999244"
                                 z3="-0.26399"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.428048"
                                 y3="1.356882"
                                 z3="-0.50026"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.873955"
                                 y3="2.552899"
                                 z3="-0.660993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.291076"
                                 y3="-3.241143"
                                 z3="1.370487"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.539345"
                                 y3="-0.499892"
                                 z3="1.293622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.548665"
                                 y3="4.114796"
                                 z3="-0.324429"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.417336"
                                 y3="-1.30461"
                                 z3="-0.425173"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.970632"
                                 y3="3.366216"
                                 z3="-0.373877"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.689829"
                                 y3="2.316443"
                                 z3="0.159863"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.493735"
                                 y3="-0.800893"
                                 z3="1.087144"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.927561"
                                 y3="-0.479508"
                                 z3="-0.521463"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.108891"
                                 y3="-2.73996"
                                 z3="-0.154059"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.977797"
                                 y3="-4.584855"
                                 z3="-0.973187"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.147769"
                                 y3="-0.06523"
                                 z3="1.470795"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.099788"
                                 y3="2.91682"
                                 z3="-0.651493"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.018031"
                                 y3="0.609576"
                                 z3="-0.543227"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.735517"
                                 y3="-0.716453"
                                 z3="-0.081285"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.905988"
                                 y3="-2.097686"
                                 z3="-0.018981"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.266959"
                                 y3="-1.343453"
                                 z3="-2.163277"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.275394"
                                 y3="-2.176118"
                                 z3="-1.217193"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.818308"
                                 y3="2.38784"
                                 z3="-2.396804"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.808661"
                                 y3="-0.496803"
                                 z3="2.919359"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.4139"
                                 y3="-0.496595"
                                 z3="-1.455298"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.301136"
                                 y3="1.642694"
                                 z3="1.122548"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6708,2.3881,1.8962;.7813,-2.9992,-.264;2.428,1.3569,-.5003;.874,2.5529,-.661;1.2911,-3.2411,1.3705;-1.5393,-.4999,1.2936;1.5487,4.1148,-.3244;-2.4173,-1.3046,-.4252;-3.9706,3.3662,-.3739;-2.6898,2.3164,.1599;3.4937,-.8009,1.0871;2.9276,-.4795,-.5215;-1.1089,-2.74,-.1541;.9778,-4.5849,-.9732;.1478,-.0652,1.4708;-1.0998,2.9168,-.6515;-3.018,.6096,-.5432;.7355,-.7165,-.0813;-3.906,-2.0977,-.019;-2.267,-1.3435,-2.1633;2.2754,-2.1761,-1.2172;.8183,2.3878,-2.3968;.8087,-.4968,2.9194;4.4139,-.4966,-1.4553;.3011,1.6427,1.1225;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.69477267</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01550000</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">0.00693606</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">0.01550000</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00693606</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12556645</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">0.04128951</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="-2.71252"
                                 y3="2.419982"
                                 z3="1.912382"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.811082"
                                 y3="-3.030208"
                                 z3="-0.264711"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.422348"
                                 y3="1.327263"
                                 z3="-0.55455"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.8436"
                                 y3="2.520514"
                                 z3="-0.68422"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.289144"
                                 y3="-3.275166"
                                 z3="1.380694"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.537603"
                                 y3="-0.520724"
                                 z3="1.294752"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.578354"
                                 y3="4.05909"
                                 z3="-0.382346"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.398766"
                                 y3="-1.272962"
                                 z3="-0.439538"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.015772"
                                 y3="3.392125"
                                 z3="-0.365884"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.722134"
                                 y3="2.353624"
                                 z3="0.172496"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.5311"
                                 y3="-0.781088"
                                 z3="1.084596"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.960263"
                                 y3="-0.502056"
                                 z3="-0.533186"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.078184"
                                 y3="-2.732155"
                                 z3="-0.205207"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.995729"
                                 y3="-4.613524"
                                 z3="-0.98212"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.146319"
                                 y3="-0.064144"
                                 z3="1.501777"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.129325"
                                 y3="2.993678"
                                 z3="-0.603294"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.074129"
                                 y3="0.641213"
                                 z3="-0.493501"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.791809"
                                 y3="-0.74789"
                                 z3="0.010475"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.870569"
                                 y3="-2.120397"
                                 z3="-0.095413"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.186495"
                                 y3="-1.217886"
                                 z3="-2.169428"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.294909"
                                 y3="-2.199927"
                                 z3="-1.218553"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.711873"
                                 y3="2.314135"
                                 z3="-2.409992"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.737208"
                                 y3="-0.451289"
                                 z3="2.996176"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.436836"
                                 y3="-0.522019"
                                 z3="-1.48527"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.310123"
                                 y3="1.639611"
                                 z3="1.128866"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7125,2.42,1.9124;.8111,-3.0302,-.2647;2.4223,1.3273,-.5545;.8436,2.5205,-.6842;1.2891,-3.2752,1.3807;-1.5376,-.5207,1.2948;1.5784,4.0591,-.3823;-2.3988,-1.273,-.4395;-4.0158,3.3921,-.3659;-2.7221,2.3536,.1725;3.5311,-.7811,1.0846;2.9603,-.5021,-.5332;-1.0782,-2.7322,-.2052;.9957,-4.6135,-.9821;.1463,-.0641,1.5018;-1.1293,2.9937,-.6033;-3.0741,.6412,-.4935;.7918,-.7479,.0105;-3.8706,-2.1204,-.0954;-2.1865,-1.2179,-2.1694;2.2949,-2.1999,-1.2186;.7119,2.3141,-2.41;.7372,-.4513,2.9962;4.4368,-.522,-1.4853;.3101,1.6396,1.1289;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.69855269</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01761345</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">0.00563282</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">0.01761345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00563282</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06968689</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">0.02393244</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="-2.719034"
                                 y3="2.428614"
                                 z3="1.91908"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.822054"
                                 y3="-3.048412"
                                 z3="-0.263334"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.415635"
                                 y3="1.310329"
                                 z3="-0.588225"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.819321"
                                 y3="2.492051"
                                 z3="-0.695607"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.282494"
                                 y3="-3.306101"
                                 z3="1.386598"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.534658"
                                 y3="-0.527449"
                                 z3="1.299579"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.572358"
                                 y3="4.025615"
                                 z3="-0.419984"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.37395"
                                 y3="-1.24782"
                                 z3="-0.448985"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.029373"
                                 y3="3.408842"
                                 z3="-0.364641"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.734676"
                                 y3="2.370649"
                                 z3="0.176541"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.555545"
                                 y3="-0.765051"
                                 z3="1.084901"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.974783"
                                 y3="-0.509421"
                                 z3="-0.535406"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.060268"
                                 y3="-2.728376"
                                 z3="-0.23871"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.998227"
                                 y3="-4.627406"
                                 z3="-0.992023"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.148413"
                                 y3="-0.065884"
                                 z3="1.525264"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.146298"
                                 y3="3.029823"
                                 z3="-0.573294"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.101225"
                                 y3="0.660629"
                                 z3="-0.472125"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.824726"
                                 y3="-0.769681"
                                 z3="0.058048"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.842266"
                                 y3="-2.112066"
                                 z3="-0.13947"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.136916"
                                 y3="-1.149133"
                                 z3="-2.171615"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.306899"
                                 y3="-2.209585"
                                 z3="-1.211212"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.642186"
                                 y3="2.264804"
                                 z3="-2.413536"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.699363"
                                 y3="-0.424502"
                                 z3="3.040425"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.442765"
                                 y3="-0.527558"
                                 z3="-1.501533"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.309096"
                                 y3="1.63689"
                                 z3="1.134263"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.719,2.4286,1.9191;.8221,-3.0484,-.2633;2.4156,1.3103,-.5882;.8193,2.4921,-.6956;1.2825,-3.3061,1.3866;-1.5347,-.5274,1.2996;1.5724,4.0256,-.42;-2.3739,-1.2478,-.449;-4.0294,3.4088,-.3646;-2.7347,2.3706,.1765;3.5555,-.7651,1.0849;2.9748,-.5094,-.5354;-1.0603,-2.7284,-.2387;.9982,-4.6274,-.992;.1484,-.0659,1.5253;-1.1463,3.0298,-.5733;-3.1012,.6606,-.4721;.8247,-.7697,.058;-3.8423,-2.1121,-.1395;-2.1369,-1.1491,-2.1716;2.3069,-2.2096,-1.2112;.6422,2.2648,-2.4135;.6994,-.4245,3.0404;4.4428,-.5276,-1.5015;.3091,1.6369,1.1343;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70002686</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01721060</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">0.00514617</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">0.01721060</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00514617</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11810901</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">0.03905589</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="-2.718128"
                                 y3="2.433475"
                                 z3="1.9359"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.829924"
                                 y3="-3.075648"
                                 z3="-0.251343"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.392368"
                                 y3="1.284042"
                                 z3="-0.639525"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.780432"
                                 y3="2.449753"
                                 z3="-0.70828"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.260669"
                                 y3="-3.361118"
                                 z3="1.403787"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.528028"
                                 y3="-0.534204"
                                 z3="1.301292"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.548109"
                                 y3="3.987867"
                                 z3="-0.507684"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.326499"
                                 y3="-1.208251"
                                 z3="-0.471696"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.037335"
                                 y3="3.435348"
                                 z3="-0.343615"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.746233"
                                 y3="2.386689"
                                 z3="0.190893"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.602808"
                                 y3="-0.733657"
                                 z3="1.082415"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.989442"
                                 y3="-0.514964"
                                 z3="-0.532884"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.035849"
                                 y3="-2.719994"
                                 z3="-0.292845"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.996437"
                                 y3="-4.646188"
                                 z3="-0.99911"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.15226"
                                 y3="-0.068435"
                                 z3="1.563479"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.160944"
                                 y3="3.065394"
                                 z3="-0.524129"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.125763"
                                 y3="0.679228"
                                 z3="-0.445008"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.865532"
                                 y3="-0.80135"
                                 z3="0.123002"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.799321"
                                 y3="-2.087306"
                                 z3="-0.233362"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.043577"
                                 y3="-1.032951"
                                 z3="-2.179448"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.315666"
                                 y3="-2.219339"
                                 z3="-1.186151"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.524077"
                                 y3="2.174057"
                                 z3="-2.407543"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.65368"
                                 y3="-0.38404"
                                 z3="3.102404"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.441646"
                                 y3="-0.528983"
                                 z3="-1.522639"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.303826"
                                 y3="1.630374"
                                 z3="1.137091"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7181,2.4335,1.9359;.8299,-3.0756,-.2513;2.3924,1.284,-.6395;.7804,2.4498,-.7083;1.2607,-3.3611,1.4038;-1.528,-.5342,1.3013;1.5481,3.9879,-.5077;-2.3265,-1.2083,-.4717;-4.0373,3.4353,-.3436;-2.7462,2.3867,.1909;3.6028,-.7337,1.0824;2.9894,-.515,-.5329;-1.0358,-2.72,-.2928;.9964,-4.6462,-.9991;.1523,-.0684,1.5635;-1.1609,3.0654,-.5241;-3.1258,.6792,-.445;.8655,-.8014,.123;-3.7993,-2.0873,-.2334;-2.0436,-1.033,-2.1794;2.3157,-2.2193,-1.1862;.5241,2.1741,-2.4075;.6537,-.384,3.1024;4.4416,-.529,-1.5226;.3038,1.6304,1.1371;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70136632</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01785421</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">0.00496154</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">0.01785421</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00496154</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08077395</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">0.02774191</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="-2.71575"
                                 y3="2.426483"
                                 z3="1.954307"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.828258"
                                 y3="-3.089723"
                                 z3="-0.237102"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.372445"
                                 y3="1.270507"
                                 z3="-0.671916"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.756022"
                                 y3="2.424894"
                                 z3="-0.714599"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.233052"
                                 y3="-3.394016"
                                 z3="1.421997"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.522469"
                                 y3="-0.538005"
                                 z3="1.297914"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.524817"
                                 y3="3.972057"
                                 z3="-0.584981"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.291399"
                                 y3="-1.181153"
                                 z3="-0.491819"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.036965"
                                 y3="3.449633"
                                 z3="-0.311339"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.748971"
                                 y3="2.391607"
                                 z3="0.209725"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.634756"
                                 y3="-0.704098"
                                 z3="1.080038"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.993001"
                                 y3="-0.513885"
                                 z3="-0.527869"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.026014"
                                 y3="-2.71297"
                                 z3="-0.328999"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.991414"
                                 y3="-4.653351"
                                 z3="-0.999227"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.154131"
                                 y3="-0.068578"
                                 z3="1.584535"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.162427"
                                 y3="3.075991"
                                 z3="-0.492533"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.128501"
                                 y3="0.685555"
                                 z3="-0.429551"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.884371"
                                 y3="-0.818963"
                                 z3="0.161355"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.772748"
                                 y3="-2.06267"
                                 z3="-0.314136"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.964274"
                                 y3="-0.960695"
                                 z3="-2.186261"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.316241"
                                 y3="-2.22434"
                                 z3="-1.162684"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.44817"
                                 y3="2.100215"
                                 z3="-2.396392"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.633426"
                                 y3="-0.361099"
                                 z3="3.134957"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.432314"
                                 y3="-0.528988"
                                 z3="-1.535368"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.302299"
                                 y3="1.625392"
                                 z3="1.134948"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7157,2.4265,1.9543;.8283,-3.0897,-.2371;2.3724,1.2705,-.6719;.756,2.4249,-.7146;1.2331,-3.394,1.422;-1.5225,-.538,1.2979;1.5248,3.9721,-.585;-2.2914,-1.1812,-.4918;-4.037,3.4496,-.3113;-2.749,2.3916,.2097;3.6348,-.7041,1.08;2.993,-.5139,-.5279;-1.026,-2.713,-.329;.9914,-4.6534,-.9992;.1541,-.0686,1.5845;-1.1624,3.076,-.4925;-3.1285,.6856,-.4296;.8844,-.819,.1614;-3.7727,-2.0627,-.3141;-1.9643,-.9607,-2.1863;2.3162,-2.2243,-1.1627;.4482,2.1002,-2.3964;.6334,-.3611,3.135;4.4323,-.529,-1.5354;.3023,1.6254,1.1349;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70194093</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02053671</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">0.00453860</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">0.02053671</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00453860</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03885397</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">0.01200899</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="-2.704988"
                                 y3="2.408785"
                                 z3="1.971884"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.822496"
                                 y3="-3.090416"
                                 z3="-0.230182"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.367462"
                                 y3="1.271493"
                                 z3="-0.681091"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.752564"
                                 y3="2.423671"
                                 z3="-0.722065"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.211013"
                                 y3="-3.39671"
                                 z3="1.43238"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.521868"
                                 y3="-0.53928"
                                 z3="1.290349"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.516887"
                                 y3="3.976588"
                                 z3="-0.623835"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.282729"
                                 y3="-1.176392"
                                 z3="-0.502811"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.036662"
                                 y3="3.44711"
                                 z3="-0.276579"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.744407"
                                 y3="2.387916"
                                 z3="0.228185"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.635413"
                                 y3="-0.686129"
                                 z3="1.086543"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.99002"
                                 y3="-0.50982"
                                 z3="-0.521486"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.03062"
                                 y3="-2.713262"
                                 z3="-0.339268"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.984801"
                                 y3="-4.653817"
                                 z3="-0.992424"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.151285"
                                 y3="-0.064349"
                                 z3="1.578381"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.158149"
                                 y3="3.069931"
                                 z3="-0.485611"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.116451"
                                 y3="0.683474"
                                 z3="-0.422062"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.882617"
                                 y3="-0.821128"
                                 z3="0.165988"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.769942"
                                 y3="-2.054565"
                                 z3="-0.352079"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.931029"
                                 y3="-0.939693"
                                 z3="-2.19034"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.317934"
                                 y3="-2.227389"
                                 z3="-1.148728"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.433315"
                                 y3="2.068978"
                                 z3="-2.395543"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.632981"
                                 y3="-0.355049"
                                 z3="3.129933"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.428313"
                                 y3="-0.526632"
                                 z3="-1.529525"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.304944"
                                 y3="1.626485"
                                 z3="1.124986"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.705,2.4088,1.9719;.8225,-3.0904,-.2302;2.3675,1.2715,-.6811;.7526,2.4237,-.7221;1.211,-3.3967,1.4324;-1.5219,-.5393,1.2903;1.5169,3.9766,-.6238;-2.2827,-1.1764,-.5028;-4.0367,3.4471,-.2766;-2.7444,2.3879,.2282;3.6354,-.6861,1.0865;2.99,-.5098,-.5215;-1.0306,-2.7133,-.3393;.9848,-4.6538,-.9924;.1513,-.0643,1.5784;-1.1581,3.0699,-.4856;-3.1165,.6835,-.4221;.8826,-.8211,.166;-3.7699,-2.0546,-.3521;-1.931,-.9397,-2.1903;2.3179,-2.2274,-1.1487;.4333,2.069,-2.3955;.633,-.355,3.1299;4.4283,-.5266,-1.5295;.3049,1.6265,1.125;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70229499</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01451354</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">0.00391272</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">0.01451354</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391272</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04262045</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">0.01352110</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="-2.692325"
                                 y3="2.39458"
                                 z3="1.992263"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.817537"
                                 y3="-3.092644"
                                 z3="-0.22535"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.365235"
                                 y3="1.271601"
                                 z3="-0.691747"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.746335"
                                 y3="2.422121"
                                 z3="-0.734479"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.185634"
                                 y3="-3.399678"
                                 z3="1.441662"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.519022"
                                 y3="-0.545767"
                                 z3="1.286075"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.510719"
                                 y3="3.976947"
                                 z3="-0.663921"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.274775"
                                 y3="-1.170591"
                                 z3="-0.512564"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.044611"
                                 y3="3.443007"
                                 z3="-0.241705"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.742595"
                                 y3="2.38849"
                                 z3="0.248661"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.626127"
                                 y3="-0.664265"
                                 z3="1.099512"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.987972"
                                 y3="-0.507016"
                                 z3="-0.513475"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.034133"
                                 y3="-2.715807"
                                 z3="-0.348567"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.977782"
                                 y3="-4.655919"
                                 z3="-0.988207"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.149308"
                                 y3="-0.060358"
                                 z3="1.56695"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.159288"
                                 y3="3.069774"
                                 z3="-0.478992"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.10527"
                                 y3="0.686262"
                                 z3="-0.409705"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.883155"
                                 y3="-0.825944"
                                 z3="0.170208"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.766875"
                                 y3="-2.04621"
                                 z3="-0.394699"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.892341"
                                 y3="-0.911347"
                                 z3="-2.190018"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.32748"
                                 y3="-2.236674"
                                 z3="-1.130318"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.412766"
                                 y3="2.035804"
                                 z3="-2.397927"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.636235"
                                 y3="-0.350375"
                                 z3="3.11765"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.427114"
                                 y3="-0.523552"
                                 z3="-1.520587"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.313037"
                                 y3="1.627359"
                                 z3="1.114281"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6923,2.3946,1.9923;.8175,-3.0926,-.2253;2.3652,1.2716,-.6917;.7463,2.4221,-.7345;1.1856,-3.3997,1.4417;-1.519,-.5458,1.2861;1.5107,3.9769,-.6639;-2.2748,-1.1706,-.5126;-4.0446,3.443,-.2417;-2.7426,2.3885,.2487;3.6261,-.6643,1.0995;2.988,-.507,-.5135;-1.0341,-2.7158,-.3486;.9778,-4.6559,-.9882;.1493,-.0604,1.567;-1.1593,3.0698,-.479;-3.1053,.6863,-.4097;.8832,-.8259,.1702;-3.7669,-2.0462,-.3947;-1.8923,-.9113,-2.19;2.3275,-2.2367,-1.1303;.4128,2.0358,-2.3979;.6362,-.3504,3.1176;4.4271,-.5236,-1.5206;.313,1.6274,1.1143;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70258440</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01200328</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">0.00336919</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">0.01200328</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336919</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03970132</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">0.01256267</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="-2.684975"
                                 y3="2.393731"
                                 z3="2.006353"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.814916"
                                 y3="-3.097727"
                                 z3="-0.223155"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.362234"
                                 y3="1.269166"
                                 z3="-0.701658"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.735768"
                                 y3="2.417167"
                                 z3="-0.746845"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.16672"
                                 y3="-3.410063"
                                 z3="1.446579"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.513888"
                                 y3="-0.555807"
                                 z3="1.288942"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.503708"
                                 y3="3.970536"
                                 z3="-0.699703"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.266862"
                                 y3="-1.16219"
                                 z3="-0.517318"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.057429"
                                 y3="3.443448"
                                 z3="-0.219279"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.747067"
                                 y3="2.395001"
                                 z3="0.262892"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.620062"
                                 y3="-0.645741"
                                 z3="1.113005"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.988258"
                                 y3="-0.50664"
                                 z3="-0.504913"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.035194"
                                 y3="-2.717583"
                                 z3="-0.355167"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.973023"
                                 y3="-4.658701"
                                 z3="-0.99169"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.151397"
                                 y3="-0.060434"
                                 z3="1.559483"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.167323"
                                 y3="3.073476"
                                 z3="-0.473674"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.101365"
                                 y3="0.69387"
                                 z3="-0.399121"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.888542"
                                 y3="-0.834899"
                                 z3="0.173729"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.762517"
                                 y3="-2.035136"
                                 z3="-0.434401"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.856175"
                                 y3="-0.878518"
                                 z3="-2.182737"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.342489"
                                 y3="-2.249692"
                                 z3="-1.10904"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.385889"
                                 y3="2.008758"
                                 z3="-2.400337"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.644154"
                                 y3="-0.349042"
                                 z3="3.107518"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.427971"
                                 y3="-0.518797"
                                 z3="-1.512427"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.322863"
                                 y3="1.625617"
                                 z3="1.107962"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.685,2.3937,2.0064;.8149,-3.0977,-.2232;2.3622,1.2692,-.7017;.7358,2.4172,-.7468;1.1667,-3.4101,1.4466;-1.5139,-.5558,1.2889;1.5037,3.9705,-.6997;-2.2669,-1.1622,-.5173;-4.0574,3.4434,-.2193;-2.7471,2.395,.2629;3.6201,-.6457,1.113;2.9883,-.5066,-.5049;-1.0352,-2.7176,-.3552;.973,-4.6587,-.9917;.1514,-.0604,1.5595;-1.1673,3.0735,-.4737;-3.1014,.6939,-.3991;.8885,-.8349,.1737;-3.7625,-2.0351,-.4344;-1.8562,-.8785,-2.1827;2.3425,-2.2497,-1.109;.3859,2.0088,-2.4003;.6442,-.349,3.1075;4.428,-.5188,-1.5124;.3229,1.6256,1.108;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70279627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01132319</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">0.00315935</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">0.01132319</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315935</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01649653</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">0.00611489</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="-2.680751"
                                 y3="2.402257"
                                 z3="2.010472"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.814843"
                                 y3="-3.099012"
                                 z3="-0.225076"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.360629"
                                 y3="1.268551"
                                 z3="-0.701187"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.730415"
                                 y3="2.416415"
                                 z3="-0.753991"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.163317"
                                 y3="-3.419389"
                                 z3="1.44389"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.511616"
                                 y3="-0.562344"
                                 z3="1.293123"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.502001"
                                 y3="3.968182"
                                 z3="-0.711468"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.268206"
                                 y3="-1.16066"
                                 z3="-0.515447"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.068552"
                                 y3="3.447533"
                                 z3="-0.211599"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.754162"
                                 y3="2.401612"
                                 z3="0.266915"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.619181"
                                 y3="-0.63881"
                                 z3="1.122588"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.988977"
                                 y3="-0.507032"
                                 z3="-0.49615"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.037222"
                                 y3="-2.718271"
                                 z3="-0.350872"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.9714"
                                 y3="-4.657618"
                                 z3="-0.999245"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.154241"
                                 y3="-0.063051"
                                 z3="1.55397"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.175725"
                                 y3="3.073707"
                                 z3="-0.476033"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.101659"
                                 y3="0.699825"
                                 z3="-0.39534"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.891433"
                                 y3="-0.839866"
                                 z3="0.166974"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.766701"
                                 y3="-2.031024"
                                 z3="-0.447549"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.847307"
                                 y3="-0.87229"
                                 z3="-2.176902"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.358986"
                                 y3="-2.260499"
                                 z3="-1.093179"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.380283"
                                 y3="2.008545"
                                 z3="-2.406863"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.655619"
                                 y3="-0.35379"
                                 z3="3.097713"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.428066"
                                 y3="-0.516833"
                                 z3="-1.504827"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.327711"
                                 y3="1.623665"
                                 z3="1.105082"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6808,2.4023,2.0105;.8148,-3.099,-.2251;2.3606,1.2686,-.7012;.7304,2.4164,-.754;1.1633,-3.4194,1.4439;-1.5116,-.5623,1.2931;1.502,3.9682,-.7115;-2.2682,-1.1607,-.5154;-4.0686,3.4475,-.2116;-2.7542,2.4016,.2669;3.6192,-.6388,1.1226;2.989,-.507,-.4961;-1.0372,-2.7183,-.3509;.9714,-4.6576,-.9992;.1542,-.0631,1.554;-1.1757,3.0737,-.476;-3.1017,.6998,-.3953;.8914,-.8399,.167;-3.7667,-2.031,-.4475;-1.8473,-.8723,-2.1769;2.359,-2.2605,-1.0932;.3803,2.0085,-2.4069;.6556,-.3538,3.0977;4.4281,-.5168,-1.5048;.3277,1.6237,1.1051;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70297264</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01122041</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">0.00313370</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">0.01122041</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00313370</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01995560</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">0.00656283</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="-2.679284"
                                 y3="2.413029"
                                 z3="2.010905"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.816266"
                                 y3="-3.100442"
                                 z3="-0.226861"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.355097"
                                 y3="1.265479"
                                 z3="-0.701654"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.724351"
                                 y3="2.41397"
                                 z3="-0.759623"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.163075"
                                 y3="-3.434891"
                                 z3="1.439677"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.510477"
                                 y3="-0.567112"
                                 z3="1.296647"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.500067"
                                 y3="3.963562"
                                 z3="-0.722678"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.269004"
                                 y3="-1.159119"
                                 z3="-0.512943"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.077479"
                                 y3="3.455271"
                                 z3="-0.208708"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.762793"
                                 y3="2.408488"
                                 z3="0.26776"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.627968"
                                 y3="-0.631267"
                                 z3="1.129015"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.990231"
                                 y3="-0.508484"
                                 z3="-0.487325"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.037897"
                                 y3="-2.716738"
                                 z3="-0.346558"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.970378"
                                 y3="-4.654624"
                                 z3="-1.010287"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.157736"
                                 y3="-0.066857"
                                 z3="1.553283"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.183027"
                                 y3="3.074573"
                                 z3="-0.477074"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.104784"
                                 y3="0.704799"
                                 z3="-0.391917"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.895912"
                                 y3="-0.84522"
                                 z3="0.161019"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.769459"
                                 y3="-2.027311"
                                 z3="-0.459859"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.84022"
                                 y3="-0.859715"
                                 z3="-2.169571"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.378267"
                                 y3="-2.273351"
                                 z3="-1.073224"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.370472"
                                 y3="2.008441"
                                 z3="-2.411492"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.665176"
                                 y3="-0.357678"
                                 z3="3.094762"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.425861"
                                 y3="-0.515437"
                                 z3="-1.500984"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.328767"
                                 y3="1.620433"
                                 z3="1.102688"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6793,2.413,2.0109;.8163,-3.1004,-.2269;2.3551,1.2655,-.7017;.7244,2.414,-.7596;1.1631,-3.4349,1.4397;-1.5105,-.5671,1.2966;1.5001,3.9636,-.7227;-2.269,-1.1591,-.5129;-4.0775,3.4553,-.2087;-2.7628,2.4085,.2678;3.628,-.6313,1.129;2.9902,-.5085,-.4873;-1.0379,-2.7167,-.3466;.9704,-4.6546,-1.0103;.1577,-.0669,1.5533;-1.183,3.0746,-.4771;-3.1048,.7048,-.3919;.8959,-.8452,.161;-3.7695,-2.0273,-.4599;-1.8402,-.8597,-2.1696;2.3783,-2.2734,-1.0732;.3705,2.0084,-2.4115;.6652,-.3577,3.0948;4.4259,-.5154,-1.501;.3288,1.6204,1.1027;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70315921</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01177113</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">0.00325601</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">0.01177113</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325601</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02117058</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">0.00544509</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="-2.682424"
                                 y3="2.41828"
                                 z3="2.010201"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.81781"
                                 y3="-3.099962"
                                 z3="-0.22707"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.348254"
                                 y3="1.262425"
                                 z3="-0.703073"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.721721"
                                 y3="2.413317"
                                 z3="-0.762597"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.161466"
                                 y3="-3.448577"
                                 z3="1.437153"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.510379"
                                 y3="-0.567971"
                                 z3="1.296516"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.49989"
                                 y3="3.961888"
                                 z3="-0.727162"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.269961"
                                 y3="-1.159251"
                                 z3="-0.511643"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.079755"
                                 y3="3.463219"
                                 z3="-0.207674"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.767792"
                                 y3="2.412233"
                                 z3="0.267367"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.638854"
                                 y3="-0.621068"
                                 z3="1.130858"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.989864"
                                 y3="-0.509644"
                                 z3="-0.481654"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.038804"
                                 y3="-2.713554"
                                 z3="-0.342171"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.967891"
                                 y3="-4.649436"
                                 z3="-1.020552"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.16016"
                                 y3="-0.069929"
                                 z3="1.553282"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.184727"
                                 y3="3.075267"
                                 z3="-0.475507"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.108281"
                                 y3="0.707071"
                                 z3="-0.388525"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.89866"
                                 y3="-0.8484"
                                 z3="0.154642"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.772161"
                                 y3="-2.025437"
                                 z3="-0.465483"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.835989"
                                 y3="-0.854997"
                                 z3="-2.166086"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.397293"
                                 y3="-2.286795"
                                 z3="-1.052053"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.366318"
                                 y3="2.008751"
                                 z3="-2.414532"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.671473"
                                 y3="-0.36121"
                                 z3="3.094289"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.420027"
                                 y3="-0.513177"
                                 z3="-1.502854"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.325792"
                                 y3="1.616757"
                                 z3="1.099328"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6824,2.4183,2.0102;.8178,-3.1,-.2271;2.3483,1.2624,-.7031;.7217,2.4133,-.7626;1.1615,-3.4486,1.4372;-1.5104,-.568,1.2965;1.4999,3.9619,-.7272;-2.27,-1.1593,-.5116;-4.0798,3.4632,-.2077;-2.7678,2.4122,.2674;3.6389,-.6211,1.1309;2.9899,-.5096,-.4817;-1.0388,-2.7136,-.3422;.9679,-4.6494,-1.0206;.1602,-.0699,1.5533;-1.1847,3.0753,-.4755;-3.1083,.7071,-.3885;.8987,-.8484,.1546;-3.7722,-2.0254,-.4655;-1.836,-.855,-2.1661;2.3973,-2.2868,-1.0521;.3663,2.0088,-2.4145;.6715,-.3612,3.0943;4.42,-.5132,-1.5029;.3258,1.6168,1.0993;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70335772</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01187886</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">0.00342734</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">0.01187886</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342734</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03990348</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">0.00970984</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="-2.694132"
                                 y3="2.417054"
                                 z3="2.010678"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.821615"
                                 y3="-3.098576"
                                 z3="-0.222824"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.336413"
                                 y3="1.256832"
                                 z3="-0.71047"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.72115"
                                 y3="2.413811"
                                 z3="-0.765202"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.150737"
                                 y3="-3.468636"
                                 z3="1.439587"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.510085"
                                 y3="-0.565681"
                                 z3="1.292045"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.50251"
                                 y3="3.961507"
                                 z3="-0.73104"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.268428"
                                 y3="-1.16039"
                                 z3="-0.51367"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.073337"
                                 y3="3.471395"
                                 z3="-0.210597"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.768461"
                                 y3="2.412901"
                                 z3="0.267538"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.656422"
                                 y3="-0.595754"
                                 z3="1.128821"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.987663"
                                 y3="-0.511449"
                                 z3="-0.477092"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.038042"
                                 y3="-2.706794"
                                 z3="-0.338571"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.960933"
                                 y3="-4.63988"
                                 z3="-1.033811"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.162406"
                                 y3="-0.073532"
                                 z3="1.553193"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.178736"
                                 y3="3.078976"
                                 z3="-0.464977"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.114687"
                                 y3="0.706601"
                                 z3="-0.380743"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.902074"
                                 y3="-0.85287"
                                 z3="0.148016"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.772176"
                                 y3="-2.024895"
                                 z3="-0.473339"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.829536"
                                 y3="-0.842871"
                                 z3="-2.16458"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.429032"
                                 y3="-2.31061"
                                 z3="-1.012149"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.356647"
                                 y3="2.008876"
                                 z3="-2.41551"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.675134"
                                 y3="-0.365711"
                                 z3="3.095241"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.402832"
                                 y3="-0.510801"
                                 z3="-1.518756"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.317251"
                                 y3="1.610299"
                                 z3="1.093211"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6941,2.4171,2.0107;.8216,-3.0986,-.2228;2.3364,1.2568,-.7105;.7211,2.4138,-.7652;1.1507,-3.4686,1.4396;-1.5101,-.5657,1.292;1.5025,3.9615,-.731;-2.2684,-1.1604,-.5137;-4.0733,3.4714,-.2106;-2.7685,2.4129,.2675;3.6564,-.5958,1.1288;2.9877,-.5114,-.4771;-1.038,-2.7068,-.3386;.9609,-4.6399,-1.0338;.1624,-.0735,1.5532;-1.1787,3.079,-.465;-3.1147,.7066,-.3807;.9021,-.8529,.148;-3.7722,-2.0249,-.4733;-1.8295,-.8429,-2.1646;2.429,-2.3106,-1.0121;.3566,2.0089,-2.4155;.6751,-.3657,3.0952;4.4028,-.5108,-1.5188;.3173,1.6103,1.0932;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70370217</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01131777</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">0.00365581</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">0.01131777</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00365581</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02975302</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">0.00823323</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="-2.708712"
                                 y3="2.414802"
                                 z3="2.010197"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.82515"
                                 y3="-3.097321"
                                 z3="-0.216029"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.327575"
                                 y3="1.253182"
                                 z3="-0.716509"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.725114"
                                 y3="2.417382"
                                 z3="-0.764389"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.138921"
                                 y3="-3.479676"
                                 z3="1.446289"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.50878"
                                 y3="-0.561254"
                                 z3="1.287776"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.508245"
                                 y3="3.964201"
                                 z3="-0.722479"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.26773"
                                 y3="-1.163918"
                                 z3="-0.516361"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.061711"
                                 y3="3.471491"
                                 z3="-0.222556"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.76352"
                                 y3="2.409992"
                                 z3="0.266366"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.666889"
                                 y3="-0.575153"
                                 z3="1.123339"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.984793"
                                 y3="-0.513246"
                                 z3="-0.478104"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.036702"
                                 y3="-2.70171"
                                 z3="-0.335138"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.953437"
                                 y3="-4.632026"
                                 z3="-1.040922"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.163374"
                                 y3="-0.076314"
                                 z3="1.550797"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.168561"
                                 y3="3.082783"
                                 z3="-0.4536"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.119107"
                                 y3="0.703485"
                                 z3="-0.374642"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.90207"
                                 y3="-0.855649"
                                 z3="0.142264"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.771331"
                                 y3="-2.027873"
                                 z3="-0.469024"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.834631"
                                 y3="-0.842446"
                                 z3="-2.168115"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.451012"
                                 y3="-2.328099"
                                 z3="-0.982396"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.356389"
                                 y3="2.020285"
                                 z3="-2.415937"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.677198"
                                 y3="-0.372831"
                                 z3="3.091855"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.386503"
                                 y3="-0.504913"
                                 z3="-1.537699"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.309316"
                                 y3="1.604628"
                                 z3="1.090018"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7087,2.4148,2.0102;.8252,-3.0973,-.216;2.3276,1.2532,-.7165;.7251,2.4174,-.7644;1.1389,-3.4797,1.4463;-1.5088,-.5613,1.2878;1.5082,3.9642,-.7225;-2.2677,-1.1639,-.5164;-4.0617,3.4715,-.2226;-2.7635,2.41,.2664;3.6669,-.5752,1.1233;2.9848,-.5132,-.4781;-1.0367,-2.7017,-.3351;.9534,-4.632,-1.0409;.1634,-.0763,1.5508;-1.1686,3.0828,-.4536;-3.1191,.7035,-.3746;.9021,-.8556,.1423;-3.7713,-2.0279,-.469;-1.8346,-.8424,-2.1681;2.451,-2.3281,-.9824;.3564,2.0203,-2.4159;.6772,-.3728,3.0919;4.3865,-.5049,-1.5377;.3093,1.6046,1.09;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70401390</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01253094</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">0.00362070</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">0.01253094</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362070</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02940904</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">0.01122903</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="-2.732084"
                                 y3="2.422902"
                                 z3="2.006104"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.830512"
                                 y3="-3.096846"
                                 z3="-0.206635"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.318459"
                                 y3="1.249051"
                                 z3="-0.720441"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.732336"
                                 y3="2.424347"
                                 z3="-0.760263"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.126957"
                                 y3="-3.49143"
                                 z3="1.455634"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.504888"
                                 y3="-0.555835"
                                 z3="1.286426"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.519266"
                                 y3="3.968966"
                                 z3="-0.699794"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.268179"
                                 y3="-1.170079"
                                 z3="-0.517521"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.048087"
                                 y3="3.464219"
                                 z3="-0.251963"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.756716"
                                 y3="2.406249"
                                 z3="0.261264"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.679907"
                                 y3="-0.557201"
                                 z3="1.115277"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.983482"
                                 y3="-0.515763"
                                 z3="-0.480385"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.033492"
                                 y3="-2.696955"
                                 z3="-0.330412"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.942421"
                                 y3="-4.623571"
                                 z3="-1.048147"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.164893"
                                 y3="-0.080506"
                                 z3="1.547111"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.156349"
                                 y3="3.088754"
                                 z3="-0.440574"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.123654"
                                 y3="0.698112"
                                 z3="-0.368435"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.901029"
                                 y3="-0.859271"
                                 z3="0.136314"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.77012"
                                 y3="-2.035422"
                                 z3="-0.452902"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.852867"
                                 y3="-0.850676"
                                 z3="-2.174489"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.4715"
                                 y3="-2.342872"
                                 z3="-0.953452"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.361158"
                                 y3="2.049694"
                                 z3="-2.417222"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.68271"
                                 y3="-0.386918"
                                 z3="3.083299"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.365529"
                                 y3="-0.496914"
                                 z3="-1.564881"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.301476"
                                 y3="1.597765"
                                 z3="1.091087"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7321,2.4229,2.0061;.8305,-3.0968,-.2066;2.3185,1.2491,-.7204;.7323,2.4243,-.7603;1.127,-3.4914,1.4556;-1.5049,-.5558,1.2864;1.5193,3.969,-.6998;-2.2682,-1.1701,-.5175;-4.0481,3.4642,-.252;-2.7567,2.4062,.2613;3.6799,-.5572,1.1153;2.9835,-.5158,-.4804;-1.0335,-2.697,-.3304;.9424,-4.6236,-1.0481;.1649,-.0805,1.5471;-1.1563,3.0888,-.4406;-3.1237,.6981,-.3684;.901,-.8593,.1363;-3.7701,-2.0354,-.4529;-1.8529,-.8507,-2.1745;2.4715,-2.3429,-.9535;.3612,2.0497,-2.4172;.6827,-.3869,3.0833;4.3655,-.4969,-1.5649;.3015,1.5978,1.0911;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70439690</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01229083</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">0.00329380</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">0.01229083</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329380</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04783754</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">0.01446328</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="-2.758856"
                                 y3="2.4497"
                                 z3="1.99441"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.834924"
                                 y3="-3.098727"
                                 z3="-0.195278"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.310626"
                                 y3="1.244765"
                                 z3="-0.71877"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.740881"
                                 y3="2.433551"
                                 z3="-0.753274"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.121453"
                                 y3="-3.506228"
                                 z3="1.464837"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.500135"
                                 y3="-0.551235"
                                 z3="1.292011"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.534146"
                                 y3="3.972652"
                                 z3="-0.662226"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.271896"
                                 y3="-1.178713"
                                 z3="-0.51285"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.039755"
                                 y3="3.447593"
                                 z3="-0.2998"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.752415"
                                 y3="2.40386"
                                 z3="0.249612"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.698237"
                                 y3="-0.552492"
                                 z3="1.10671"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.985753"
                                 y3="-0.519012"
                                 z3="-0.482011"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.030618"
                                 y3="-2.696003"
                                 z3="-0.323948"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.929657"
                                 y3="-4.61332"
                                 z3="-1.059574"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.166516"
                                 y3="-0.085116"
                                 z3="1.542931"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.148523"
                                 y3="3.09519"
                                 z3="-0.433262"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.124781"
                                 y3="0.690938"
                                 z3="-0.364378"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.899434"
                                 y3="-0.864186"
                                 z3="0.132008"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.770164"
                                 y3="-2.046475"
                                 z3="-0.422713"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.886011"
                                 y3="-0.868495"
                                 z3="-2.178384"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.480175"
                                 y3="-2.348578"
                                 z3="-0.936975"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.376642"
                                 y3="2.096838"
                                 z3="-2.419814"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.695667"
                                 y3="-0.407771"
                                 z3="3.068956"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.346976"
                                 y3="-0.481353"
                                 z3="-1.591361"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.297269"
                                 y3="1.592417"
                                 z3="1.098144"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7589,2.4497,1.9944;.8349,-3.0987,-.1953;2.3106,1.2448,-.7188;.7409,2.4336,-.7533;1.1215,-3.5062,1.4648;-1.5001,-.5512,1.292;1.5341,3.9727,-.6622;-2.2719,-1.1787,-.5129;-4.0398,3.4476,-.2998;-2.7524,2.4039,.2496;3.6982,-.5525,1.1067;2.9858,-.519,-.482;-1.0306,-2.696,-.3239;.9297,-4.6133,-1.0596;.1665,-.0851,1.5429;-1.1485,3.0952,-.4333;-3.1248,.6909,-.3644;.8994,-.8642,.132;-3.7702,-2.0465,-.4227;-1.886,-.8685,-2.1784;2.4802,-2.3486,-.937;.3766,2.0968,-2.4198;.6957,-.4078,3.069;4.347,-.4814,-1.5914;.2973,1.5924,1.0981;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70487929</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00943676</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">0.00285542</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">0.00943676</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00285542</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05136759</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">0.01581153</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="-2.780612"
                                 y3="2.484812"
                                 z3="1.977201"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.837152"
                                 y3="-3.100459"
                                 z3="-0.183939"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.305158"
                                 y3="1.240845"
                                 z3="-0.710649"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.748483"
                                 y3="2.442869"
                                 z3="-0.74578"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.126757"
                                 y3="-3.529335"
                                 z3="1.470036"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499651"
                                 y3="-0.548189"
                                 z3="1.301042"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.54944"
                                 y3="3.974834"
                                 z3="-0.619408"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.278667"
                                 y3="-1.187764"
                                 z3="-0.502836"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.040154"
                                 y3="3.431465"
                                 z3="-0.349034"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.754328"
                                 y3="2.404375"
                                 z3="0.233665"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.726104"
                                 y3="-0.559103"
                                 z3="1.099277"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.991552"
                                 y3="-0.521382"
                                 z3="-0.478846"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.029433"
                                 y3="-2.697269"
                                 z3="-0.315599"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.911546"
                                 y3="-4.600013"
                                 z3="-1.075542"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.166109"
                                 y3="-0.087395"
                                 z3="1.53946"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.148104"
                                 y3="3.097471"
                                 z3="-0.434937"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.12088"
                                 y3="0.683491"
                                 z3="-0.36379"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.89908"
                                 y3="-0.868768"
                                 z3="0.129587"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.774449"
                                 y3="-2.057192"
                                 z3="-0.38985"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.918781"
                                 y3="-0.896543"
                                 z3="-2.1781"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.48078"
                                 y3="-2.347064"
                                 z3="-0.930117"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.398725"
                                 y3="2.148206"
                                 z3="-2.423498"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.714252"
                                 y3="-0.428077"
                                 z3="3.053564"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.329794"
                                 y3="-0.461971"
                                 z3="-1.61352"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.295326"
                                 y3="1.591957"
                                 z3="1.106612"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7806,2.4848,1.9772;.8372,-3.1005,-.1839;2.3052,1.2408,-.7106;.7485,2.4429,-.7458;1.1268,-3.5293,1.47;-1.4997,-.5482,1.301;1.5494,3.9748,-.6194;-2.2787,-1.1878,-.5028;-4.0402,3.4315,-.349;-2.7543,2.4044,.2337;3.7261,-.5591,1.0993;2.9916,-.5214,-.4788;-1.0294,-2.6973,-.3156;.9115,-4.6,-1.0755;.1661,-.0874,1.5395;-1.1481,3.0975,-.4349;-3.1209,.6835,-.3638;.8991,-.8688,.1296;-3.7744,-2.0572,-.3898;-1.9188,-.8965,-2.1781;2.4808,-2.3471,-.9301;.3987,2.1482,-2.4235;.7143,-.4281,3.0536;4.3298,-.462,-1.6135;.2953,1.592,1.1066;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70536854</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00716686</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">0.00249937</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">0.00716686</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00249937</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03253491</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">0.01107684</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="-2.79693"
                                 y3="2.508597"
                                 z3="1.962936"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.838104"
                                 y3="-3.102401"
                                 z3="-0.174911"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.300464"
                                 y3="1.236239"
                                 z3="-0.703186"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.751179"
                                 y3="2.445995"
                                 z3="-0.740102"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.135603"
                                 y3="-3.555214"
                                 z3="1.471377"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.503215"
                                 y3="-0.547811"
                                 z3="1.308258"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.557547"
                                 y3="3.972653"
                                 z3="-0.591814"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.282385"
                                 y3="-1.191459"
                                 z3="-0.493976"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.046681"
                                 y3="3.424797"
                                 z3="-0.381569"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.761098"
                                 y3="2.40844"
                                 z3="0.220644"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.756518"
                                 y3="-0.565773"
                                 z3="1.092053"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.998385"
                                 y3="-0.523367"
                                 z3="-0.474701"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.027483"
                                 y3="-2.69682"
                                 z3="-0.309777"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.894073"
                                 y3="-4.587043"
                                 z3="-1.092101"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.163815"
                                 y3="-0.086727"
                                 z3="1.540146"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.151603"
                                 y3="3.097365"
                                 z3="-0.439662"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.114557"
                                 y3="0.679592"
                                 z3="-0.363752"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.902209"
                                 y3="-0.872795"
                                 z3="0.133903"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.777256"
                                 y3="-2.061835"
                                 z3="-0.372355"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.930656"
                                 y3="-0.911707"
                                 z3="-2.17353"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.4797"
                                 y3="-2.344839"
                                 z3="-0.925707"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.413413"
                                 y3="2.174809"
                                 z3="-2.424514"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.727085"
                                 y3="-0.437505"
                                 z3="3.047704"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.314898"
                                 y3="-0.448069"
                                 z3="-1.632629"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.294072"
                                 y3="1.594678"
                                 z3="1.112264"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7969,2.5086,1.9629;.8381,-3.1024,-.1749;2.3005,1.2362,-.7032;.7512,2.446,-.7401;1.1356,-3.5552,1.4714;-1.5032,-.5478,1.3083;1.5575,3.9727,-.5918;-2.2824,-1.1915,-.494;-4.0467,3.4248,-.3816;-2.7611,2.4084,.2206;3.7565,-.5658,1.0921;2.9984,-.5234,-.4747;-1.0275,-2.6968,-.3098;.8941,-4.587,-1.0921;.1638,-.0867,1.5401;-1.1516,3.0974,-.4397;-3.1146,.6796,-.3638;.9022,-.8728,.1339;-3.7773,-2.0618,-.3724;-1.9307,-.9117,-2.1735;2.4797,-2.3448,-.9257;.4134,2.1748,-2.4245;.7271,-.4375,3.0477;4.3149,-.4481,-1.6326;.2941,1.5947,1.1123;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70573994</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00533469</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">0.00205082</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">0.00533469</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205082</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03396551</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">0.00936459</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="-2.808439"
                                 y3="2.514938"
                                 z3="1.952264"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.837411"
                                 y3="-3.105107"
                                 z3="-0.168917"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.29726"
                                 y3="1.231305"
                                 z3="-0.694734"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.749383"
                                 y3="2.441886"
                                 z3="-0.734916"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.148144"
                                 y3="-3.584761"
                                 z3="1.467948"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.512108"
                                 y3="-0.55086"
                                 z3="1.313121"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.555993"
                                 y3="3.967545"
                                 z3="-0.578537"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.283087"
                                 y3="-1.18888"
                                 z3="-0.486206"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.058901"
                                 y3="3.432065"
                                 z3="-0.395196"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.772951"
                                 y3="2.417126"
                                 z3="0.2100"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.790483"
                                 y3="-0.570584"
                                 z3="1.081251"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.005174"
                                 y3="-0.525753"
                                 z3="-0.472752"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.025047"
                                 y3="-2.693671"
                                 z3="-0.302476"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.877603"
                                 y3="-4.574089"
                                 z3="-1.11199"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.158401"
                                 y3="-0.082365"
                                 z3="1.545406"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.158162"
                                 y3="3.093166"
                                 z3="-0.448754"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.10549"
                                 y3="0.681242"
                                 z3="-0.366105"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.909076"
                                 y3="-0.87616"
                                 z3="0.146165"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.77914"
                                 y3="-2.058592"
                                 z3="-0.370166"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.915862"
                                 y3="-0.913016"
                                 z3="-2.163955"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.479745"
                                 y3="-2.345227"
                                 z3="-0.920794"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.420917"
                                 y3="2.169543"
                                 z3="-2.421695"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.73063"
                                 y3="-0.432095"
                                 z3="3.053815"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.302201"
                                 y3="-0.438641"
                                 z3="-1.651553"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.291965"
                                 y3="1.600784"
                                 z3="1.113776"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8084,2.5149,1.9523;.8374,-3.1051,-.1689;2.2973,1.2313,-.6947;.7494,2.4419,-.7349;1.1481,-3.5848,1.4679;-1.5121,-.5509,1.3131;1.556,3.9675,-.5785;-2.2831,-1.1889,-.4862;-4.0589,3.4321,-.3952;-2.773,2.4171,.21;3.7905,-.5706,1.0813;3.0052,-.5258,-.4728;-1.025,-2.6937,-.3025;.8776,-4.5741,-1.112;.1584,-.0824,1.5454;-1.1582,3.0932,-.4488;-3.1055,.6812,-.3661;.9091,-.8762,.1462;-3.7791,-2.0586,-.3702;-1.9159,-.913,-2.164;2.4797,-2.3452,-.9208;.4209,2.1695,-2.4217;.7306,-.4321,3.0538;4.3022,-.4386,-1.6516;.292,1.6008,1.1138;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70616500</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00461630</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">0.00157556</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">0.00461630</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00157556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02563561</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">0.00934211</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="-2.819742"
                                 y3="2.518099"
                                 z3="1.938845"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.837325"
                                 y3="-3.105839"
                                 z3="-0.167429"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.29839"
                                 y3="1.230347"
                                 z3="-0.680484"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.752572"
                                 y3="2.440877"
                                 z3="-0.725182"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.162953"
                                 y3="-3.604497"
                                 z3="1.461139"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.520003"
                                 y3="-0.552307"
                                 z3="1.317057"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.553199"
                                 y3="3.968502"
                                 z3="-0.554544"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.286356"
                                 y3="-1.190106"
                                 z3="-0.477292"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.065701"
                                 y3="3.439655"
                                 z3="-0.41132"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.781327"
                                 y3="2.423405"
                                 z3="0.196539"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.816119"
                                 y3="-0.578679"
                                 z3="1.067608"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.009525"
                                 y3="-0.527357"
                                 z3="-0.47556"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.023677"
                                 y3="-2.691662"
                                 z3="-0.288281"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.863722"
                                 y3="-4.563166"
                                 z3="-1.128884"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.152641"
                                 y3="-0.078299"
                                 z3="1.549445"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.161212"
                                 y3="3.086103"
                                 z3="-0.460852"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.096924"
                                 y3="0.682267"
                                 z3="-0.373279"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.912508"
                                 y3="-0.876065"
                                 z3="0.154028"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.783192"
                                 y3="-2.058289"
                                 z3="-0.354836"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.912532"
                                 y3="-0.927301"
                                 z3="-2.156554"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.480148"
                                 y3="-2.345154"
                                 z3="-0.921576"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.439514"
                                 y3="2.171277"
                                 z3="-2.41628"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.730419"
                                 y3="-0.425611"
                                 z3="3.058992"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.289704"
                                 y3="-0.432491"
                                 z3="-1.671941"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.287126"
                                 y3="1.606093"
                                 z3="1.115641"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8197,2.5181,1.9388;.8373,-3.1058,-.1674;2.2984,1.2303,-.6805;.7526,2.4409,-.7252;1.163,-3.6045,1.4611;-1.52,-.5523,1.3171;1.5532,3.9685,-.5545;-2.2864,-1.1901,-.4773;-4.0657,3.4397,-.4113;-2.7813,2.4234,.1965;3.8161,-.5787,1.0676;3.0095,-.5274,-.4756;-1.0237,-2.6917,-.2883;.8637,-4.5632,-1.1289;.1526,-.0783,1.5494;-1.1612,3.0861,-.4609;-3.0969,.6823,-.3733;.9125,-.8761,.154;-3.7832,-2.0583,-.3548;-1.9125,-.9273,-2.1566;2.4801,-2.3452,-.9216;.4395,2.1713,-2.4163;.7304,-.4256,3.059;4.2897,-.4325,-1.6719;.2871,1.6061,1.1156;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70641862</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00546387</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">0.00195201</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">0.00546387</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00195201</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02324295</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">0.00908323</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="-2.830199"
                                 y3="2.518381"
                                 z3="1.926889"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.837611"
                                 y3="-3.108467"
                                 z3="-0.169054"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.300997"
                                 y3="1.230921"
                                 z3="-0.663952"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.756276"
                                 y3="2.439439"
                                 z3="-0.712305"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.174846"
                                 y3="-3.619668"
                                 z3="1.453665"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.524534"
                                 y3="-0.553878"
                                 z3="1.320911"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.545883"
                                 y3="3.972442"
                                 z3="-0.532801"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.28596"
                                 y3="-1.190458"
                                 z3="-0.470642"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.067847"
                                 y3="3.448454"
                                 z3="-0.427164"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.786556"
                                 y3="2.429481"
                                 z3="0.184158"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.835999"
                                 y3="-0.585534"
                                 z3="1.049261"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.011177"
                                 y3="-0.528499"
                                 z3="-0.48438"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.021507"
                                 y3="-2.69074"
                                 z3="-0.271177"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.853616"
                                 y3="-4.557922"
                                 z3="-1.142661"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.147137"
                                 y3="-0.074776"
                                 z3="1.555156"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.16169"
                                 y3="3.080202"
                                 z3="-0.470178"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.088637"
                                 y3="0.685344"
                                 z3="-0.382723"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.915532"
                                 y3="-0.876273"
                                 z3="0.16533"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.783295"
                                 y3="-2.056853"
                                 z3="-0.341383"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.906329"
                                 y3="-0.940196"
                                 z3="-2.151161"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.479868"
                                 y3="-2.345962"
                                 z3="-0.926225"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.453922"
                                 y3="2.166804"
                                 z3="-2.405931"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.721407"
                                 y3="-0.412836"
                                 z3="3.068661"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.277356"
                                 y3="-0.428777"
                                 z3="-1.695184"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.280129"
                                 y3="1.609169"
                                 z3="1.117889"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8302,2.5184,1.9269;.8376,-3.1085,-.1691;2.301,1.2309,-.664;.7563,2.4394,-.7123;1.1748,-3.6197,1.4537;-1.5245,-.5539,1.3209;1.5459,3.9724,-.5328;-2.286,-1.1905,-.4706;-4.0678,3.4485,-.4272;-2.7866,2.4295,.1842;3.836,-.5855,1.0493;3.0112,-.5285,-.4844;-1.0215,-2.6907,-.2712;.8536,-4.5579,-1.1427;.1471,-.0748,1.5552;-1.1617,3.0802,-.4702;-3.0886,.6853,-.3827;.9155,-.8763,.1653;-3.7833,-2.0569,-.3414;-1.9063,-.9402,-2.1512;2.4799,-2.346,-.9262;.4539,2.1668,-2.4059;.7214,-.4128,3.0687;4.2774,-.4288,-1.6952;.2801,1.6092,1.1179;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70666465</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00645663</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">0.00216109</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">0.00645663</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216109</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03665866</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">0.01311256</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="-2.845189"
                                 y3="2.527895"
                                 z3="1.911948"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.838385"
                                 y3="-3.115368"
                                 z3="-0.171097"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.302928"
                                 y3="1.232507"
                                 z3="-0.63799"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.760625"
                                 y3="2.439322"
                                 z3="-0.693795"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.186281"
                                 y3="-3.644914"
                                 z3="1.443529"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.525624"
                                 y3="-0.556288"
                                 z3="1.328874"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.535467"
                                 y3="3.979588"
                                 z3="-0.507573"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.281076"
                                 y3="-1.1914"
                                 z3="-0.463508"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.068781"
                                 y3="3.45558"
                                 z3="-0.454548"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.791432"
                                 y3="2.43841"
                                 z3="0.16922"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.86278"
                                 y3="-0.592564"
                                 z3="1.020942"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.010894"
                                 y3="-0.529195"
                                 z3="-0.497554"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.018479"
                                 y3="-2.692243"
                                 z3="-0.24376"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.840344"
                                 y3="-4.5521"
                                 z3="-1.163038"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.141051"
                                 y3="-0.071664"
                                 z3="1.563719"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.162073"
                                 y3="3.076382"
                                 z3="-0.477933"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.075484"
                                 y3="0.690498"
                                 z3="-0.394628"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.920131"
                                 y3="-0.88032"
                                 z3="0.185186"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.779135"
                                 y3="-2.054895"
                                 z3="-0.329191"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.895582"
                                 y3="-0.958334"
                                 z3="-2.145163"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.479792"
                                 y3="-2.349205"
                                 z3="-0.931883"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.471244"
                                 y3="2.162776"
                                 z3="-2.389687"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.705837"
                                 y3="-0.392844"
                                 z3="3.082669"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.253375"
                                 y3="-0.421831"
                                 z3="-1.731843"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.268922"
                                 y3="1.610007"
                                 z3="1.122103"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8452,2.5279,1.9119;.8384,-3.1154,-.1711;2.3029,1.2325,-.638;.7606,2.4393,-.6938;1.1863,-3.6449,1.4435;-1.5256,-.5563,1.3289;1.5355,3.9796,-.5076;-2.2811,-1.1914,-.4635;-4.0688,3.4556,-.4545;-2.7914,2.4384,.1692;3.8628,-.5926,1.0209;3.0109,-.5292,-.4976;-1.0185,-2.6922,-.2438;.8403,-4.5521,-1.163;.1411,-.0717,1.5637;-1.1621,3.0764,-.4779;-3.0755,.6905,-.3946;.9201,-.8803,.1852;-3.7791,-2.0549,-.3292;-1.8956,-.9583,-2.1452;2.4798,-2.3492,-.9319;.4712,2.1628,-2.3897;.7058,-.3928,3.0827;4.2534,-.4218,-1.7318;.2689,1.61,1.1221;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70697194</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00703011</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">0.00214133</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">0.00703011</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214133</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03264967</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">0.01227969</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="-2.857775"
                                 y3="2.546907"
                                 z3="1.901141"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.83843"
                                 y3="-3.124568"
                                 z3="-0.172777"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.304507"
                                 y3="1.235874"
                                 z3="-0.612529"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.762955"
                                 y3="2.441613"
                                 z3="-0.679486"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.194224"
                                 y3="-3.674237"
                                 z3="1.433385"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.523259"
                                 y3="-0.557936"
                                 z3="1.338046"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.53047"
                                 y3="3.985904"
                                 z3="-0.494592"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.273724"
                                 y3="-1.193238"
                                 z3="-0.458847"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.069722"
                                 y3="3.453504"
                                 z3="-0.482457"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.793759"
                                 y3="2.445334"
                                 z3="0.159111"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.888849"
                                 y3="-0.599397"
                                 z3="0.99466"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.008675"
                                 y3="-0.528466"
                                 z3="-0.50696"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.017441"
                                 y3="-2.696896"
                                 z3="-0.217375"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.829264"
                                 y3="-4.547808"
                                 z3="-1.183263"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.137192"
                                 y3="-0.069963"
                                 z3="1.572761"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.163339"
                                 y3="3.079908"
                                 z3="-0.480661"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.062945"
                                 y3="0.693745"
                                 z3="-0.402185"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.925797"
                                 y3="-0.887785"
                                 z3="0.207898"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.772965"
                                 y3="-2.054175"
                                 z3="-0.328197"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.88132"
                                 y3="-0.970486"
                                 z3="-2.139774"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.476142"
                                 y3="-2.350889"
                                 z3="-0.936377"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.480569"
                                 y3="2.160699"
                                 z3="-2.375726"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.690198"
                                 y3="-0.372622"
                                 z3="3.097292"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.226313"
                                 y3="-0.414214"
                                 z3="-1.764493"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.257866"
                                 y3="1.608991"
                                 z3="1.126403"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8578,2.5469,1.9011;.8384,-3.1246,-.1728;2.3045,1.2359,-.6125;.763,2.4416,-.6795;1.1942,-3.6742,1.4334;-1.5233,-.5579,1.338;1.5305,3.9859,-.4946;-2.2737,-1.1932,-.4588;-4.0697,3.4535,-.4825;-2.7938,2.4453,.1591;3.8888,-.5994,.9947;3.0087,-.5285,-.507;-1.0174,-2.6969,-.2174;.8293,-4.5478,-1.1833;.1372,-.07,1.5728;-1.1633,3.0799,-.4807;-3.0629,.6937,-.4022;.9258,-.8878,.2079;-3.773,-2.0542,-.3282;-1.8813,-.9705,-2.1398;2.4761,-2.3509,-.9364;.4806,2.1607,-2.3757;.6902,-.3726,3.0973;4.2263,-.4142,-1.7645;.2579,1.609,1.1264;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70721949</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00852095</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">0.00207794</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">0.00852095</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207794</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03443297</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">0.01437387</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="-2.869497"
                                 y3="2.571407"
                                 z3="1.89005"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.835889"
                                 y3="-3.135038"
                                 z3="-0.176236"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3091"
                                 y3="1.24429"
                                 z3="-0.579448"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.76565"
                                 y3="2.447485"
                                 z3="-0.665905"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.206027"
                                 y3="-3.708669"
                                 z3="1.41814"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.520516"
                                 y3="-0.558166"
                                 z3="1.348906"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.529109"
                                 y3="3.994024"
                                 z3="-0.485222"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.2659"
                                 y3="-1.197541"
                                 z3="-0.453925"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.071197"
                                 y3="3.443874"
                                 z3="-0.512705"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.794472"
                                 y3="2.450456"
                                 z3="0.149559"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.917692"
                                 y3="-0.611548"
                                 z3="0.965348"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.003577"
                                 y3="-0.525391"
                                 z3="-0.514774"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.019914"
                                 y3="-2.70507"
                                 z3="-0.184566"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.81585"
                                 y3="-4.543532"
                                 z3="-1.205638"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.133677"
                                 y3="-0.067693"
                                 z3="1.583602"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.165347"
                                 y3="3.087664"
                                 z3="-0.484248"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.047731"
                                 y3="0.694744"
                                 z3="-0.409585"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.932302"
                                 y3="-0.896918"
                                 z3="0.234492"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.76769"
                                 y3="-2.053921"
                                 z3="-0.330934"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.862412"
                                 y3="-0.987763"
                                 z3="-2.133158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.46459"
                                 y3="-2.348553"
                                 z3="-0.945515"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.494539"
                                 y3="2.159271"
                                 z3="-2.362001"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.673613"
                                 y3="-0.348303"
                                 z3="3.114839"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.193923"
                                 y3="-0.40395"
                                 z3="-1.796676"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.244341"
                                 y3="1.608641"
                                 z3="1.1306"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8695,2.5714,1.8901;.8359,-3.135,-.1762;2.3091,1.2443,-.5794;.7657,2.4475,-.6659;1.206,-3.7087,1.4181;-1.5205,-.5582,1.3489;1.5291,3.994,-.4852;-2.2659,-1.1975,-.4539;-4.0712,3.4439,-.5127;-2.7945,2.4505,.1496;3.9177,-.6115,.9653;3.0036,-.5254,-.5148;-1.0199,-2.7051,-.1846;.8158,-4.5435,-1.2056;.1337,-.0677,1.5836;-1.1653,3.0877,-.4842;-3.0477,.6947,-.4096;.9323,-.8969,.2345;-3.7677,-2.0539,-.3309;-1.8624,-.9878,-2.1332;2.4646,-2.3486,-.9455;.4945,2.1593,-2.362;.6736,-.3483,3.1148;4.1939,-.4039,-1.7967;.2443,1.6086,1.1306;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70741027</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00817103</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">0.00230494</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">0.00817103</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230494</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04324345</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">0.01769504</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="-2.884261"
                                 y3="2.597403"
                                 z3="1.874115"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.830355"
                                 y3="-3.144313"
                                 z3="-0.179318"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.317365"
                                 y3="1.25747"
                                 z3="-0.537566"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.770466"
                                 y3="2.457236"
                                 z3="-0.653021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.225038"
                                 y3="-3.750432"
                                 z3="1.397101"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.520633"
                                 y3="-0.555538"
                                 z3="1.361264"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.534553"
                                 y3="4.003308"
                                 z3="-0.473429"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.259672"
                                 y3="-1.205838"
                                 z3="-0.446453"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.072381"
                                 y3="3.426051"
                                 z3="-0.549397"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.793615"
                                 y3="2.452131"
                                 z3="0.13627"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.953657"
                                 y3="-0.630135"
                                 z3="0.931879"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.996201"
                                 y3="-0.520418"
                                 z3="-0.518426"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.026119"
                                 y3="-2.715675"
                                 z3="-0.144434"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.795618"
                                 y3="-4.532188"
                                 z3="-1.234997"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.129917"
                                 y3="-0.063625"
                                 z3="1.597138"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.165812"
                                 y3="3.099378"
                                 z3="-0.490611"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.030179"
                                 y3="0.690537"
                                 z3="-0.416473"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.940333"
                                 y3="-0.90615"
                                 z3="0.263975"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.765921"
                                 y3="-2.055143"
                                 z3="-0.331439"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.840638"
                                 y3="-1.011881"
                                 z3="-2.123317"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.445436"
                                 y3="-2.341632"
                                 z3="-0.957026"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.517048"
                                 y3="2.160762"
                                 z3="-2.349627"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.660896"
                                 y3="-0.322728"
                                 z3="3.135101"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.150679"
                                 y3="-0.389768"
                                 z3="-1.830879"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.226871"
                                 y3="1.610988"
                                 z3="1.134568"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8843,2.5974,1.8741;.8304,-3.1443,-.1793;2.3174,1.2575,-.5376;.7705,2.4572,-.653;1.225,-3.7504,1.3971;-1.5206,-.5555,1.3613;1.5346,4.0033,-.4734;-2.2597,-1.2058,-.4465;-4.0724,3.4261,-.5494;-2.7936,2.4521,.1363;3.9537,-.6301,.9319;2.9962,-.5204,-.5184;-1.0261,-2.7157,-.1444;.7956,-4.5322,-1.235;.1299,-.0636,1.5971;-1.1658,3.0994,-.4906;-3.0302,.6905,-.4165;.9403,-.9062,.264;-3.7659,-2.0551,-.3314;-1.8406,-1.0119,-2.1233;2.4454,-2.3416,-.957;.517,2.1608,-2.3496;.6609,-.3227,3.1351;4.1507,-.3898,-1.8309;.2269,1.611,1.1346;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70761738</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00815467</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">0.00250501</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">0.00815467</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00250501</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06435695</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">0.02575212</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="-2.906267"
                                 y3="2.628199"
                                 z3="1.84617"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.820473"
                                 y3="-3.151955"
                                 z3="-0.184666"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.33229"
                                 y3="1.278271"
                                 z3="-0.473209"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.780118"
                                 y3="2.472592"
                                 z3="-0.63607"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.257167"
                                 y3="-3.804068"
                                 z3="1.362139"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.523777"
                                 y3="-0.54983"
                                 z3="1.378484"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.546123"
                                 y3="4.016565"
                                 z3="-0.450788"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.254918"
                                 y3="-1.22086"
                                 z3="-0.432833"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.072014"
                                 y3="3.3983"
                                 z3="-0.602864"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.79108"
                                 y3="2.450886"
                                 z3="0.113025"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.000787"
                                 y3="-0.660891"
                                 z3="0.88539"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.984366"
                                 y3="-0.512078"
                                 z3="-0.52003"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.036617"
                                 y3="-2.729981"
                                 z3="-0.084921"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.76172"
                                 y3="-4.509797"
                                 z3="-1.276676"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.125172"
                                 y3="-0.056863"
                                 z3="1.615972"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.16356"
                                 y3="3.113764"
                                 z3="-0.504057"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.00589"
                                 y3="0.680047"
                                 z3="-0.426405"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.950205"
                                 y3="-0.915148"
                                 z3="0.299613"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.768215"
                                 y3="-2.05826"
                                 z3="-0.322262"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.815192"
                                 y3="-1.054407"
                                 z3="-2.107209"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.414774"
                                 y3="-2.327907"
                                 z3="-0.976458"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.559527"
                                 y3="2.165537"
                                 z3="-2.334538"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.651515"
                                 y3="-0.292717"
                                 z3="3.160804"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.0870"
                                 y3="-0.366358"
                                 z3="-1.873753"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.201491"
                                 y3="1.616757"
                                 z3="1.140142"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9063,2.6282,1.8462;.8205,-3.152,-.1847;2.3323,1.2783,-.4732;.7801,2.4726,-.6361;1.2572,-3.8041,1.3621;-1.5238,-.5498,1.3785;1.5461,4.0166,-.4508;-2.2549,-1.2209,-.4328;-4.072,3.3983,-.6029;-2.7911,2.4509,.113;4.0008,-.6609,.8854;2.9844,-.5121,-.52;-1.0366,-2.73,-.0849;.7617,-4.5098,-1.2767;.1252,-.0569,1.616;-1.1636,3.1138,-.5041;-3.0059,.68,-.4264;.9502,-.9151,.2996;-3.7682,-2.0583,-.3223;-1.8152,-1.0544,-2.1072;2.4148,-2.3279,-.9765;.5595,2.1655,-2.3345;.6515,-.2927,3.1608;4.087,-.3664,-1.8738;.2015,1.6168,1.1401;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70780965</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00951750</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">0.00271655</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">0.00951750</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00271655</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05140426</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">0.02032712</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="-2.922727"
                                 y3="2.643173"
                                 z3="1.819156"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.813229"
                                 y3="-3.151322"
                                 z3="-0.190301"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.343967"
                                 y3="1.293054"
                                 z3="-0.421805"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.79062"
                                 y3="2.484867"
                                 z3="-0.622311"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.284966"
                                 y3="-3.835372"
                                 z3="1.332321"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.529072"
                                 y3="-0.544159"
                                 z3="1.39089"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.556064"
                                 y3="4.02701"
                                 z3="-0.423293"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.256019"
                                 y3="-1.235036"
                                 z3="-0.419081"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.066693"
                                 y3="3.376999"
                                 z3="-0.64683"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.786144"
                                 y3="2.446492"
                                 z3="0.090033"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.030993"
                                 y3="-0.686856"
                                 z3="0.851571"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.975035"
                                 y3="-0.505192"
                                 z3="-0.52038"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.043692"
                                 y3="-2.738267"
                                 z3="-0.039602"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.731088"
                                 y3="-4.487918"
                                 z3="-1.306257"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.120888"
                                 y3="-0.050904"
                                 z3="1.628755"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.157464"
                                 y3="3.121259"
                                 z3="-0.518281"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.988628"
                                 y3="0.668676"
                                 z3="-0.435327"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.955136"
                                 y3="-0.916065"
                                 z3="0.320279"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.774383"
                                 y3="-2.062623"
                                 z3="-0.300937"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.806468"
                                 y3="-1.097126"
                                 z3="-2.09388"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.391121"
                                 y3="-2.313749"
                                 z3="-0.993362"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.602463"
                                 y3="2.173524"
                                 z3="-2.323728"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.651269"
                                 y3="-0.278054"
                                 z3="3.175544"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.038213"
                                 y3="-0.345818"
                                 z3="-1.903242"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.18144"
                                 y3="1.623206"
                                 z3="1.145067"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9227,2.6432,1.8192;.8132,-3.1513,-.1903;2.344,1.2931,-.4218;.7906,2.4849,-.6223;1.285,-3.8354,1.3323;-1.5291,-.5442,1.3909;1.5561,4.027,-.4233;-2.256,-1.235,-.4191;-4.0667,3.377,-.6468;-2.7861,2.4465,.09;4.031,-.6869,.8516;2.975,-.5052,-.5204;-1.0437,-2.7383,-.0396;.7311,-4.4879,-1.3063;.1209,-.0509,1.6288;-1.1575,3.1213,-.5183;-2.9886,.6687,-.4353;.9551,-.9161,.3203;-3.7744,-2.0626,-.3009;-1.8065,-1.0971,-2.0939;2.3911,-2.3137,-.9934;.6025,2.1735,-2.3237;.6513,-.2781,3.1755;4.0382,-.3458,-1.9032;.1814,1.6232,1.1451;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70792396</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00936676</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">0.00268400</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">0.00936676</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00268400</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13925572</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">0.05606093</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="-2.971452"
                                 y3="2.674533"
                                 z3="1.732561"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.797734"
                                 y3="-3.139211"
                                 z3="-0.205915"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.372221"
                                 y3="1.321307"
                                 z3="-0.282549"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.825422"
                                 y3="2.513506"
                                 z3="-0.578998"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.35999"
                                 y3="-3.894042"
                                 z3="1.251072"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.54467"
                                 y3="-0.530344"
                                 z3="1.4252"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.578699"
                                 y3="4.052723"
                                 z3="-0.324361"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.266114"
                                 y3="-1.276047"
                                 z3="-0.373106"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.04075"
                                 y3="3.329557"
                                 z3="-0.778723"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.771947"
                                 y3="2.433702"
                                 z3="0.016371"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.09182"
                                 y3="-0.754986"
                                 z3="0.758734"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.949133"
                                 y3="-0.488254"
                                 z3="-0.52738"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.053987"
                                 y3="-2.753581"
                                 z3="0.080918"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.646233"
                                 y3="-4.421708"
                                 z3="-1.376107"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.109319"
                                 y3="-0.037122"
                                 z3="1.657054"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.131865"
                                 y3="3.122994"
                                 z3="-0.562363"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.945628"
                                 y3="0.635379"
                                 z3="-0.463043"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.95918"
                                 y3="-0.908382"
                                 z3="0.354485"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.795078"
                                 y3="-2.076625"
                                 z3="-0.210257"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.813932"
                                 y3="-1.225297"
                                 z3="-2.054087"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.334939"
                                 y3="-2.276161"
                                 z3="-1.045552"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.735389"
                                 y3="2.206082"
                                 z3="-2.289788"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.664751"
                                 y3="-0.261111"
                                 z3="3.199745"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.914752"
                                 y3="-0.277414"
                                 z3="-1.972762"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.131043"
                                 y3="1.640302"
                                 z3="1.163852"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9715,2.6745,1.7326;.7977,-3.1392,-.2059;2.3722,1.3213,-.2825;.8254,2.5135,-.579;1.36,-3.894,1.2511;-1.5447,-.5303,1.4252;1.5787,4.0527,-.3244;-2.2661,-1.276,-.3731;-4.0408,3.3296,-.7787;-2.7719,2.4337,.0164;4.0918,-.755,.7587;2.9491,-.4883,-.5274;-1.054,-2.7536,.0809;.6462,-4.4217,-1.3761;.1093,-.0371,1.6571;-1.1319,3.123,-.5624;-2.9456,.6354,-.463;.9592,-.9084,.3545;-3.7951,-2.0766,-.2103;-1.8139,-1.2253,-2.0541;2.3349,-2.2762,-1.0456;.7354,2.2061,-2.2898;.6648,-.2611,3.1997;3.9148,-.2774,-1.9728;.131,1.6403,1.1639;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70784793</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00855314</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">0.00292621</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">0.00855314</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00292621</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07226369</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">0.02788533</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="-2.991663"
                                 y3="2.677457"
                                 z3="1.685778"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.789496"
                                 y3="-3.12871"
                                 z3="-0.21399"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.377879"
                                 y3="1.327774"
                                 z3="-0.22032"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.841692"
                                 y3="2.522152"
                                 z3="-0.554878"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.39179"
                                 y3="-3.911959"
                                 z3="1.211899"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.552722"
                                 y3="-0.525616"
                                 z3="1.44592"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.58065"
                                 y3="4.063862"
                                 z3="-0.276056"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.272549"
                                 y3="-1.292932"
                                 z3="-0.344034"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.016263"
                                 y3="3.309281"
                                 z3="-0.849642"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.759299"
                                 y3="2.424725"
                                 z3="-0.023771"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.108876"
                                 y3="-0.782174"
                                 z3="0.716488"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.933901"
                                 y3="-0.479243"
                                 z3="-0.532587"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.054464"
                                 y3="-2.757363"
                                 z3="0.130947"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.599484"
                                 y3="-4.383837"
                                 z3="-1.407974"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.103292"
                                 y3="-0.030445"
                                 z3="1.669415"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.11212"
                                 y3="3.115417"
                                 z3="-0.585343"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.92403"
                                 y3="0.620019"
                                 z3="-0.475865"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.955268"
                                 y3="-0.90072"
                                 z3="0.363481"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.805326"
                                 y3="-2.07986"
                                 z3="-0.15577"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.82238"
                                 y3="-1.291709"
                                 z3="-2.027743"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.305508"
                                 y3="-2.252145"
                                 z3="-1.072445"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.807653"
                                 y3="2.211107"
                                 z3="-2.267807"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.682129"
                                 y3="-0.265109"
                                 z3="3.202327"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.860344"
                                 y3="-0.228381"
                                 z3="-1.997413"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.108053"
                                 y3="1.648208"
                                 z3="1.174381"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-2;;;2*+1;;;;;;;;;;;;;;;;/rAsMo4O19W/c6-1-17-3(9,10)19-2(7,8)20-4(11,12,18-1)22-25(15,16)23-5(13,14,21-3)24(1)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOO3O1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9917,2.6775,1.6858;.7895,-3.1287,-.214;2.3779,1.3278,-.2203;.8417,2.5222,-.5549;1.3918,-3.912,1.2119;-1.5527,-.5256,1.4459;1.5807,4.0639,-.2761;-2.2725,-1.2929,-.344;-4.0163,3.3093,-.8496;-2.7593,2.4247,-.0238;4.1089,-.7822,.7165;2.9339,-.4792,-.5326;-1.0545,-2.7574,.1309;.5995,-4.3838,-1.408;.1033,-.0304,1.6694;-1.1121,3.1154,-.5853;-2.924,.62,-.4759;.9553,-.9007,.3635;-3.8053,-2.0799,-.1558;-1.8224,-1.2917,-2.0277;2.3055,-2.2521,-1.0724;.8077,2.2111,-2.2678;.6821,-.2651,3.2023;3.8603,-.2284,-1.9974;.1081,1.6482,1.1744;/R:/0/N:15,10,8,4,2,23,1,9,19,20,7,22,5,14,11,24,6,25,17,16,13,3,21,18,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70794566</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00738833</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">0.00260091</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">0.00738833</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260091</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06963651</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">0.02525622</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="-2.992168"
                                 y3="2.670803"
                                 z3="1.649942"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.77663"
                                 y3="-3.115897"
                                 z3="-0.233393"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.373136"
                                 y3="1.32869"
                                 z3="-0.150683"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.848232"
                                 y3="2.51833"
                                 z3="-0.534818"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.421786"
                                 y3="-3.920541"
                                 z3="1.162737"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.559614"
                                 y3="-0.531017"
                                 z3="1.475255"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.569525"
                                 y3="4.071936"
                                 z3="-0.269796"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.271865"
                                 y3="-1.299457"
                                 z3="-0.31242"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.991994"
                                 y3="3.295558"
                                 z3="-0.903653"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.743372"
                                 y3="2.418828"
                                 z3="-0.056603"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.105975"
                                 y3="-0.807713"
                                 z3="0.689975"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.913615"
                                 y3="-0.466185"
                                 z3="-0.533621"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.050373"
                                 y3="-2.759373"
                                 z3="0.177343"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.565587"
                                 y3="-4.350498"
                                 z3="-1.44585"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.096949"
                                 y3="-0.02104"
                                 z3="1.687247"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.092107"
                                 y3="3.103297"
                                 z3="-0.612637"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.897211"
                                 y3="0.61374"
                                 z3="-0.486656"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.948996"
                                 y3="-0.892154"
                                 z3="0.380018"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.808516"
                                 y3="-2.078342"
                                 z3="-0.126576"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.804147"
                                 y3="-1.33213"
                                 z3="-1.991976"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.263981"
                                 y3="-2.215114"
                                 z3="-1.113388"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.860763"
                                 y3="2.16649"
                                 z3="-2.241127"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.696183"
                                 y3="-0.260026"
                                 z3="3.209909"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.818286"
                                 y3="-0.18567"
                                 z3="-2.00776"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.086925"
                                 y3="1.657283"
                                 z3="1.183532"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9922,2.6708,1.6499;.7766,-3.1159,-.2334;2.3731,1.3287,-.1507;.8482,2.5183,-.5348;1.4218,-3.9205,1.1627;-1.5596,-.531,1.4753;1.5695,4.0719,-.2698;-2.2719,-1.2995,-.3124;-3.992,3.2956,-.9037;-2.7434,2.4188,-.0566;4.106,-.8077,.69;2.9136,-.4662,-.5336;-1.0504,-2.7594,.1773;.5656,-4.3505,-1.4459;.0969,-.021,1.6872;-1.0921,3.1033,-.6126;-2.8972,.6137,-.4867;.949,-.8922,.38;-3.8085,-2.0783,-.1266;-1.8041,-1.3321,-1.992;2.264,-2.2151,-1.1134;.8608,2.1665,-2.2411;.6962,-.26,3.2099;3.8183,-.1857,-2.0078;.0869,1.6573,1.1835;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70814275</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00541227</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">0.00208746</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">0.00541227</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208746</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03907650</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">0.01194401</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="-2.979309"
                                 y3="2.66908"
                                 z3="1.668311"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.77886"
                                 y3="-3.116314"
                                 z3="-0.236958"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.361478"
                                 y3="1.325063"
                                 z3="-0.168676"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.838271"
                                 y3="2.510109"
                                 z3="-0.545329"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.412832"
                                 y3="-3.913095"
                                 z3="1.168715"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.556338"
                                 y3="-0.537202"
                                 z3="1.475491"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.568985"
                                 y3="4.064874"
                                 z3="-0.308872"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.266773"
                                 y3="-1.291346"
                                 z3="-0.316314"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.9913"
                                 y3="3.297945"
                                 z3="-0.87951"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.738439"
                                 y3="2.419571"
                                 z3="-0.040295"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.089879"
                                 y3="-0.798452"
                                 z3="0.71618"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.913842"
                                 y3="-0.468204"
                                 z3="-0.525954"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.048902"
                                 y3="-2.75814"
                                 z3="0.162416"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.573635"
                                 y3="-4.359877"
                                 z3="-1.441771"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.098346"
                                 y3="-0.021184"
                                 z3="1.682954"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.093442"
                                 y3="3.110922"
                                 z3="-0.603941"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.903531"
                                 y3="0.621223"
                                 z3="-0.479671"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.947429"
                                 y3="-0.894452"
                                 z3="0.378663"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.801843"
                                 y3="-2.078642"
                                 z3="-0.153643"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.791042"
                                 y3="-1.299375"
                                 z3="-1.993465"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.272573"
                                 y3="-2.218865"
                                 z3="-1.107926"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.827131"
                                 y3="2.141427"
                                 z3="-2.24841"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.696286"
                                 y3="-0.260946"
                                 z3="3.204304"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.837879"
                                 y3="-0.186681"
                                 z3="-1.987903"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.088691"
                                 y3="1.652362"
                                 z3="1.176603"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9793,2.6691,1.6683;.7789,-3.1163,-.237;2.3615,1.3251,-.1687;.8383,2.5101,-.5453;1.4128,-3.9131,1.1687;-1.5563,-.5372,1.4755;1.569,4.0649,-.3089;-2.2668,-1.2913,-.3163;-3.9913,3.2979,-.8795;-2.7384,2.4196,-.0403;4.0899,-.7985,.7162;2.9138,-.4682,-.526;-1.0489,-2.7581,.1624;.5736,-4.3599,-1.4418;.0983,-.0212,1.683;-1.0934,3.1109,-.6039;-2.9035,.6212,-.4797;.9474,-.8945,.3787;-3.8018,-2.0786,-.1536;-1.791,-1.2994,-1.9935;2.2726,-2.2189,-1.1079;.8271,2.1414,-2.2484;.6963,-.2609,3.2043;3.8379,-.1867,-1.9879;.0887,1.6524,1.1766;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70838445</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00418177</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">0.00154235</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">0.00418177</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154235</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10838657</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">0.03416949</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="-2.99616"
                                 y3="2.710505"
                                 z3="1.62214"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.769854"
                                 y3="-3.10853"
                                 z3="-0.262674"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.341664"
                                 y3="1.319415"
                                 z3="-0.06029"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.846281"
                                 y3="2.50835"
                                 z3="-0.527137"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.461799"
                                 y3="-3.944193"
                                 z3="1.091476"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.556841"
                                 y3="-0.543617"
                                 z3="1.51535"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.589225"
                                 y3="4.062071"
                                 z3="-0.318022"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.25562"
                                 y3="-1.304312"
                                 z3="-0.280649"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.962834"
                                 y3="3.263949"
                                 z3="-0.953831"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.718103"
                                 y3="2.416477"
                                 z3="-0.073927"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.093742"
                                 y3="-0.841922"
                                 z3="0.677179"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.888002"
                                 y3="-0.455655"
                                 z3="-0.518432"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.036429"
                                 y3="-2.757632"
                                 z3="0.245566"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.521014"
                                 y3="-4.316305"
                                 z3="-1.495005"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.094505"
                                 y3="-0.012181"
                                 z3="1.703502"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.072517"
                                 y3="3.121715"
                                 z3="-0.627163"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.878766"
                                 y3="0.609854"
                                 z3="-0.491182"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.946146"
                                 y3="-0.895732"
                                 z3="0.406033"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.793199"
                                 y3="-2.089736"
                                 z3="-0.135539"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.757875"
                                 y3="-1.334374"
                                 z3="-1.951015"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.232267"
                                 y3="-2.185481"
                                 z3="-1.157691"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.859272"
                                 y3="2.096264"
                                 z3="-2.220515"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.706147"
                                 y3="-0.243659"
                                 z3="3.219304"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.766165"
                                 y3="-0.119065"
                                 z3="-1.99611"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.047461"
                                 y3="1.653594"
                                 z3="1.18363"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9962,2.7105,1.6221;.7699,-3.1085,-.2627;2.3417,1.3194,-.0603;.8463,2.5084,-.5271;1.4618,-3.9442,1.0915;-1.5568,-.5436,1.5153;1.5892,4.0621,-.318;-2.2556,-1.3043,-.2806;-3.9628,3.2639,-.9538;-2.7181,2.4165,-.0739;4.0937,-.8419,.6772;2.888,-.4557,-.5184;-1.0364,-2.7576,.2456;.521,-4.3163,-1.495;.0945,-.0122,1.7035;-1.0725,3.1217,-.6272;-2.8788,.6099,-.4912;.9461,-.8957,.406;-3.7932,-2.0897,-.1355;-1.7579,-1.3344,-1.951;2.2323,-2.1855,-1.1577;.8593,2.0963,-2.2205;.7061,-.2437,3.2193;3.7662,-.1191,-1.9961;.0475,1.6536,1.1836;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70838272</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00568744</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">0.00193419</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">0.00568744</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193419</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04200346</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">0.01521783</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="-2.982695"
                                 y3="2.697786"
                                 z3="1.649027"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.77481"
                                 y3="-3.110885"
                                 z3="-0.256157"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.341179"
                                 y3="1.321034"
                                 z3="-0.102293"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.837757"
                                 y3="2.504764"
                                 z3="-0.542318"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.44825"
                                 y3="-3.929158"
                                 z3="1.11743"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.55648"
                                 y3="-0.543106"
                                 z3="1.503291"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.592181"
                                 y3="4.054268"
                                 z3="-0.34702"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.254226"
                                 y3="-1.295496"
                                 z3="-0.293673"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.968482"
                                 y3="3.272866"
                                 z3="-0.913544"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.71831"
                                 y3="2.416221"
                                 z3="-0.051073"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.078753"
                                 y3="-0.831189"
                                 z3="0.709449"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.89397"
                                 y3="-0.461239"
                                 z3="-0.51225"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.04118"
                                 y3="-2.761014"
                                 z3="0.206532"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.542192"
                                 y3="-4.331998"
                                 z3="-1.477944"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.094854"
                                 y3="-0.011901"
                                 z3="1.693372"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.078818"
                                 y3="3.129321"
                                 z3="-0.610606"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.892971"
                                 y3="0.615784"
                                 z3="-0.480899"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.943088"
                                 y3="-0.895732"
                                 z3="0.39665"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.78891"
                                 y3="-2.08844"
                                 z3="-0.15793"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.753766"
                                 y3="-1.309723"
                                 z3="-1.963132"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.241109"
                                 y3="-2.191016"
                                 z3="-1.145409"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.829242"
                                 y3="2.089061"
                                 z3="-2.233722"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.703801"
                                 y3="-0.246683"
                                 z3="3.210077"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.798054"
                                 y3="-0.135916"
                                 z3="-1.977006"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.0518"
                                 y3="1.652191"
                                 z3="1.174148"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9827,2.6978,1.649;.7748,-3.1109,-.2562;2.3412,1.321,-.1023;.8378,2.5048,-.5423;1.4483,-3.9292,1.1174;-1.5565,-.5431,1.5033;1.5922,4.0543,-.347;-2.2542,-1.2955,-.2937;-3.9685,3.2729,-.9135;-2.7183,2.4162,-.0511;4.0788,-.8312,.7094;2.894,-.4612,-.5122;-1.0412,-2.761,.2065;.5422,-4.332,-1.4779;.0949,-.0119,1.6934;-1.0788,3.1293,-.6106;-2.893,.6158,-.4809;.9431,-.8957,.3967;-3.7889,-2.0884,-.1579;-1.7538,-1.3097,-1.9631;2.2411,-2.191,-1.1454;.8292,2.0891,-2.2337;.7038,-.2467,3.2101;3.7981,-.1359,-1.977;.0518,1.6522,1.1741;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70861821</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00419461</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">0.00141338</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">0.00419461</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141338</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03378839</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">0.01093485</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="-2.976461"
                                 y3="2.697242"
                                 z3="1.649457"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.77225"
                                 y3="-3.111108"
                                 z3="-0.263113"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.335854"
                                 y3="1.321818"
                                 z3="-0.070991"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.837615"
                                 y3="2.502634"
                                 z3="-0.546344"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.466311"
                                 y3="-3.933729"
                                 z3="1.098102"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.55983"
                                 y3="-0.543715"
                                 z3="1.508802"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.604491"
                                 y3="4.048263"
                                 z3="-0.370141"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.245964"
                                 y3="-1.296687"
                                 z3="-0.28943"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.964439"
                                 y3="3.269365"
                                 z3="-0.910387"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.711376"
                                 y3="2.415582"
                                 z3="-0.049974"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.069484"
                                 y3="-0.848398"
                                 z3="0.708877"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.883726"
                                 y3="-0.458069"
                                 z3="-0.505862"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.039523"
                                 y3="-2.767177"
                                 z3="0.21928"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.530615"
                                 y3="-4.328675"
                                 z3="-1.486506"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.090651"
                                 y3="-0.00478"
                                 z3="1.694016"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.075236"
                                 y3="3.138716"
                                 z3="-0.613508"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.887351"
                                 y3="0.613362"
                                 z3="-0.47837"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.938222"
                                 y3="-0.896367"
                                 z3="0.399853"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.781284"
                                 y3="-2.090252"
                                 z3="-0.16176"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.727093"
                                 y3="-1.312373"
                                 z3="-1.953815"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.22088"
                                 y3="-2.174531"
                                 z3="-1.164851"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.838639"
                                 y3="2.055273"
                                 z3="-2.228589"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.702854"
                                 y3="-0.229821"
                                 z3="3.21184"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.786351"
                                 y3="-0.113477"
                                 z3="-1.967861"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.025812"
                                 y3="1.656703"
                                 z3="1.166278"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9765,2.6972,1.6495;.7722,-3.1111,-.2631;2.3359,1.3218,-.071;.8376,2.5026,-.5463;1.4663,-3.9337,1.0981;-1.5598,-.5437,1.5088;1.6045,4.0483,-.3701;-2.246,-1.2967,-.2894;-3.9644,3.2694,-.9104;-2.7114,2.4156,-.05;4.0695,-.8484,.7089;2.8837,-.4581,-.5059;-1.0395,-2.7672,.2193;.5306,-4.3287,-1.4865;.0907,-.0048,1.694;-1.0752,3.1387,-.6135;-2.8874,.6134,-.4784;.9382,-.8964,.3999;-3.7813,-2.0903,-.1618;-1.7271,-1.3124,-1.9538;2.2209,-2.1745,-1.1649;.8386,2.0553,-2.2286;.7029,-.2298,3.2118;3.7864,-.1135,-1.9679;.0258,1.6567,1.1663;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70879999</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00384291</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">0.00125647</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">0.00384291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125647</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07614109</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">0.02201500</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="-2.959896"
                                 y3="2.698762"
                                 z3="1.661517"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.772246"
                                 y3="-3.116211"
                                 z3="-0.274916"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.321681"
                                 y3="1.319864"
                                 z3="-0.019958"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.835044"
                                 y3="2.491791"
                                 z3="-0.557685"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.498347"
                                 y3="-3.938071"
                                 z3="1.070211"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.565472"
                                 y3="-0.552106"
                                 z3="1.517164"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.628043"
                                 y3="4.029572"
                                 z3="-0.430617"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.224296"
                                 y3="-1.294522"
                                 z3="-0.286989"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.958807"
                                 y3="3.27105"
                                 z3="-0.887429"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.696983"
                                 y3="2.419562"
                                 z3="-0.038227"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.046082"
                                 y3="-0.878581"
                                 z3="0.717943"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.867013"
                                 y3="-0.455203"
                                 z3="-0.492331"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.032395"
                                 y3="-2.779806"
                                 z3="0.23159"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.522247"
                                 y3="-4.32771"
                                 z3="-1.501909"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.08165"
                                 y3="0.008213"
                                 z3="1.692644"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.068102"
                                 y3="3.162123"
                                 z3="-0.616649"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.876865"
                                 y3="0.615028"
                                 z3="-0.468091"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.928691"
                                 y3="-0.89858"
                                 z3="0.406484"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.759562"
                                 y3="-2.093048"
                                 z3="-0.185206"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.670045"
                                 y3="-1.295923"
                                 z3="-1.940325"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.18894"
                                 y3="-2.147698"
                                 z3="-1.196983"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.824518"
                                 y3="1.979132"
                                 z3="-2.219419"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.694111"
                                 y3="-0.188378"
                                 z3="3.215892"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.770541"
                                 y3="-0.081857"
                                 z3="-1.947066"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.03153"
                                 y3="1.662399"
                                 z3="1.145355"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9599,2.6988,1.6615;.7722,-3.1162,-.2749;2.3217,1.3199,-.02;.835,2.4918,-.5577;1.4983,-3.9381,1.0702;-1.5655,-.5521,1.5172;1.628,4.0296,-.4306;-2.2243,-1.2945,-.287;-3.9588,3.271,-.8874;-2.697,2.4196,-.0382;4.0461,-.8786,.7179;2.867,-.4552,-.4923;-1.0324,-2.7798,.2316;.5222,-4.3277,-1.5019;.0817,.0082,1.6926;-1.0681,3.1621,-.6166;-2.8769,.615,-.4681;.9287,-.8986,.4065;-3.7596,-2.093,-.1852;-1.67,-1.2959,-1.9403;2.1889,-2.1477,-1.197;.8245,1.9791,-2.2194;.6941,-.1884,3.2159;3.7705,-.0819,-1.9471;-.0315,1.6624,1.1454;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70898552</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00496294</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">0.00149109</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">0.00496294</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149109</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02712681</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">0.00809008</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="-2.95197"
                                 y3="2.700106"
                                 z3="1.667605"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.772248"
                                 y3="-3.11803"
                                 z3="-0.280793"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.314706"
                                 y3="1.318719"
                                 z3="-0.003555"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.833099"
                                 y3="2.485613"
                                 z3="-0.56262"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.50752"
                                 y3="-3.937319"
                                 z3="1.060906"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.566685"
                                 y3="-0.559427"
                                 z3="1.522365"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.63251"
                                 y3="4.021967"
                                 z3="-0.454254"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.216744"
                                 y3="-1.293106"
                                 z3="-0.284622"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.956922"
                                 y3="3.272232"
                                 z3="-0.876876"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.691038"
                                 y3="2.42169"
                                 z3="-0.032623"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.034598"
                                 y3="-0.887224"
                                 z3="0.724388"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.860786"
                                 y3="-0.454487"
                                 z3="-0.487598"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.03068"
                                 y3="-2.785582"
                                 z3="0.233521"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.519523"
                                 y3="-4.3285"
                                 z3="-1.508345"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.07876"
                                 y3="0.01144"
                                 z3="1.690652"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.065865"
                                 y3="3.169975"
                                 z3="-0.621522"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.872078"
                                 y3="0.617468"
                                 z3="-0.462935"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.922572"
                                 y3="-0.898945"
                                 z3="0.40645"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.752616"
                                 y3="-2.091719"
                                 z3="-0.192522"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.651382"
                                 y3="-1.286975"
                                 z3="-1.934426"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.181737"
                                 y3="-2.140611"
                                 z3="-1.204734"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.821049"
                                 y3="1.952005"
                                 z3="-2.217695"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.694826"
                                 y3="-0.174334"
                                 z3="3.213945"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.77066"
                                 y3="-0.067037"
                                 z3="-1.934794"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.053415"
                                 y3="1.661878"
                                 z3="1.135083"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.952,2.7001,1.6676;.7722,-3.118,-.2808;2.3147,1.3187,-.0036;.8331,2.4856,-.5626;1.5075,-3.9373,1.0609;-1.5667,-.5594,1.5224;1.6325,4.022,-.4543;-2.2167,-1.2931,-.2846;-3.9569,3.2722,-.8769;-2.691,2.4217,-.0326;4.0346,-.8872,.7244;2.8608,-.4545,-.4876;-1.0307,-2.7856,.2335;.5195,-4.3285,-1.5083;.0788,.0114,1.6907;-1.0659,3.17,-.6215;-2.8721,.6175,-.4629;.9226,-.8989,.4064;-3.7526,-2.0917,-.1925;-1.6514,-1.287,-1.9344;2.1817,-2.1406,-1.2047;.821,1.952,-2.2177;.6948,-.1743,3.2139;3.7707,-.067,-1.9348;-.0534,1.6619,1.1351;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70903914</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00471980</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">0.00149850</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">0.00471980</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149850</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06711474</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">0.02048519</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="-2.935736"
                                 y3="2.714354"
                                 z3="1.680871"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.773144"
                                 y3="-3.123576"
                                 z3="-0.296807"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.293934"
                                 y3="1.314262"
                                 z3="0.039754"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.828173"
                                 y3="2.467144"
                                 z3="-0.572575"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.528201"
                                 y3="-3.93819"
                                 z3="1.036487"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.567422"
                                 y3="-0.588122"
                                 z3="1.542515"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.636602"
                                 y3="4.00252"
                                 z3="-0.509497"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.197519"
                                 y3="-1.288728"
                                 z3="-0.275581"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.950721"
                                 y3="3.275323"
                                 z3="-0.858182"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.67661"
                                 y3="2.430728"
                                 z3="-0.019417"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.009694"
                                 y3="-0.9056"
                                 z3="0.73848"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.846784"
                                 y3="-0.451606"
                                 z3="-0.47554"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.024505"
                                 y3="-2.800947"
                                 z3="0.233607"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.512675"
                                 y3="-4.327784"
                                 z3="-1.528701"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.072009"
                                 y3="0.016242"
                                 z3="1.687504"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.06106"
                                 y3="3.184366"
                                 z3="-0.638122"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.853696"
                                 y3="0.627062"
                                 z3="-0.446878"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.906463"
                                 y3="-0.899191"
                                 z3="0.40744"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.736612"
                                 y3="-2.083582"
                                 z3="-0.210643"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.606474"
                                 y3="-1.262322"
                                 z3="-1.916543"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.169068"
                                 y3="-2.124361"
                                 z3="-1.217735"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.815811"
                                 y3="1.88489"
                                 z3="-2.211084"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.703308"
                                 y3="-0.135909"
                                 z3="3.207732"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.763797"
                                 y3="-0.031111"
                                 z3="-1.908555"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.114107"
                                 y3="1.653939"
                                 z3="1.106472"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9357,2.7144,1.6809;.7731,-3.1236,-.2968;2.2939,1.3143,.0398;.8282,2.4671,-.5726;1.5282,-3.9382,1.0365;-1.5674,-.5881,1.5425;1.6366,4.0025,-.5095;-2.1975,-1.2887,-.2756;-3.9507,3.2753,-.8582;-2.6766,2.4307,-.0194;4.0097,-.9056,.7385;2.8468,-.4516,-.4755;-1.0245,-2.8009,.2336;.5127,-4.3278,-1.5287;.072,.0162,1.6875;-1.0611,3.1844,-.6381;-2.8537,.6271,-.4469;.9065,-.8992,.4074;-3.7366,-2.0836,-.2106;-1.6065,-1.2623,-1.9165;2.1691,-2.1244,-1.2177;.8158,1.8849,-2.2111;.7033,-.1359,3.2077;3.7638,-.0311,-1.9086;-.1141,1.6539,1.1065;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70916414</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00669492</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">0.00167905</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">0.00669492</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00167905</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01678441</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">0.00722849</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="-2.926656"
                                 y3="2.72036"
                                 z3="1.692658"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.774716"
                                 y3="-3.125803"
                                 z3="-0.299739"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.293617"
                                 y3="1.316679"
                                 z3="0.031842"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.827073"
                                 y3="2.464702"
                                 z3="-0.578004"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.521271"
                                 y3="-3.930072"
                                 z3="1.044585"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.565776"
                                 y3="-0.601727"
                                 z3="1.546164"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.631409"
                                 y3="4.002461"
                                 z3="-0.514809"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.198014"
                                 y3="-1.288517"
                                 z3="-0.275876"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.951232"
                                 y3="3.274404"
                                 z3="-0.844641"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.6733"
                                 y3="2.432231"
                                 z3="-0.008444"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.999651"
                                 y3="-0.901129"
                                 z3="0.75262"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.847598"
                                 y3="-0.452337"
                                 z3="-0.473157"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.02831"
                                 y3="-2.808777"
                                 z3="0.216822"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.523702"
                                 y3="-4.337066"
                                 z3="-1.52717"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.071442"
                                 y3="0.012547"
                                 z3="1.681027"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.063746"
                                 y3="3.184816"
                                 z3="-0.645336"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.850707"
                                 y3="0.63082"
                                 z3="-0.438466"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.897261"
                                 y3="-0.896879"
                                 z3="0.398007"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.739624"
                                 y3="-2.07829"
                                 z3="-0.211879"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.614341"
                                 y3="-1.250806"
                                 z3="-1.919343"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.179109"
                                 y3="-2.130203"
                                 z3="-1.207663"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.813332"
                                 y3="1.889487"
                                 z3="-2.21916"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.71117"
                                 y3="-0.129649"
                                 z3="3.197756"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.779943"
                                 y3="-0.033957"
                                 z3="-1.896621"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.124389"
                                 y3="1.646506"
                                 z3="1.093828"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9267,2.7204,1.6927;.7747,-3.1258,-.2997;2.2936,1.3167,.0318;.8271,2.4647,-.578;1.5213,-3.9301,1.0446;-1.5658,-.6017,1.5462;1.6314,4.0025,-.5148;-2.198,-1.2885,-.2759;-3.9512,3.2744,-.8446;-2.6733,2.4322,-.0084;3.9997,-.9011,.7526;2.8476,-.4523,-.4732;-1.0283,-2.8088,.2168;.5237,-4.3371,-1.5272;.0714,.0125,1.681;-1.0637,3.1848,-.6453;-2.8507,.6308,-.4385;.8973,-.8969,.398;-3.7396,-2.0783,-.2119;-1.6143,-1.2508,-1.9193;2.1791,-2.1302,-1.2077;.8133,1.8895,-2.2192;.7112,-.1296,3.1978;3.7799,-.034,-1.8966;-.1244,1.6465,1.0938;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70934009</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00805111</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">0.00190204</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">0.00805111</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04538896</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">0.01406219</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="-2.912542"
                                 y3="2.749593"
                                 z3="1.698221"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.77423"
                                 y3="-3.129531"
                                 z3="-0.312076"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.281777"
                                 y3="1.319748"
                                 z3="0.060377"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.828801"
                                 y3="2.460332"
                                 z3="-0.58353"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.519518"
                                 y3="-3.934086"
                                 z3="1.03259"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.561085"
                                 y3="-0.634851"
                                 z3="1.571056"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.624817"
                                 y3="4.002617"
                                 z3="-0.521691"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.193828"
                                 y3="-1.293328"
                                 z3="-0.263987"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.941606"
                                 y3="3.25699"
                                 z3="-0.846791"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.657394"
                                 y3="2.435195"
                                 z3="0.000652"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.987873"
                                 y3="-0.902621"
                                 z3="0.762353"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.839326"
                                 y3="-0.447227"
                                 z3="-0.463167"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.031765"
                                 y3="-2.827521"
                                 z3="0.206872"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.527642"
                                 y3="-4.33462"
                                 z3="-1.546119"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.067369"
                                 y3="0.008687"
                                 z3="1.676593"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.06089"
                                 y3="3.189345"
                                 z3="-0.669047"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.827269"
                                 y3="0.634381"
                                 z3="-0.419251"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.876459"
                                 y3="-0.894158"
                                 z3="0.389776"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.742818"
                                 y3="-2.068047"
                                 z3="-0.2074"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.616985"
                                 y3="-1.246496"
                                 z3="-1.909513"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.182375"
                                 y3="-2.126162"
                                 z3="-1.200082"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.836524"
                                 y3="1.882264"
                                 z3="-2.223198"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.734713"
                                 y3="-0.102593"
                                 z3="3.18165"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.769735"
                                 y3="-0.017532"
                                 z3="-1.883261"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.169777"
                                 y3="1.629424"
                                 z3="1.063973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.9125,2.7496,1.6982;.7742,-3.1295,-.3121;2.2818,1.3197,.0604;.8288,2.4603,-.5835;1.5195,-3.9341,1.0326;-1.5611,-.6349,1.5711;1.6248,4.0026,-.5217;-2.1938,-1.2933,-.264;-3.9416,3.257,-.8468;-2.6574,2.4352,.0007;3.9879,-.9026,.7624;2.8393,-.4472,-.4632;-1.0318,-2.8275,.2069;.5276,-4.3346,-1.5461;.0674,.0087,1.6766;-1.0609,3.1893,-.669;-2.8273,.6344,-.4193;.8765,-.8942,.3898;-3.7428,-2.068,-.2074;-1.617,-1.2465,-1.9095;2.1824,-2.1262,-1.2001;.8365,1.8823,-2.2232;.7347,-.1026,3.1816;3.7697,-.0175,-1.8833;-.1698,1.6294,1.064;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70954931</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01102690</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">0.00296539</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">0.01102690</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296539</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01917449</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">0.00861352</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="-2.895041"
                                 y3="2.761601"
                                 z3="1.707796"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.774035"
                                 y3="-3.132452"
                                 z3="-0.314261"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.280333"
                                 y3="1.325542"
                                 z3="0.058756"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.828478"
                                 y3="2.463126"
                                 z3="-0.590428"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.506562"
                                 y3="-3.935334"
                                 z3="1.038292"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.558136"
                                 y3="-0.651258"
                                 z3="1.579327"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.618978"
                                 y3="4.007595"
                                 z3="-0.518805"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.196481"
                                 y3="-1.297342"
                                 z3="-0.26296"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.938256"
                                 y3="3.244928"
                                 z3="-0.836422"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.647068"
                                 y3="2.433689"
                                 z3="0.010981"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.982088"
                                 y3="-0.892865"
                                 z3="0.775499"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.837934"
                                 y3="-0.445339"
                                 z3="-0.456578"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.038682"
                                 y3="-2.838693"
                                 z3="0.191024"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.542446"
                                 y3="-4.33919"
                                 z3="-1.549167"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.064309"
                                 y3="0.005473"
                                 z3="1.670599"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.06116"
                                 y3="3.193677"
                                 z3="-0.67821"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.818298"
                                 y3="0.633942"
                                 z3="-0.407279"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.864909"
                                 y3="-0.893104"
                                 z3="0.378487"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.749514"
                                 y3="-2.063642"
                                 z3="-0.208833"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.630728"
                                 y3="-1.241944"
                                 z3="-1.911713"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.191641"
                                 y3="-2.131495"
                                 z3="-1.186898"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.84181"
                                 y3="1.896142"
                                 z3="-2.233379"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.745546"
                                 y3="-0.089377"
                                 z3="3.169244"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.77366"
                                 y3="-0.024001"
                                 z3="-1.874869"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.184166"
                                 y3="1.620123"
                                 z3="1.044799"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.895,2.7616,1.7078;.774,-3.1325,-.3143;2.2803,1.3255,.0588;.8285,2.4631,-.5904;1.5066,-3.9353,1.0383;-1.5581,-.6513,1.5793;1.619,4.0076,-.5188;-2.1965,-1.2973,-.263;-3.9383,3.2449,-.8364;-2.6471,2.4337,.011;3.9821,-.8929,.7755;2.8379,-.4453,-.4566;-1.0387,-2.8387,.191;.5424,-4.3392,-1.5492;.0643,.0055,1.6706;-1.0612,3.1937,-.6782;-2.8183,.6339,-.4073;.8649,-.8931,.3785;-3.7495,-2.0636,-.2088;-1.6307,-1.2419,-1.9117;2.1916,-2.1315,-1.1869;.8418,1.8961,-2.2334;.7455,-.0894,3.1692;3.7737,-.024,-1.8749;-.1842,1.6201,1.0448;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.70974391</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01264153</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">0.00334608</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">0.01264153</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00334608</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04456944</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">0.01814035</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="-2.858726"
                                 y3="2.78842"
                                 z3="1.721398"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.773944"
                                 y3="-3.139612"
                                 z3="-0.316834"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.271398"
                                 y3="1.335637"
                                 z3="0.068419"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.828774"
                                 y3="2.470762"
                                 z3="-0.603649"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.483937"
                                 y3="-3.952163"
                                 z3="1.041884"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.553088"
                                 y3="-0.684676"
                                 z3="1.59854"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.615158"
                                 y3="4.015804"
                                 z3="-0.506743"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.201378"
                                 y3="-1.308923"
                                 z3="-0.258836"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.926062"
                                 y3="3.216784"
                                 z3="-0.819543"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.620064"
                                 y3="2.430421"
                                 z3="0.028561"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.978015"
                                 y3="-0.871215"
                                 z3="0.793588"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.83109"
                                 y3="-0.440925"
                                 z3="-0.441445"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051664"
                                 y3="-2.861655"
                                 z3="0.168654"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.566779"
                                 y3="-4.33923"
                                 z3="-1.562025"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.052122"
                                 y3="0.003146"
                                 z3="1.657004"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.05592"
                                 y3="3.209561"
                                 z3="-0.694833"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.796124"
                                 y3="0.628358"
                                 z3="-0.380868"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.840528"
                                 y3="-0.891541"
                                 z3="0.356334"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.762309"
                                 y3="-2.058703"
                                 z3="-0.20872"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.656136"
                                 y3="-1.241495"
                                 z3="-1.913633"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.209583"
                                 y3="-2.142834"
                                 z3="-1.158946"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.861662"
                                 y3="1.921531"
                                 z3="-2.251451"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.766821"
                                 y3="-0.051871"
                                 z3="3.140105"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.7650"
                                 y3="-0.028198"
                                 z3="-1.86219"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.22814"
                                 y3="1.602417"
                                 z3="1.000229"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8587,2.7884,1.7214;.7739,-3.1396,-.3168;2.2714,1.3356,.0684;.8288,2.4708,-.6036;1.4839,-3.9522,1.0419;-1.5531,-.6847,1.5985;1.6152,4.0158,-.5067;-2.2014,-1.3089,-.2588;-3.9261,3.2168,-.8195;-2.6201,2.4304,.0286;3.978,-.8712,.7936;2.8311,-.4409,-.4414;-1.0517,-2.8617,.1687;.5668,-4.3392,-1.562;.0521,.0031,1.657;-1.0559,3.2096,-.6948;-2.7961,.6284,-.3809;.8405,-.8915,.3563;-3.7623,-2.0587,-.2087;-1.6561,-1.2415,-1.9136;2.2096,-2.1428,-1.1589;.8617,1.9215,-2.2515;.7668,-.0519,3.1401;3.765,-.0282,-1.8622;-.2281,1.6024,1.0002;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71003794</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01332901</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">0.00397437</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">0.01332901</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00397437</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03109516</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">0.01142683</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="-2.839607"
                                 y3="2.794312"
                                 z3="1.722567"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.773231"
                                 y3="-3.144426"
                                 z3="-0.310943"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.266983"
                                 y3="1.340116"
                                 z3="0.070157"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.829738"
                                 y3="2.483034"
                                 z3="-0.60803"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.467827"
                                 y3="-3.973703"
                                 z3="1.045608"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.55298"
                                 y3="-0.693827"
                                 z3="1.603931"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.618938"
                                 y3="4.024442"
                                 z3="-0.482425"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.208814"
                                 y3="-1.319093"
                                 z3="-0.259605"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.915121"
                                 y3="3.198687"
                                 z3="-0.814082"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.601699"
                                 y3="2.42423"
                                 z3="0.032788"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.987976"
                                 y3="-0.851374"
                                 z3="0.793731"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.827711"
                                 y3="-0.439123"
                                 z3="-0.43516"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.059093"
                                 y3="-2.869802"
                                 z3="0.164751"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.575651"
                                 y3="-4.334141"
                                 z3="-1.566535"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.04145"
                                 y3="0.00522"
                                 z3="1.649248"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.04884"
                                 y3="3.225221"
                                 z3="-0.696981"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.787513"
                                 y3="0.618532"
                                 z3="-0.370309"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.831427"
                                 y3="-0.893582"
                                 z3="0.342529"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.772675"
                                 y3="-2.062281"
                                 z3="-0.20408"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.677154"
                                 y3="-1.25586"
                                 z3="-1.91888"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.223279"
                                 y3="-2.155652"
                                 z3="-1.138028"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.876722"
                                 y3="1.952626"
                                 z3="-2.261603"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.773106"
                                 y3="-0.031084"
                                 z3="3.124667"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.748845"
                                 y3="-0.03072"
                                 z3="-1.865176"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.244186"
                                 y3="1.59805"
                                 z3="0.97686"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8396,2.7943,1.7226;.7732,-3.1444,-.3109;2.267,1.3401,.0702;.8297,2.483,-.608;1.4678,-3.9737,1.0456;-1.553,-.6938,1.6039;1.6189,4.0244,-.4824;-2.2088,-1.3191,-.2596;-3.9151,3.1987,-.8141;-2.6017,2.4242,.0328;3.988,-.8514,.7937;2.8277,-.4391,-.4352;-1.0591,-2.8698,.1648;.5757,-4.3341,-1.5665;.0415,.0052,1.6492;-1.0488,3.2252,-.697;-2.7875,.6185,-.3703;.8314,-.8936,.3425;-3.7727,-2.0623,-.2041;-1.6772,-1.2559,-1.9189;2.2233,-2.1557,-1.138;.8767,1.9526,-2.2616;.7731,-.0311,3.1247;3.7488,-.0307,-1.8652;-.2442,1.598,.9769;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71039524</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00927576</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">0.00337834</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">0.00927576</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337834</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05485047</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">0.02283010</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="-2.819237"
                                 y3="2.797928"
                                 z3="1.71571"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.773527"
                                 y3="-3.153553"
                                 z3="-0.300771"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.248732"
                                 y3="1.338708"
                                 z3="0.092984"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.834398"
                                 y3="2.506559"
                                 z3="-0.605254"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.453589"
                                 y3="-4.018538"
                                 z3="1.040586"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.555283"
                                 y3="-0.711955"
                                 z3="1.615751"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.640346"
                                 y3="4.034029"
                                 z3="-0.427574"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.220672"
                                 y3="-1.339037"
                                 z3="-0.259459"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.8828"
                                 y3="3.175804"
                                 z3="-0.817752"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.564936"
                                 y3="2.415576"
                                 z3="0.033034"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.011912"
                                 y3="-0.820243"
                                 z3="0.777147"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.817796"
                                 y3="-0.436571"
                                 z3="-0.429283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.064221"
                                 y3="-2.879172"
                                 z3="0.176457"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.57369"
                                 y3="-4.321651"
                                 z3="-1.575336"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.016331"
                                 y3="0.014658"
                                 z3="1.633052"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.028528"
                                 y3="3.256375"
                                 z3="-0.700976"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.773175"
                                 y3="0.599158"
                                 z3="-0.357386"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.814952"
                                 y3="-0.895825"
                                 z3="0.319025"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.78674"
                                 y3="-2.074955"
                                 z3="-0.18179"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.709529"
                                 y3="-1.299342"
                                 z3="-1.925863"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.246946"
                                 y3="-2.178093"
                                 z3="-1.105112"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.914958"
                                 y3="2.005546"
                                 z3="-2.266651"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.783948"
                                 y3="0.016937"
                                 z3="3.091693"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.700865"
                                 y3="-0.016433"
                                 z3="-1.879348"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.291669"
                                 y3="1.59389"
                                 z3="0.932118"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8192,2.7979,1.7157;.7735,-3.1536,-.3008;2.2487,1.3387,.093;.8344,2.5066,-.6053;1.4536,-4.0185,1.0406;-1.5553,-.712,1.6158;1.6403,4.034,-.4276;-2.2207,-1.339,-.2595;-3.8828,3.1758,-.8178;-2.5649,2.4156,.033;4.0119,-.8202,.7771;2.8178,-.4366,-.4293;-1.0642,-2.8792,.1765;.5737,-4.3217,-1.5753;.0163,.0147,1.6331;-1.0285,3.2564,-.701;-2.7732,.5992,-.3574;.815,-.8958,.319;-3.7867,-2.075,-.1818;-1.7095,-1.2993,-1.9259;2.2469,-2.1781,-1.1051;.915,2.0055,-2.2667;.7839,.0169,3.0917;3.7009,-.0164,-1.8793;-.2917,1.5939,.9321;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71085571</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00832833</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">0.00274240</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">0.00832833</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00274240</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02827894</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">0.00881528</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="-2.826762"
                                 y3="2.781869"
                                 z3="1.707358"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.772177"
                                 y3="-3.153959"
                                 z3="-0.292286"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.247725"
                                 y3="1.33305"
                                 z3="0.085898"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.836188"
                                 y3="2.519242"
                                 z3="-0.597534"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.450305"
                                 y3="-4.02567"
                                 z3="1.045895"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.559616"
                                 y3="-0.70286"
                                 z3="1.610256"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.648979"
                                 y3="4.041134"
                                 z3="-0.40227"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.228205"
                                 y3="-1.34329"
                                 z3="-0.263463"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.873623"
                                 y3="3.174395"
                                 z3="-0.829139"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.561333"
                                 y3="2.408837"
                                 z3="0.025127"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.024382"
                                 y3="-0.813606"
                                 z3="0.763705"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.819238"
                                 y3="-0.4383"
                                 z3="-0.434917"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.06176"
                                 y3="-2.870255"
                                 z3="0.18686"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.564441"
                                 y3="-4.317132"
                                 z3="-1.57049"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.013653"
                                 y3="0.018053"
                                 z3="1.633585"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.024974"
                                 y3="3.261904"
                                 z3="-0.696094"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.780492"
                                 y3="0.592156"
                                 z3="-0.364797"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.820498"
                                 y3="-0.897943"
                                 z3="0.316709"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.790783"
                                 y3="-2.084752"
                                 z3="-0.169823"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.722582"
                                 y3="-1.319546"
                                 z3="-1.931838"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.252042"
                                 y3="-2.186092"
                                 z3="-1.09926"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.92522"
                                 y3="2.033825"
                                 z3="-2.263638"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.780585"
                                 y3="0.013139"
                                 z3="3.093573"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.686738"
                                 y3="-0.015188"
                                 z3="-1.893762"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.27684"
                                 y3="1.600786"
                                 z3="0.935345"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8268,2.7819,1.7074;.7722,-3.154,-.2923;2.2477,1.3331,.0859;.8362,2.5192,-.5975;1.4503,-4.0257,1.0459;-1.5596,-.7029,1.6103;1.649,4.0411,-.4023;-2.2282,-1.3433,-.2635;-3.8736,3.1744,-.8291;-2.5613,2.4088,.0251;4.0244,-.8136,.7637;2.8192,-.4383,-.4349;-1.0618,-2.8703,.1869;.5644,-4.3171,-1.5705;.0137,.0181,1.6336;-1.025,3.2619,-.6961;-2.7805,.5922,-.3648;.8205,-.8979,.3167;-3.7908,-2.0848,-.1698;-1.7226,-1.3195,-1.9318;2.252,-2.1861,-1.0993;.9252,2.0338,-2.2636;.7806,.0131,3.0936;3.6867,-.0152,-1.8938;-.2768,1.6008,.9353;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71111798</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00646087</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">0.00204777</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">0.00646087</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204777</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01734724</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">0.00658051</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="-2.824236"
                                 y3="2.768379"
                                 z3="1.707824"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.771154"
                                 y3="-3.154525"
                                 z3="-0.291077"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.235079"
                                 y3="1.325489"
                                 z3="0.094715"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.836726"
                                 y3="2.526937"
                                 z3="-0.59376"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.455079"
                                 y3="-4.021546"
                                 z3="1.04755"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.562449"
                                 y3="-0.707968"
                                 z3="1.611777"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.662862"
                                 y3="4.042122"
                                 z3="-0.396454"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.230931"
                                 y3="-1.346735"
                                 z3="-0.265479"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.856276"
                                 y3="3.173952"
                                 z3="-0.829485"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.547851"
                                 y3="2.403576"
                                 z3="0.025859"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.018774"
                                 y3="-0.815217"
                                 z3="0.764035"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.814116"
                                 y3="-0.438053"
                                 z3="-0.4350"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.056778"
                                 y3="-2.866805"
                                 z3="0.192947"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.556958"
                                 y3="-4.317814"
                                 z3="-1.568768"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.009243"
                                 y3="0.022599"
                                 z3="1.628995"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.019451"
                                 y3="3.271692"
                                 z3="-0.70021"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.781826"
                                 y3="0.588886"
                                 z3="-0.364725"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.817792"
                                 y3="-0.896905"
                                 z3="0.308205"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.789711"
                                 y3="-2.094386"
                                 z3="-0.159517"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.728631"
                                 y3="-1.330025"
                                 z3="-1.935003"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.252071"
                                 y3="-2.186461"
                                 z3="-1.101128"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.934634"
                                 y3="2.041865"
                                 z3="-2.259527"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.783139"
                                 y3="0.023035"
                                 z3="3.085712"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.675464"
                                 y3="-0.001989"
                                 z3="-1.894067"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.289751"
                                 y3="1.599697"
                                 z3="0.921582"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8242,2.7684,1.7078;.7712,-3.1545,-.2911;2.2351,1.3255,.0947;.8367,2.5269,-.5938;1.4551,-4.0215,1.0475;-1.5624,-.708,1.6118;1.6629,4.0421,-.3965;-2.2309,-1.3467,-.2655;-3.8563,3.174,-.8295;-2.5479,2.4036,.0259;4.0188,-.8152,.764;2.8141,-.4381,-.435;-1.0568,-2.8668,.1929;.557,-4.3178,-1.5688;.0092,.0226,1.629;-1.0195,3.2717,-.7002;-2.7818,.5889,-.3647;.8178,-.8969,.3082;-3.7897,-2.0944,-.1595;-1.7286,-1.33,-1.935;2.2521,-2.1865,-1.1011;.9346,2.0419,-2.2595;.7831,.023,3.0857;3.6755,-.002,-1.8941;-.2898,1.5997,.9216;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71129247</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00634533</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">0.00170618</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">0.00634533</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170618</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03237902</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">0.01287159</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="-2.800954"
                                 y3="2.763332"
                                 z3="1.724584"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.773625"
                                 y3="-3.155742"
                                 z3="-0.291392"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.22806"
                                 y3="1.325361"
                                 z3="0.091153"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.839669"
                                 y3="2.537457"
                                 z3="-0.600311"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.451101"
                                 y3="-3.997422"
                                 z3="1.066702"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.563978"
                                 y3="-0.72011"
                                 z3="1.608242"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.670602"
                                 y3="4.046689"
                                 z3="-0.3818"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.240188"
                                 y3="-1.35277"
                                 z3="-0.272267"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.846625"
                                 y3="3.172349"
                                 z3="-0.803314"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.532416"
                                 y3="2.399102"
                                 z3="0.040729"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.999763"
                                 y3="-0.81565"
                                 z3="0.784288"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.81183"
                                 y3="-0.438066"
                                 z3="-0.432136"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.058037"
                                 y3="-2.870146"
                                 z3="0.171539"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.578375"
                                 y3="-4.339703"
                                 z3="-1.553388"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.003828"
                                 y3="0.021984"
                                 z3="1.61452"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.01949"
                                 y3="3.27575"
                                 z3="-0.714954"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.779864"
                                 y3="0.584423"
                                 z3="-0.355375"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.804381"
                                 y3="-0.890398"
                                 z3="0.286968"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.796247"
                                 y3="-2.102565"
                                 z3="-0.146618"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.76101"
                                 y3="-1.337499"
                                 z3="-1.948638"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.255006"
                                 y3="-2.186371"
                                 z3="-1.100846"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.944954"
                                 y3="2.072929"
                                 z3="-2.270812"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.787181"
                                 y3="0.034021"
                                 z3="3.0664"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.692489"
                                 y3="-0.011002"
                                 z3="-1.883245"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.306856"
                                 y3="1.59385"
                                 z3="0.89497"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.801,2.7633,1.7246;.7736,-3.1557,-.2914;2.2281,1.3254,.0912;.8397,2.5375,-.6003;1.4511,-3.9974,1.0667;-1.564,-.7201,1.6082;1.6706,4.0467,-.3818;-2.2402,-1.3528,-.2723;-3.8466,3.1723,-.8033;-2.5324,2.3991,.0407;3.9998,-.8156,.7843;2.8118,-.4381,-.4321;-1.058,-2.8701,.1715;.5784,-4.3397,-1.5534;.0038,.022,1.6145;-1.0195,3.2757,-.715;-2.7799,.5844,-.3554;.8044,-.8904,.287;-3.7962,-2.1026,-.1466;-1.761,-1.3375,-1.9486;2.255,-2.1864,-1.1008;.945,2.0729,-2.2708;.7872,.034,3.0664;3.6925,-.011,-1.8832;-.3069,1.5938,.895;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71142861</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00645143</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">0.00146878</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">0.00645143</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146878</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05251885</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">0.01306097</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="-2.797676"
                                 y3="2.765337"
                                 z3="1.723539"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.777856"
                                 y3="-3.156105"
                                 z3="-0.287525"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.224608"
                                 y3="1.32395"
                                 z3="0.076015"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.843211"
                                 y3="2.552055"
                                 z3="-0.600547"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.445999"
                                 y3="-3.977895"
                                 z3="1.087454"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.56264"
                                 y3="-0.72607"
                                 z3="1.606316"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.672761"
                                 y3="4.055037"
                                 z3="-0.340681"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.253871"
                                 y3="-1.359135"
                                 z3="-0.273397"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.841084"
                                 y3="3.167315"
                                 z3="-0.80508"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.527106"
                                 y3="2.395195"
                                 z3="0.040858"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.993416"
                                 y3="-0.814694"
                                 z3="0.790944"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.813156"
                                 y3="-0.441476"
                                 z3="-0.434475"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.058022"
                                 y3="-2.867093"
                                 z3="0.156413"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.587294"
                                 y3="-4.353331"
                                 z3="-1.538122"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.005685"
                                 y3="0.015529"
                                 z3="1.604784"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.021117"
                                 y3="3.275908"
                                 z3="-0.729093"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.782603"
                                 y3="0.578692"
                                 z3="-0.352203"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.798465"
                                 y3="-0.888264"
                                 z3="0.270439"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.805269"
                                 y3="-2.113098"
                                 z3="-0.118993"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.806339"
                                 y3="-1.346616"
                                 z3="-1.958978"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.264517"
                                 y3="-2.194964"
                                 z3="-1.095619"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.973033"
                                 y3="2.125447"
                                 z3="-2.279623"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.799838"
                                 y3="0.020985"
                                 z3="3.050896"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.697836"
                                 y3="-0.015766"
                                 z3="-1.883739"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.306748"
                                 y3="1.588858"
                                 z3="0.885418"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7977,2.7653,1.7235;.7779,-3.1561,-.2875;2.2246,1.3239,.076;.8432,2.5521,-.6005;1.446,-3.9779,1.0875;-1.5626,-.7261,1.6063;1.6728,4.055,-.3407;-2.2539,-1.3591,-.2734;-3.8411,3.1673,-.8051;-2.5271,2.3952,.0409;3.9934,-.8147,.7909;2.8132,-.4415,-.4345;-1.058,-2.8671,.1564;.5873,-4.3533,-1.5381;.0057,.0155,1.6048;-1.0211,3.2759,-.7291;-2.7826,.5787,-.3522;.7985,-.8883,.2704;-3.8053,-2.1131,-.119;-1.8063,-1.3466,-1.959;2.2645,-2.195,-1.0956;.973,2.1254,-2.2796;.7998,.021,3.0509;3.6978,-.0158,-1.8837;-.3067,1.5889,.8854;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71159126</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00602898</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">0.00153559</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">0.00602898</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153559</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07648406</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">0.01874069</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="-2.783537"
                                 y3="2.764068"
                                 z3="1.717625"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.781888"
                                 y3="-3.155552"
                                 z3="-0.281753"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.222183"
                                 y3="1.323578"
                                 z3="0.056019"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.84843"
                                 y3="2.573112"
                                 z3="-0.598728"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.435185"
                                 y3="-3.952795"
                                 z3="1.114847"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.560826"
                                 y3="-0.732448"
                                 z3="1.603532"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.665988"
                                 y3="4.06977"
                                 z3="-0.275496"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.273638"
                                 y3="-1.367258"
                                 z3="-0.274295"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.834247"
                                 y3="3.161451"
                                 z3="-0.808144"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.519601"
                                 y3="2.388687"
                                 z3="0.035674"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.987535"
                                 y3="-0.809494"
                                 z3="0.794351"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.813593"
                                 y3="-0.444888"
                                 z3="-0.440076"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.059966"
                                 y3="-2.862468"
                                 z3="0.136728"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.604713"
                                 y3="-4.372508"
                                 z3="-1.515597"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.007316"
                                 y3="0.007172"
                                 z3="1.59188"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.020349"
                                 y3="3.27066"
                                 z3="-0.748967"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.784645"
                                 y3="0.570919"
                                 z3="-0.352451"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.791627"
                                 y3="-0.886609"
                                 z3="0.250459"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.818542"
                                 y3="-2.125481"
                                 z3="-0.079983"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.869668"
                                 y3="-1.367309"
                                 z3="-1.971335"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.273296"
                                 y3="-2.205567"
                                 z3="-1.089663"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.013163"
                                 y3="2.201932"
                                 z3="-2.288543"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.815074"
                                 y3="0.001808"
                                 z3="3.030309"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.704536"
                                 y3="-0.029204"
                                 z3="-1.888224"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.304306"
                                 y3="1.588221"
                                 z3="0.87683"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7835,2.7641,1.7176;.7819,-3.1556,-.2818;2.2222,1.3236,.056;.8484,2.5731,-.5987;1.4352,-3.9528,1.1148;-1.5608,-.7324,1.6035;1.666,4.0698,-.2755;-2.2736,-1.3673,-.2743;-3.8342,3.1615,-.8081;-2.5196,2.3887,.0357;3.9875,-.8095,.7944;2.8136,-.4449,-.4401;-1.06,-2.8625,.1367;.6047,-4.3725,-1.5156;.0073,.0072,1.5919;-1.0203,3.2707,-.749;-2.7846,.5709,-.3525;.7916,-.8866,.2505;-3.8185,-2.1255,-.08;-1.8697,-1.3673,-1.9713;2.2733,-2.2056,-1.0897;1.0132,2.2019,-2.2885;.8151,.0018,3.0303;3.7045,-.0292,-1.8882;-.3043,1.5882,.8768;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71168308</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00575554</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">0.00181744</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">0.00575554</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181744</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02466898</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">0.00642853</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="-2.789572"
                                 y3="2.766628"
                                 z3="1.704918"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.781549"
                                 y3="-3.155559"
                                 z3="-0.279861"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.219019"
                                 y3="1.320469"
                                 z3="0.058398"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.851187"
                                 y3="2.577546"
                                 z3="-0.591978"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.436543"
                                 y3="-3.955152"
                                 z3="1.114817"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.559691"
                                 y3="-0.730968"
                                 z3="1.606059"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.66062"
                                 y3="4.074671"
                                 z3="-0.250827"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.276103"
                                 y3="-1.367977"
                                 z3="-0.26937"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.830382"
                                 y3="3.158658"
                                 z3="-0.825741"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.519548"
                                 y3="2.387012"
                                 z3="0.025236"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.994292"
                                 y3="-0.80996"
                                 z3="0.782797"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.812757"
                                 y3="-0.445117"
                                 z3="-0.444094"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.058854"
                                 y3="-2.859858"
                                 z3="0.140999"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.599503"
                                 y3="-4.370722"
                                 z3="-1.514964"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.009766"
                                 y3="0.005665"
                                 z3="1.592752"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.016516"
                                 y3="3.266647"
                                 z3="-0.752277"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.784589"
                                 y3="0.569255"
                                 z3="-0.357531"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.795709"
                                 y3="-0.889811"
                                 z3="0.251986"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.8199"
                                 y3="-2.126104"
                                 z3="-0.065273"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.880673"
                                 y3="-1.377506"
                                 z3="-1.968632"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.271358"
                                 y3="-2.207334"
                                 z3="-1.091965"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.027936"
                                 y3="2.219877"
                                 z3="-2.284074"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.819806"
                                 y3="-0.003879"
                                 z3="3.029813"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.694395"
                                 y3="-0.025594"
                                 z3="-1.896563"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.303412"
                                 y3="1.588913"
                                 z3="0.880374"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7896,2.7666,1.7049;.7815,-3.1556,-.2799;2.219,1.3205,.0584;.8512,2.5775,-.592;1.4365,-3.9552,1.1148;-1.5597,-.731,1.6061;1.6606,4.0747,-.2508;-2.2761,-1.368,-.2694;-3.8304,3.1587,-.8257;-2.5195,2.387,.0252;3.9943,-.81,.7828;2.8128,-.4451,-.4441;-1.0589,-2.8599,.141;.5995,-4.3707,-1.515;.0098,.0057,1.5928;-1.0165,3.2666,-.7523;-2.7846,.5693,-.3575;.7957,-.8898,.252;-3.8199,-2.1261,-.0653;-1.8807,-1.3775,-1.9686;2.2714,-2.2073,-1.092;1.0279,2.2199,-2.2841;.8198,-.0039,3.0298;3.6944,-.0256,-1.8966;-.3034,1.5889,.8804;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71176061</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00621459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00168538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00621459</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00168538</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03290763</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">0.00956290</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="-2.799472"
                                 y3="2.774386"
                                 z3="1.689275"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.781313"
                                 y3="-3.162161"
                                 z3="-0.274014"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.210651"
                                 y3="1.313514"
                                 z3="0.061007"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.852853"
                                 y3="2.581716"
                                 z3="-0.582838"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.433568"
                                 y3="-3.97486"
                                 z3="1.114769"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.555983"
                                 y3="-0.730774"
                                 z3="1.608103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.648281"
                                 y3="4.081097"
                                 z3="-0.21792"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.274234"
                                 y3="-1.365392"
                                 z3="-0.264041"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.828814"
                                 y3="3.152332"
                                 z3="-0.847769"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.520676"
                                 y3="2.386816"
                                 z3="0.013312"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.013679"
                                 y3="-0.80056"
                                 z3="0.758655"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.811382"
                                 y3="-0.446933"
                                 z3="-0.450378"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.056925"
                                 y3="-2.857939"
                                 z3="0.146874"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.593196"
                                 y3="-4.370296"
                                 z3="-1.51517"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.012727"
                                 y3="0.004934"
                                 z3="1.592883"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.011671"
                                 y3="3.26717"
                                 z3="-0.748644"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.782743"
                                 y3="0.570672"
                                 z3="-0.360383"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.807982"
                                 y3="-0.902388"
                                 z3="0.260509"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.81905"
                                 y3="-2.121306"
                                 z3="-0.058038"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.881074"
                                 y3="-1.378083"
                                 z3="-1.963867"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.273587"
                                 y3="-2.218491"
                                 z3="-1.086408"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.044555"
                                 y3="2.241576"
                                 z3="-2.277418"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.819993"
                                 y3="0.004114"
                                 z3="3.031869"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.669423"
                                 y3="-0.026181"
                                 z3="-1.915791"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.307348"
                                 y3="1.586839"
                                 z3="0.880422"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7995,2.7744,1.6893;.7813,-3.1622,-.274;2.2107,1.3135,.061;.8529,2.5817,-.5828;1.4336,-3.9749,1.1148;-1.556,-.7308,1.6081;1.6483,4.0811,-.2179;-2.2742,-1.3654,-.264;-3.8288,3.1523,-.8478;-2.5207,2.3868,.0133;4.0137,-.8006,.7587;2.8114,-.4469,-.4504;-1.0569,-2.8579,.1469;.5932,-4.3703,-1.5152;.0127,.0049,1.5929;-1.0117,3.2672,-.7486;-2.7827,.5707,-.3604;.808,-.9024,.2605;-3.819,-2.1213,-.058;-1.8811,-1.3781,-1.9639;2.2736,-2.2185,-1.0864;1.0446,2.2416,-2.2774;.82,.0041,3.0319;3.6694,-.0262,-1.9158;-.3073,1.5868,.8804;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71190440</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00675162</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">0.00146664</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">0.00675162</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146664</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05763833</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">0.01273673</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="-2.801962"
                                 y3="2.779357"
                                 z3="1.682355"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.78509"
                                 y3="-3.169908"
                                 z3="-0.266564"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.206176"
                                 y3="1.307341"
                                 z3="0.048369"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.857123"
                                 y3="2.593157"
                                 z3="-0.576978"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.425271"
                                 y3="-3.973826"
                                 z3="1.133106"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.552979"
                                 y3="-0.734353"
                                 z3="1.602542"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.640218"
                                 y3="4.086523"
                                 z3="-0.164604"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.281779"
                                 y3="-1.365772"
                                 z3="-0.262809"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.828934"
                                 y3="3.150891"
                                 z3="-0.856118"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.521648"
                                 y3="2.386778"
                                 z3="0.007865"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.024087"
                                 y3="-0.789179"
                                 z3="0.744641"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.811814"
                                 y3="-0.452433"
                                 z3="-0.459195"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.055665"
                                 y3="-2.855869"
                                 z3="0.133045"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.602473"
                                 y3="-4.390026"
                                 z3="-1.497077"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.015529"
                                 y3="0.000989"
                                 z3="1.582582"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.010096"
                                 y3="3.265823"
                                 z3="-0.752836"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.787158"
                                 y3="0.569886"
                                 z3="-0.359079"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.814634"
                                 y3="-0.911882"
                                 z3="0.254873"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.823481"
                                 y3="-2.12296"
                                 z3="-0.039086"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.906321"
                                 y3="-1.380418"
                                 z3="-1.966797"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.283807"
                                 y3="-2.235068"
                                 z3="-1.076705"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.067847"
                                 y3="2.299215"
                                 z3="-2.278313"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.823012"
                                 y3="0.008205"
                                 z3="3.022216"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.660808"
                                 y3="-0.039107"
                                 z3="-1.931817"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.312667"
                                 y3="1.582437"
                                 z3="0.871384"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.802,2.7794,1.6824;.7851,-3.1699,-.2666;2.2062,1.3073,.0484;.8571,2.5932,-.577;1.4253,-3.9738,1.1331;-1.553,-.7344,1.6025;1.6402,4.0865,-.1646;-2.2818,-1.3658,-.2628;-3.8289,3.1509,-.8561;-2.5216,2.3868,.0079;4.0241,-.7892,.7446;2.8118,-.4524,-.4592;-1.0557,-2.8559,.133;.6025,-4.39,-1.4971;.0155,.001,1.5826;-1.0101,3.2658,-.7528;-2.7872,.5699,-.3591;.8146,-.9119,.2549;-3.8235,-2.123,-.0391;-1.9063,-1.3804,-1.9668;2.2838,-2.2351,-1.0767;1.0678,2.2992,-2.2783;.823,.0082,3.0222;3.6608,-.0391,-1.9318;-.3127,1.5824,.8714;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71209006</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00712813</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">0.00161442</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">0.00712813</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161442</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03392673</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">0.01000235</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="-2.800394"
                                 y3="2.782354"
                                 z3="1.689944"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.788983"
                                 y3="-3.180438"
                                 z3="-0.26036"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.200624"
                                 y3="1.30092"
                                 z3="0.032046"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.85749"
                                 y3="2.596089"
                                 z3="-0.579897"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.41541"
                                 y3="-3.968983"
                                 z3="1.154477"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.549751"
                                 y3="-0.740645"
                                 z3="1.59454"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.637076"
                                 y3="4.083423"
                                 z3="-0.141172"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.283215"
                                 y3="-1.360524"
                                 z3="-0.264651"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.836522"
                                 y3="3.154101"
                                 z3="-0.845503"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.526288"
                                 y3="2.390075"
                                 z3="0.013988"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.027381"
                                 y3="-0.778647"
                                 z3="0.740312"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.811967"
                                 y3="-0.459056"
                                 z3="-0.465261"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.053625"
                                 y3="-2.856367"
                                 z3="0.110297"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.620558"
                                 y3="-4.414076"
                                 z3="-1.479923"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.019002"
                                 y3="-0.000532"
                                 z3="1.572803"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.013787"
                                 y3="3.26796"
                                 z3="-0.751094"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.795903"
                                 y3="0.574136"
                                 z3="-0.350951"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.823568"
                                 y3="-0.922617"
                                 z3="0.256703"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.823018"
                                 y3="-2.122725"
                                 z3="-0.043595"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.90874"
                                 y3="-1.359243"
                                 z3="-1.968919"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.291256"
                                 y3="-2.248956"
                                 z3="-1.068536"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.073233"
                                 y3="2.333141"
                                 z3="-2.285212"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.817299"
                                 y3="0.022271"
                                 z3="3.018054"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.661422"
                                 y3="-0.056358"
                                 z3="-1.940673"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.318826"
                                 y3="1.574494"
                                 z3="0.857583"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.8004,2.7824,1.6899;.789,-3.1804,-.2604;2.2006,1.3009,.032;.8575,2.5961,-.5799;1.4154,-3.969,1.1545;-1.5498,-.7406,1.5945;1.6371,4.0834,-.1412;-2.2832,-1.3605,-.2647;-3.8365,3.1541,-.8455;-2.5263,2.3901,.014;4.0274,-.7786,.7403;2.812,-.4591,-.4653;-1.0536,-2.8564,.1103;.6206,-4.4141,-1.4799;.019,-.0005,1.5728;-1.0138,3.268,-.7511;-2.7959,.5741,-.351;.8236,-.9226,.2567;-3.823,-2.1227,-.0436;-1.9087,-1.3592,-1.9689;2.2913,-2.249,-1.0685;1.0732,2.3331,-2.2852;.8173,.0223,3.0181;3.6614,-.0564,-1.9407;-.3188,1.5745,.8576;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71224347</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00494279</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">0.00153328</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">0.00494279</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153328</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02270907</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">0.00745653</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="-2.797839"
                                 y3="2.78266"
                                 z3="1.699191"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.792003"
                                 y3="-3.186122"
                                 z3="-0.256325"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.196203"
                                 y3="1.298423"
                                 z3="0.020105"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.858691"
                                 y3="2.599095"
                                 z3="-0.584258"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.406002"
                                 y3="-3.963932"
                                 z3="1.170013"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.547672"
                                 y3="-0.745996"
                                 z3="1.588276"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.64231"
                                 y3="4.079103"
                                 z3="-0.129349"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.285301"
                                 y3="-1.359179"
                                 z3="-0.267941"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.839187"
                                 y3="3.155947"
                                 z3="-0.83352"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.527543"
                                 y3="2.390943"
                                 z3="0.02234"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.029105"
                                 y3="-0.770185"
                                 z3="0.7399"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.811615"
                                 y3="-0.462805"
                                 z3="-0.466992"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.052737"
                                 y3="-2.857734"
                                 z3="0.093003"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.63369"
                                 y3="-4.430273"
                                 z3="-1.466872"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.019743"
                                 y3="0.000153"
                                 z3="1.565928"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.016017"
                                 y3="3.270298"
                                 z3="-0.748245"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.804438"
                                 y3="0.574407"
                                 z3="-0.342511"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.827309"
                                 y3="-0.927095"
                                 z3="0.25814"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.823916"
                                 y3="-2.125542"
                                 z3="-0.051872"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.910249"
                                 y3="-1.344995"
                                 z3="-1.972105"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.298706"
                                 y3="-2.257514"
                                 z3="-1.060497"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.076628"
                                 y3="2.35585"
                                 z3="-2.291955"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.813139"
                                 y3="0.035142"
                                 z3="3.013627"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.658838"
                                 y3="-0.068275"
                                 z3="-1.946519"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.323882"
                                 y3="1.567426"
                                 z3="0.843437"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7978,2.7827,1.6992;.792,-3.1861,-.2563;2.1962,1.2984,.0201;.8587,2.5991,-.5843;1.406,-3.9639,1.17;-1.5477,-.746,1.5883;1.6423,4.0791,-.1293;-2.2853,-1.3592,-.2679;-3.8392,3.1559,-.8335;-2.5275,2.3909,.0223;4.0291,-.7702,.7399;2.8116,-.4628,-.467;-1.0527,-2.8577,.093;.6337,-4.4303,-1.4669;.0197,.0002,1.5659;-1.016,3.2703,-.7482;-2.8044,.5744,-.3425;.8273,-.9271,.2581;-3.8239,-2.1255,-.0519;-1.9102,-1.345,-1.9721;2.2987,-2.2575,-1.0605;1.0766,2.3559,-2.292;.8131,.0351,3.0136;3.6588,-.0683,-1.9465;-.3239,1.5674,.8434;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71237213</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00350115</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">0.00142398</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">0.00350115</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142398</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03176540</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">0.00877558</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="-2.795569"
                                 y3="2.78373"
                                 z3="1.702684"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.794899"
                                 y3="-3.192186"
                                 z3="-0.251715"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.19009"
                                 y3="1.294914"
                                 z3="0.010873"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.863072"
                                 y3="2.603854"
                                 z3="-0.585247"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.395135"
                                 y3="-3.959361"
                                 z3="1.186374"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.5449"
                                 y3="-0.752683"
                                 z3="1.58366"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.648727"
                                 y3="4.073946"
                                 z3="-0.103709"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.289155"
                                 y3="-1.360035"
                                 z3="-0.269652"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.836456"
                                 y3="3.156217"
                                 z3="-0.831077"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.526625"
                                 y3="2.389689"
                                 z3="0.026236"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.036811"
                                 y3="-0.759848"
                                 z3="0.728442"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.809184"
                                 y3="-0.465755"
                                 z3="-0.471828"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051693"
                                 y3="-2.859962"
                                 z3="0.075929"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.645831"
                                 y3="-4.446821"
                                 z3="-1.45266"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.02015"
                                 y3="0.001509"
                                 z3="1.561906"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.014956"
                                 y3="3.271949"
                                 z3="-0.748277"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.815574"
                                 y3="0.571902"
                                 z3="-0.333475"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.83361"
                                 y3="-0.932563"
                                 z3="0.265371"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.825996"
                                 y3="-2.130558"
                                 z3="-0.055483"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.915978"
                                 y3="-1.334451"
                                 z3="-1.974251"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.304926"
                                 y3="-2.265707"
                                 z3="-1.053074"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.089638"
                                 y3="2.387616"
                                 z3="-2.29551"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.807909"
                                 y3="0.050709"
                                 z3="3.01185"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.644562"
                                 y3="-0.075702"
                                 z3="-1.959681"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.332443"
                                 y3="1.559395"
                                 z3="0.827313"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7956,2.7837,1.7027;.7949,-3.1922,-.2517;2.1901,1.2949,.0109;.8631,2.6039,-.5852;1.3951,-3.9594,1.1864;-1.5449,-.7527,1.5837;1.6487,4.0739,-.1037;-2.2892,-1.36,-.2697;-3.8365,3.1562,-.8311;-2.5266,2.3897,.0262;4.0368,-.7598,.7284;2.8092,-.4658,-.4718;-1.0517,-2.86,.0759;.6458,-4.4468,-1.4527;.0202,.0015,1.5619;-1.015,3.2719,-.7483;-2.8156,.5719,-.3335;.8336,-.9326,.2654;-3.826,-2.1306,-.0555;-1.916,-1.3345,-1.9743;2.3049,-2.2657,-1.0531;1.0896,2.3876,-2.2955;.8079,.0507,3.0118;3.6446,-.0757,-1.9597;-.3324,1.5594,.8273;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71252558</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00494241</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">0.00149340</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">0.00494241</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149340</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03087844</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">0.01037447</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="-2.790158"
                                 y3="2.782889"
                                 z3="1.707807"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.797257"
                                 y3="-3.19973"
                                 z3="-0.2450"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.18443"
                                 y3="1.292104"
                                 z3="-0.00184"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.867411"
                                 y3="2.609197"
                                 z3="-0.587101"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.378288"
                                 y3="-3.957267"
                                 z3="1.206115"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.541261"
                                 y3="-0.761731"
                                 z3="1.579111"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.654139"
                                 y3="4.069806"
                                 z3="-0.079865"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.292813"
                                 y3="-1.36062"
                                 z3="-0.275467"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.833391"
                                 y3="3.159086"
                                 z3="-0.823511"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.525151"
                                 y3="2.387125"
                                 z3="0.031362"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.049486"
                                 y3="-0.744148"
                                 z3="0.712246"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.807179"
                                 y3="-0.467951"
                                 z3="-0.477463"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051244"
                                 y3="-2.861932"
                                 z3="0.056475"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.660959"
                                 y3="-4.464846"
                                 z3="-1.436432"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.019549"
                                 y3="0.003232"
                                 z3="1.560919"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.014693"
                                 y3="3.272793"
                                 z3="-0.747712"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.829906"
                                 y3="0.568946"
                                 z3="-0.323087"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.84271"
                                 y3="-0.939466"
                                 z3="0.278548"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.8281"
                                 y3="-2.13626"
                                 z3="-0.068421"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.919208"
                                 y3="-1.320419"
                                 z3="-1.979447"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.312561"
                                 y3="-2.275742"
                                 z3="-1.040493"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.102487"
                                 y3="2.418494"
                                 z3="-2.299322"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.798425"
                                 y3="0.069563"
                                 z3="3.014244"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.623431"
                                 y3="-0.085487"
                                 z3="-1.978141"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.337187"
                                 y3="1.552163"
                                 z3="0.811474"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7902,2.7829,1.7078;.7973,-3.1997,-.245;2.1844,1.2921,-.0018;.8674,2.6092,-.5871;1.3783,-3.9573,1.2061;-1.5413,-.7617,1.5791;1.6541,4.0698,-.0799;-2.2928,-1.3606,-.2755;-3.8334,3.1591,-.8235;-2.5252,2.3871,.0314;4.0495,-.7441,.7122;2.8072,-.468,-.4775;-1.0512,-2.8619,.0565;.661,-4.4648,-1.4364;.0195,.0032,1.5609;-1.0147,3.2728,-.7477;-2.8299,.5689,-.3231;.8427,-.9395,.2785;-3.8281,-2.1363,-.0684;-1.9192,-1.3204,-1.9794;2.3126,-2.2757,-1.0405;1.1025,2.4185,-2.2993;.7984,.0696,3.0142;3.6234,-.0855,-1.9781;-.3372,1.5522,.8115;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71268597</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00582317</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">0.00161616</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">0.00582317</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161616</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04983170</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">0.01496179</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="-2.781367"
                                 y3="2.785939"
                                 z3="1.706336"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.799898"
                                 y3="-3.209893"
                                 z3="-0.235347"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.176574"
                                 y3="1.288666"
                                 z3="-0.012823"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.875046"
                                 y3="2.61902"
                                 z3="-0.586007"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.356158"
                                 y3="-3.95871"
                                 z3="1.230031"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.53573"
                                 y3="-0.776067"
                                 z3="1.577838"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.655849"
                                 y3="4.066846"
                                 z3="-0.03524"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.299384"
                                 y3="-1.364056"
                                 z3="-0.281166"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.823197"
                                 y3="3.15825"
                                 z3="-0.824343"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.51835"
                                 y3="2.381746"
                                 z3="0.031968"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.070648"
                                 y3="-0.72222"
                                 z3="0.681686"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.802681"
                                 y3="-0.469668"
                                 z3="-0.486325"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.051368"
                                 y3="-2.864458"
                                 z3="0.034771"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.677158"
                                 y3="-4.484683"
                                 z3="-1.4179"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.017267"
                                 y3="0.004057"
                                 z3="1.561378"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.010946"
                                 y3="3.272782"
                                 z3="-0.754196"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.844666"
                                 y3="0.562832"
                                 z3="-0.30962"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.853856"
                                 y3="-0.949193"
                                 z3="0.296236"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.832392"
                                 y3="-2.144635"
                                 z3="-0.075899"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.93285"
                                 y3="-1.310163"
                                 z3="-1.985887"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.32248"
                                 y3="-2.289778"
                                 z3="-1.021918"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.132192"
                                 y3="2.468326"
                                 z3="-2.299328"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.789499"
                                 y3="0.092468"
                                 z3="3.016249"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.58378"
                                 y3="-0.090697"
                                 z3="-2.006274"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.347636"
                                 y3="1.543089"
                                 z3="0.790781"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7814,2.7859,1.7063;.7999,-3.2099,-.2353;2.1766,1.2887,-.0128;.875,2.619,-.586;1.3562,-3.9587,1.23;-1.5357,-.7761,1.5778;1.6558,4.0668,-.0352;-2.2994,-1.3641,-.2812;-3.8232,3.1582,-.8243;-2.5183,2.3817,.032;4.0706,-.7222,.6817;2.8027,-.4697,-.4863;-1.0514,-2.8645,.0348;.6772,-4.4847,-1.4179;.0173,.0041,1.5614;-1.0109,3.2728,-.7542;-2.8447,.5628,-.3096;.8539,-.9492,.2962;-3.8324,-2.1446,-.0759;-1.9328,-1.3102,-1.9859;2.3225,-2.2898,-1.0219;1.1322,2.4683,-2.2993;.7895,.0925,3.0162;3.5838,-.0907,-2.0063;-.3476,1.5431,.7908;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71291324</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00604296</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">0.00194690</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">0.00604296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194690</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06483433</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">0.01851491</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="-2.769865"
                                 y3="2.789982"
                                 z3="1.703859"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.803219"
                                 y3="-3.221921"
                                 z3="-0.223007"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.168596"
                                 y3="1.284856"
                                 z3="-0.027902"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.884102"
                                 y3="2.632067"
                                 z3="-0.584254"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.328518"
                                 y3="-3.958999"
                                 z3="1.259765"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.529064"
                                 y3="-0.793151"
                                 z3="1.575948"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.65436"
                                 y3="4.063508"
                                 z3="0.021129"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.308015"
                                 y3="-1.368064"
                                 z3="-0.28886"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.810877"
                                 y3="3.156402"
                                 z3="-0.825635"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.509746"
                                 y3="2.374838"
                                 z3="0.032137"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.095365"
                                 y3="-0.695217"
                                 z3="0.643879"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.797656"
                                 y3="-0.472052"
                                 z3="-0.497517"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.050701"
                                 y3="-2.865488"
                                 z3="0.008011"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.697303"
                                 y3="-4.509761"
                                 z3="-1.393086"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.014614"
                                 y3="0.003968"
                                 z3="1.560992"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.006545"
                                 y3="3.271411"
                                 z3="-0.763589"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.861637"
                                 y3="0.555521"
                                 z3="-0.293488"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.8669"
                                 y3="-0.960771"
                                 z3="0.315004"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.837621"
                                 y3="-2.155144"
                                 z3="-0.083005"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.95313"
                                 y3="-1.298486"
                                 z3="-1.994933"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.335271"
                                 y3="-2.307504"
                                 z3="-0.998467"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.169669"
                                 y3="2.53316"
                                 z3="-2.297117"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.779415"
                                 y3="0.117074"
                                 z3="3.017392"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.536069"
                                 y3="-0.099727"
                                 z3="-2.040022"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.358656"
                                 y3="1.533297"
                                 z3="0.767766"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7699,2.79,1.7039;.8032,-3.2219,-.223;2.1686,1.2849,-.0279;.8841,2.6321,-.5843;1.3285,-3.959,1.2598;-1.5291,-.7932,1.5759;1.6544,4.0635,.0211;-2.308,-1.3681,-.2889;-3.8109,3.1564,-.8256;-2.5097,2.3748,.0321;4.0954,-.6952,.6439;2.7977,-.4721,-.4975;-1.0507,-2.8655,.008;.6973,-4.5098,-1.3931;.0146,.004,1.561;-1.0065,3.2714,-.7636;-2.8616,.5555,-.2935;.8669,-.9608,.315;-3.8376,-2.1551,-.083;-1.9531,-1.2985,-1.9949;2.3353,-2.3075,-.9985;1.1697,2.5332,-2.2971;.7794,.1171,3.0174;3.5361,-.0997,-2.04;-.3587,1.5333,.7678;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71307798</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01041822</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">0.00258506</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">0.01041822</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00258506</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00861988</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">0.00248662</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="-2.766937"
                                 y3="2.789947"
                                 z3="1.705465"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.802588"
                                 y3="-3.222683"
                                 z3="-0.222089"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.166225"
                                 y3="1.284429"
                                 z3="-0.031227"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.882216"
                                 y3="2.635235"
                                 z3="-0.585047"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.325323"
                                 y3="-3.95673"
                                 z3="1.263096"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.52807"
                                 y3="-0.794567"
                                 z3="1.574297"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.647071"
                                 y3="4.068556"
                                 z3="0.023094"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.308009"
                                 y3="-1.36642"
                                 z3="-0.291092"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.812162"
                                 y3="3.155588"
                                 z3="-0.824114"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.510374"
                                 y3="2.374306"
                                 z3="0.033131"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.096157"
                                 y3="-0.696066"
                                 z3="0.642563"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.797982"
                                 y3="-0.473238"
                                 z3="-0.498417"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.052115"
                                 y3="-2.864082"
                                 z3="0.003664"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.699202"
                                 y3="-4.514106"
                                 z3="-1.388583"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.015676"
                                 y3="0.002188"
                                 z3="1.561726"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.008297"
                                 y3="3.268606"
                                 z3="-0.765451"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.86094"
                                 y3="0.555818"
                                 z3="-0.292214"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.868499"
                                 y3="-0.960895"
                                 z3="0.317858"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.837243"
                                 y3="-2.154093"
                                 z3="-0.084978"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.954478"
                                 y3="-1.29593"
                                 z3="-1.997322"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.334438"
                                 y3="-2.310014"
                                 z3="-0.996196"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.17239"
                                 y3="2.540156"
                                 z3="-2.297314"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.779802"
                                 y3="0.116266"
                                 z3="3.019122"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.536293"
                                 y3="-0.102585"
                                 z3="-2.041386"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.350036"
                                 y3="1.530113"
                                 z3="0.766412"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7669,2.7899,1.7055;.8026,-3.2227,-.2221;2.1662,1.2844,-.0312;.8822,2.6352,-.585;1.3253,-3.9567,1.2631;-1.5281,-.7946,1.5743;1.6471,4.0686,.0231;-2.308,-1.3664,-.2911;-3.8122,3.1556,-.8241;-2.5104,2.3743,.0331;4.0962,-.6961,.6426;2.798,-.4732,-.4984;-1.0521,-2.8641,.0037;.6992,-4.5141,-1.3886;.0157,.0022,1.5617;-1.0083,3.2686,-.7655;-2.8609,.5558,-.2922;.8685,-.9609,.3179;-3.8372,-2.1541,-.085;-1.9545,-1.2959,-1.9973;2.3344,-2.31,-.9962;1.1724,2.5402,-2.2973;.7798,.1163,3.0191;3.5363,-.1026,-2.0414;-.35,1.5301,.7664;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71322009</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00873539</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">0.00210233</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">0.00873539</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210233</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02166440</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">0.00709949</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="-2.745273"
                                 y3="2.790421"
                                 z3="1.704527"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.801742"
                                 y3="-3.220666"
                                 z3="-0.225293"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.15902"
                                 y3="1.285397"
                                 z3="-0.023149"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.877569"
                                 y3="2.639581"
                                 z3="-0.587042"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.334512"
                                 y3="-3.937498"
                                 z3="1.26471"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.529232"
                                 y3="-0.798001"
                                 z3="1.572232"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.630125"
                                 y3="4.07813"
                                 z3="0.026468"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.306848"
                                 y3="-1.36508"
                                 z3="-0.292055"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.80508"
                                 y3="3.154786"
                                 z3="-0.818664"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.500384"
                                 y3="2.370081"
                                 z3="0.031193"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.084678"
                                 y3="-0.708776"
                                 z3="0.647779"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.792545"
                                 y3="-0.472223"
                                 z3="-0.496722"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.056881"
                                 y3="-2.865956"
                                 z3="-0.003745"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.701315"
                                 y3="-4.525371"
                                 z3="-1.37751"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.013735"
                                 y3="-0.002852"
                                 z3="1.559879"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.004982"
                                 y3="3.26161"
                                 z3="-0.780502"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.857088"
                                 y3="0.555063"
                                 z3="-0.289339"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.867966"
                                 y3="-0.959874"
                                 z3="0.315662"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.834007"
                                 y3="-2.15432"
                                 z3="-0.073732"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.963569"
                                 y3="-1.295183"
                                 z3="-2.000976"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.325271"
                                 y3="-2.308604"
                                 z3="-1.004377"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.186687"
                                 y3="2.548616"
                                 z3="-2.296254"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.781559"
                                 y3="0.108408"
                                 z3="3.018164"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.534591"
                                 y3="-0.090921"
                                 z3="-2.03506"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.35277"
                                 y3="1.523034"
                                 z3="0.758807"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7453,2.7904,1.7045;.8017,-3.2207,-.2253;2.159,1.2854,-.0231;.8776,2.6396,-.587;1.3345,-3.9375,1.2647;-1.5292,-.798,1.5722;1.6301,4.0781,.0265;-2.3068,-1.3651,-.2921;-3.8051,3.1548,-.8187;-2.5004,2.3701,.0312;4.0847,-.7088,.6478;2.7925,-.4722,-.4967;-1.0569,-2.866,-.0037;.7013,-4.5254,-1.3775;.0137,-.0029,1.5599;-1.005,3.2616,-.7805;-2.8571,.5551,-.2893;.868,-.9599,.3157;-3.834,-2.1543,-.0737;-1.9636,-1.2952,-2.001;2.3253,-2.3086,-1.0044;1.1867,2.5486,-2.2963;.7816,.1084,3.0182;3.5346,-.0909,-2.0351;-.3528,1.523,.7588;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71338244</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00368474</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">0.00139861</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">0.00368474</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139861</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05240595</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">0.01446215</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="-2.730498"
                                 y3="2.793043"
                                 z3="1.70311"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.805908"
                                 y3="-3.228772"
                                 z3="-0.216168"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.156107"
                                 y3="1.28205"
                                 z3="-0.037445"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.88062"
                                 y3="2.649718"
                                 z3="-0.585326"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.322781"
                                 y3="-3.920683"
                                 z3="1.291418"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.527722"
                                 y3="-0.808151"
                                 z3="1.565008"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.620733"
                                 y3="4.076354"
                                 z3="0.069786"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.311648"
                                 y3="-1.364803"
                                 z3="-0.30098"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.796543"
                                 y3="3.158852"
                                 z3="-0.815976"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.494185"
                                 y3="2.365656"
                                 z3="0.030473"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.097581"
                                 y3="-0.698632"
                                 z3="0.62296"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.789936"
                                 y3="-0.475565"
                                 z3="-0.506718"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.054857"
                                 y3="-2.864312"
                                 z3="-0.031293"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.720572"
                                 y3="-4.554988"
                                 z3="-1.345104"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.011317"
                                 y3="-0.007006"
                                 z3="1.559007"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.002143"
                                 y3="3.25594"
                                 z3="-0.792215"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.873132"
                                 y3="0.551617"
                                 z3="-0.277628"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.880007"
                                 y3="-0.968149"
                                 z3="0.326917"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.833019"
                                 y3="-2.162885"
                                 z3="-0.07303"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.982431"
                                 y3="-1.279964"
                                 z3="-2.012011"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.328986"
                                 y3="-2.320715"
                                 z3="-0.99678"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.210534"
                                 y3="2.601022"
                                 z3="-2.292544"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.767932"
                                 y3="0.116347"
                                 z3="3.023056"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.505077"
                                 y3="-0.101444"
                                 z3="-2.059455"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.356712"
                                 y3="1.515271"
                                 z3="0.745938"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7305,2.793,1.7031;.8059,-3.2288,-.2162;2.1561,1.282,-.0374;.8806,2.6497,-.5853;1.3228,-3.9207,1.2914;-1.5277,-.8082,1.565;1.6207,4.0764,.0698;-2.3116,-1.3648,-.301;-3.7965,3.1589,-.816;-2.4942,2.3657,.0305;4.0976,-.6986,.623;2.7899,-.4756,-.5067;-1.0549,-2.8643,-.0313;.7206,-4.555,-1.3451;.0113,-.007,1.559;-1.0021,3.2559,-.7922;-2.8731,.5516,-.2776;.88,-.9681,.3269;-3.833,-2.1629,-.073;-1.9824,-1.28,-2.012;2.329,-2.3207,-.9968;1.2105,2.601,-2.2925;.7679,.1163,3.0231;3.5051,-.1014,-2.0595;-.3567,1.5153,.7459;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">68</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71357644</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00440310</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">0.00145257</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">0.00440310</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145257</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05872057</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">0.02090959</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="-2.704655"
                                 y3="2.80231"
                                 z3="1.707829"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.811902"
                                 y3="-3.243694"
                                 z3="-0.20404"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.152404"
                                 y3="1.277167"
                                 z3="-0.057001"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.882341"
                                 y3="2.658327"
                                 z3="-0.58632"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.305118"
                                 y3="-3.889923"
                                 z3="1.331899"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.524987"
                                 y3="-0.829278"
                                 z3="1.556251"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.604425"
                                 y3="4.069582"
                                 z3="0.119725"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.314178"
                                 y3="-1.361096"
                                 z3="-0.315158"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.786863"
                                 y3="3.16662"
                                 z3="-0.803074"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.485663"
                                 y3="2.362536"
                                 z3="0.036262"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.114736"
                                 y3="-0.68469"
                                 z3="0.586186"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.785243"
                                 y3="-0.479426"
                                 z3="-0.521636"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.049302"
                                 y3="-2.863491"
                                 z3="-0.078001"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.752544"
                                 y3="-4.605263"
                                 z3="-1.29166"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.006101"
                                 y3="-0.013854"
                                 z3="1.558702"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.000166"
                                 y3="3.245642"
                                 z3="-0.809772"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.895497"
                                 y3="0.550505"
                                 z3="-0.253189"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.897184"
                                 y3="-0.982434"
                                 z3="0.346225"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.828847"
                                 y3="-2.171734"
                                 z3="-0.088482"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.994689"
                                 y3="-1.243438"
                                 z3="-2.025802"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.329627"
                                 y3="-2.335562"
                                 z3="-0.991011"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.23951"
                                 y3="2.659743"
                                 z3="-2.288987"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.741304"
                                 y3="0.132727"
                                 z3="3.031626"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.465885"
                                 y3="-0.112752"
                                 z3="-2.091607"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.368277"
                                 y3="1.501275"
                                 z3="0.726034"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.7047,2.8023,1.7078;.8119,-3.2437,-.204;2.1524,1.2772,-.057;.8823,2.6583,-.5863;1.3051,-3.8899,1.3319;-1.525,-.8293,1.5563;1.6044,4.0696,.1197;-2.3142,-1.3611,-.3152;-3.7869,3.1666,-.8031;-2.4857,2.3625,.0363;4.1147,-.6847,.5862;2.7852,-.4794,-.5216;-1.0493,-2.8635,-.078;.7525,-4.6053,-1.2917;.0061,-.0139,1.5587;-1.0002,3.2456,-.8098;-2.8955,.5505,-.2532;.8972,-.9824,.3462;-3.8288,-2.1717,-.0885;-1.9947,-1.2434,-2.0258;2.3296,-2.3356,-.991;1.2395,2.6597,-2.289;.7413,.1327,3.0316;3.4659,-.1128,-2.0916;-.3683,1.5013,.726;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">69</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71388037</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00743324</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">0.00193915</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">0.00743324</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193915</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03701017</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">0.01114004</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="-2.69417"
                                 y3="2.807104"
                                 z3="1.707329"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.81586"
                                 y3="-3.250288"
                                 z3="-0.197938"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.150058"
                                 y3="1.274508"
                                 z3="-0.068792"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.883288"
                                 y3="2.665427"
                                 z3="-0.584789"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.29529"
                                 y3="-3.876073"
                                 z3="1.350932"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.522548"
                                 y3="-0.840502"
                                 z3="1.551568"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.594711"
                                 y3="4.066345"
                                 z3="0.151474"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.316352"
                                 y3="-1.35949"
                                 z3="-0.322535"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.781851"
                                 y3="3.171619"
                                 z3="-0.800615"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.482699"
                                 y3="2.361059"
                                 z3="0.036684"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.124528"
                                 y3="-0.67758"
                                 z3="0.566594"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.783535"
                                 y3="-0.482804"
                                 z3="-0.529626"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.045301"
                                 y3="-2.861229"
                                 z3="-0.101043"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.768665"
                                 y3="-4.628495"
                                 z3="-1.264879"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.003997"
                                 y3="-0.017752"
                                 z3="1.558598"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.999571"
                                 y3="3.239649"
                                 z3="-0.818634"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.907732"
                                 y3="0.548813"
                                 z3="-0.241571"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.905852"
                                 y3="-0.987912"
                                 z3="0.356681"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.82685"
                                 y3="-2.176088"
                                 z3="-0.090874"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.006023"
                                 y3="-1.228252"
                                 z3="-2.033719"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.332365"
                                 y3="-2.34514"
                                 z3="-0.986111"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.255301"
                                 y3="2.696753"
                                 z3="-2.284164"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.730399"
                                 y3="0.141751"
                                 z3="3.034554"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.445082"
                                 y3="-0.124966"
                                 z3="-2.109739"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.370634"
                                 y3="1.493344"
                                 z3="0.715618"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6942,2.8071,1.7073;.8159,-3.2503,-.1979;2.1501,1.2745,-.0688;.8833,2.6654,-.5848;1.2953,-3.8761,1.3509;-1.5225,-.8405,1.5516;1.5947,4.0663,.1515;-2.3164,-1.3595,-.3225;-3.7819,3.1716,-.8006;-2.4827,2.3611,.0367;4.1245,-.6776,.5666;2.7835,-.4828,-.5296;-1.0453,-2.8612,-.101;.7687,-4.6285,-1.2649;.004,-.0178,1.5586;-.9996,3.2396,-.8186;-2.9077,.5488,-.2416;.9059,-.9879,.3567;-3.8268,-2.1761,-.0909;-2.006,-1.2283,-2.0337;2.3324,-2.3451,-.9861;1.2553,2.6968,-2.2842;.7304,.1418,3.0346;3.4451,-.125,-2.1097;-.3706,1.4933,.7156;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">70</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71402342</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00722320</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">0.00213423</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">0.00722320</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00213423</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03234050</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">0.00964368</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="-2.690539"
                                 y3="2.811334"
                                 z3="1.714743"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.816635"
                                 y3="-3.257901"
                                 z3="-0.192872"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.150467"
                                 y3="1.271787"
                                 z3="-0.076781"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.881144"
                                 y3="2.660363"
                                 z3="-0.587951"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.289902"
                                 y3="-3.861888"
                                 z3="1.366818"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.521645"
                                 y3="-0.846651"
                                 z3="1.54613"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.588536"
                                 y3="4.063582"
                                 z3="0.148232"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.309967"
                                 y3="-1.352303"
                                 z3="-0.328895"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.786781"
                                 y3="3.176037"
                                 z3="-0.790265"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.487146"
                                 y3="2.362617"
                                 z3="0.043575"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.131558"
                                 y3="-0.676149"
                                 z3="0.551458"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.78333"
                                 y3="-0.484922"
                                 z3="-0.536283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.042154"
                                 y3="-2.860708"
                                 z3="-0.120435"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.777226"
                                 y3="-4.649645"
                                 z3="-1.242399"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.004954"
                                 y3="-0.020785"
                                 z3="1.563787"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.002621"
                                 y3="3.233616"
                                 z3="-0.817272"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.917884"
                                 y3="0.552133"
                                 z3="-0.229468"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.917841"
                                 y3="-0.994291"
                                 z3="0.373218"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.820717"
                                 y3="-2.174391"
                                 z3="-0.118813"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.986086"
                                 y3="-1.195912"
                                 z3="-2.035196"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.325447"
                                 y3="-2.347955"
                                 z3="-0.990561"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.249758"
                                 y3="2.696116"
                                 z3="-2.287875"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.712526"
                                 y3="0.14765"
                                 z3="3.047886"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.436886"
                                 y3="-0.127493"
                                 z3="-2.120043"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.365472"
                                 y3="1.48556"
                                 z3="0.714259"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6905,2.8113,1.7147;.8166,-3.2579,-.1929;2.1505,1.2718,-.0768;.8811,2.6604,-.588;1.2899,-3.8619,1.3668;-1.5216,-.8467,1.5461;1.5885,4.0636,.1482;-2.31,-1.3523,-.3289;-3.7868,3.176,-.7903;-2.4871,2.3626,.0436;4.1316,-.6761,.5515;2.7833,-.4849,-.5363;-1.0422,-2.8607,-.1204;.7772,-4.6496,-1.2424;.005,-.0208,1.5638;-1.0026,3.2336,-.8173;-2.9179,.5521,-.2295;.9178,-.9943,.3732;-3.8207,-2.1744,-.1188;-1.9861,-1.1959,-2.0352;2.3254,-2.348,-.9906;1.2498,2.6961,-2.2879;.7125,.1477,3.0479;3.4369,-.1275,-2.12;-.3655,1.4856,.7143;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">71</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71415984</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00562362</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">0.00199394</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">0.00562362</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00199394</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16935365</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">0.05247628</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="-2.646375"
                                 y3="2.847524"
                                 z3="1.749436"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.822104"
                                 y3="-3.305726"
                                 z3="-0.159389"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.138943"
                                 y3="1.257945"
                                 z3="-0.107088"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.874267"
                                 y3="2.643504"
                                 z3="-0.606482"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.245638"
                                 y3="-3.792854"
                                 z3="1.45585"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.511344"
                                 y3="-0.905371"
                                 z3="1.53175"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.564921"
                                 y3="4.038075"
                                 z3="0.16232"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.281788"
                                 y3="-1.326127"
                                 z3="-0.35915"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.788256"
                                 y3="3.175274"
                                 z3="-0.73897"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.479135"
                                 y3="2.365331"
                                 z3="0.082867"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.171471"
                                 y3="-0.648324"
                                 z3="0.45385"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.769068"
                                 y3="-0.489396"
                                 z3="-0.567503"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.022362"
                                 y3="-2.870067"
                                 z3="-0.225365"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.822652"
                                 y3="-4.763579"
                                 z3="-1.115272"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.002362"
                                 y3="-0.033494"
                                 z3="1.578661"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.007407"
                                 y3="3.218306"
                                 z3="-0.826169"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.948686"
                                 y3="0.559688"
                                 z3="-0.142501"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.968186"
                                 y3="-1.040062"
                                 z3="0.44812"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.790046"
                                 y3="-2.175508"
                                 z3="-0.276254"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.892187"
                                 y3="-1.026558"
                                 z3="-2.030734"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.297678"
                                 y3="-2.366567"
                                 z3="-0.997997"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.255069"
                                 y3="2.724578"
                                 z3="-2.301601"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.620134"
                                 y3="0.20055"
                                 z3="3.091082"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.343802"
                                 y3="-0.119254"
                                 z3="-2.178936"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.388786"
                                 y3="1.441914"
                                 z3="0.674476"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6464,2.8475,1.7494;.8221,-3.3057,-.1594;2.1389,1.2579,-.1071;.8743,2.6435,-.6065;1.2456,-3.7929,1.4559;-1.5113,-.9054,1.5317;1.5649,4.0381,.1623;-2.2818,-1.3261,-.3592;-3.7883,3.1753,-.739;-2.4791,2.3653,.0829;4.1715,-.6483,.4538;2.7691,-.4894,-.5675;-1.0224,-2.8701,-.2254;.8227,-4.7636,-1.1153;-.0024,-.0335,1.5787;-1.0074,3.2183,-.8262;-2.9487,.5597,-.1425;.9682,-1.0401,.4481;-3.79,-2.1755,-.2763;-1.8922,-1.0266,-2.0307;2.2977,-2.3666,-.998;1.2551,2.7246,-2.3016;.6201,.2006,3.0911;3.3438,-.1193,-2.1789;-.3888,1.4419,.6745;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">72</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71352271</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02134966</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">0.00459857</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">0.02134966</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459857</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03295163</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">0.00916862</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="-2.669492"
                                 y3="2.844263"
                                 z3="1.741274"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.825389"
                                 y3="-3.297338"
                                 z3="-0.161974"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.139567"
                                 y3="1.255745"
                                 z3="-0.108451"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.872965"
                                 y3="2.647887"
                                 z3="-0.600483"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.248432"
                                 y3="-3.803008"
                                 z3="1.447435"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.506715"
                                 y3="-0.901158"
                                 z3="1.531016"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.562413"
                                 y3="4.041965"
                                 z3="0.170292"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.279043"
                                 y3="-1.320248"
                                 z3="-0.358139"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.800269"
                                 y3="3.178263"
                                 z3="-0.753901"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.496396"
                                 y3="2.365876"
                                 z3="0.074434"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.172137"
                                 y3="-0.662206"
                                 z3="0.454185"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.771306"
                                 y3="-0.499566"
                                 z3="-0.569325"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.015844"
                                 y3="-2.849275"
                                 z3="-0.225714"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.82066"
                                 y3="-4.749735"
                                 z3="-1.126717"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.003628"
                                 y3="-0.033743"
                                 z3="1.585274"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.013483"
                                 y3="3.212564"
                                 z3="-0.819485"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.957504"
                                 y3="0.556932"
                                 z3="-0.150184"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.970324"
                                 y3="-1.021031"
                                 z3="0.462533"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.786787"
                                 y3="-2.169289"
                                 z3="-0.259506"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.894387"
                                 y3="-1.033975"
                                 z3="-2.033451"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.29858"
                                 y3="-2.37379"
                                 z3="-0.99837"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.251662"
                                 y3="2.733408"
                                 z3="-2.296058"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.635831"
                                 y3="0.202084"
                                 z3="3.094381"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.351553"
                                 y3="-0.152206"
                                 z3="-2.183805"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.369327"
                                 y3="1.437379"
                                 z3="0.67974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6695,2.8443,1.7413;.8254,-3.2973,-.162;2.1396,1.2557,-.1085;.873,2.6479,-.6005;1.2484,-3.803,1.4474;-1.5067,-.9012,1.531;1.5624,4.042,.1703;-2.279,-1.3202,-.3581;-3.8003,3.1783,-.7539;-2.4964,2.3659,.0744;4.1721,-.6622,.4542;2.7713,-.4996,-.5693;-1.0158,-2.8493,-.2257;.8207,-4.7497,-1.1267;.0036,-.0337,1.5853;-1.0135,3.2126,-.8195;-2.9575,.5569,-.1502;.9703,-1.021,.4625;-3.7868,-2.1693,-.2595;-1.8944,-1.034,-2.0335;2.2986,-2.3738,-.9984;1.2517,2.7334,-2.2961;.6358,.2021,3.0944;3.3516,-.1522,-2.1838;-.3693,1.4374,.6797;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">73</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71429109</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00654617</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">0.00218421</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">0.00654617</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00218421</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04501201</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">0.01312652</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="-2.681179"
                                 y3="2.837795"
                                 z3="1.742832"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.821076"
                                 y3="-3.287752"
                                 z3="-0.168385"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.141026"
                                 y3="1.260225"
                                 z3="-0.092299"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.870716"
                                 y3="2.643522"
                                 z3="-0.600192"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.261777"
                                 y3="-3.82394"
                                 z3="1.426116"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.510344"
                                 y3="-0.88717"
                                 z3="1.534235"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.57423"
                                 y3="4.049447"
                                 z3="0.13526"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.277304"
                                 y3="-1.322157"
                                 z3="-0.350331"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.807682"
                                 y3="3.173825"
                                 z3="-0.755235"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.500934"
                                 y3="2.368544"
                                 z3="0.074325"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.162357"
                                 y3="-0.672513"
                                 z3="0.477159"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.772695"
                                 y3="-0.496476"
                                 z3="-0.559026"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.024515"
                                 y3="-2.851868"
                                 z3="-0.198644"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.806502"
                                 y3="-4.721532"
                                 z3="-1.160352"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.004179"
                                 y3="-0.02836"
                                 z3="1.584124"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.014108"
                                 y3="3.219658"
                                 z3="-0.808235"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.94715"
                                 y3="0.558619"
                                 z3="-0.166147"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.961127"
                                 y3="-1.008745"
                                 z3="0.452778"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.78995"
                                 y3="-2.163144"
                                 z3="-0.255428"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.881237"
                                 y3="-1.058043"
                                 z3="-2.026841"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.297348"
                                 y3="-2.364284"
                                 z3="-1.00254"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.233868"
                                 y3="2.688396"
                                 z3="-2.300643"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.650762"
                                 y3="0.194458"
                                 z3="3.088886"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.371805"
                                 y3="-0.142968"
                                 z3="-2.165146"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.359865"
                                 y3="1.444263"
                                 z3="0.68873"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6812,2.8378,1.7428;.8211,-3.2878,-.1684;2.141,1.2602,-.0923;.8707,2.6435,-.6002;1.2618,-3.8239,1.4261;-1.5103,-.8872,1.5342;1.5742,4.0494,.1353;-2.2773,-1.3222,-.3503;-3.8077,3.1738,-.7552;-2.5009,2.3685,.0743;4.1624,-.6725,.4772;2.7727,-.4965,-.559;-1.0245,-2.8519,-.1986;.8065,-4.7215,-1.1604;.0042,-.0284,1.5841;-1.0141,3.2197,-.8082;-2.9472,.5586,-.1661;.9611,-1.0087,.4528;-3.79,-2.1631,-.2554;-1.8812,-1.058,-2.0268;2.2973,-2.3643,-1.0025;1.2339,2.6884,-2.3006;.6508,.1945,3.0889;3.3718,-.143,-2.1651;-.3599,1.4443,.6887;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">74</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71440599</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00664345</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">0.00180582</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">0.00664345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180582</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01714837</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">0.00532361</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="-2.672231"
                                 y3="2.837759"
                                 z3="1.746177"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.821585"
                                 y3="-3.288773"
                                 z3="-0.165791"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.143325"
                                 y3="1.261149"
                                 z3="-0.094664"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.868828"
                                 y3="2.64088"
                                 z3="-0.602477"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.258699"
                                 y3="-3.814436"
                                 z3="1.433154"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.511254"
                                 y3="-0.890045"
                                 z3="1.531086"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.575114"
                                 y3="4.045462"
                                 z3="0.132214"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.275289"
                                 y3="-1.318843"
                                 z3="-0.353398"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.807732"
                                 y3="3.175447"
                                 z3="-0.74894"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.499616"
                                 y3="2.368538"
                                 z3="0.077174"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.163912"
                                 y3="-0.669778"
                                 z3="0.471127"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.770038"
                                 y3="-0.495543"
                                 z3="-0.559788"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.023651"
                                 y3="-2.853498"
                                 z3="-0.206036"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.809969"
                                 y3="-4.729453"
                                 z3="-1.147281"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.002213"
                                 y3="-0.030405"
                                 z3="1.583477"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.014591"
                                 y3="3.217425"
                                 z3="-0.809303"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.952274"
                                 y3="0.560534"
                                 z3="-0.155494"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.966635"
                                 y3="-1.012727"
                                 z3="0.455981"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.786678"
                                 y3="-2.16358"
                                 z3="-0.272576"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.867113"
                                 y3="-1.04154"
                                 z3="-2.024679"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.298082"
                                 y3="-2.36549"
                                 z3="-1.001667"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.229518"
                                 y3="2.682598"
                                 z3="-2.303666"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.641119"
                                 y3="0.190497"
                                 z3="3.091328"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.35948"
                                 y3="-0.138928"
                                 z3="-2.16875"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.362888"
                                 y3="1.442548"
                                 z3="0.68779"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6722,2.8378,1.7462;.8216,-3.2888,-.1658;2.1433,1.2611,-.0947;.8688,2.6409,-.6025;1.2587,-3.8144,1.4332;-1.5113,-.89,1.5311;1.5751,4.0455,.1322;-2.2753,-1.3188,-.3534;-3.8077,3.1754,-.7489;-2.4996,2.3685,.0772;4.1639,-.6698,.4711;2.77,-.4955,-.5598;-1.0237,-2.8535,-.206;.81,-4.7295,-1.1473;.0022,-.0304,1.5835;-1.0146,3.2174,-.8093;-2.9523,.5605,-.1555;.9666,-1.0127,.456;-3.7867,-2.1636,-.2726;-1.8671,-1.0415,-2.0247;2.2981,-2.3655,-1.0017;1.2295,2.6826,-2.3037;.6411,.1905,3.0913;3.3595,-.1389,-2.1688;-.3629,1.4425,.6878;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">75</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71439011</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00525257</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">0.00167189</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">0.00525257</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00167189</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03619775</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">0.01224277</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="-2.659295"
                                 y3="2.844014"
                                 z3="1.748563"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.824189"
                                 y3="-3.296279"
                                 z3="-0.157521"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.142914"
                                 y3="1.259066"
                                 z3="-0.105107"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.867946"
                                 y3="2.639967"
                                 z3="-0.604147"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.245941"
                                 y3="-3.796074"
                                 z3="1.453979"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.509094"
                                 y3="-0.903064"
                                 z3="1.526148"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.569508"
                                 y3="4.037137"
                                 z3="0.148331"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.272314"
                                 y3="-1.313188"
                                 z3="-0.360297"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.804353"
                                 y3="3.176866"
                                 z3="-0.743624"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.496704"
                                 y3="2.367138"
                                 z3="0.080995"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.174683"
                                 y3="-0.659867"
                                 z3="0.445464"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.765848"
                                 y3="-0.496994"
                                 z3="-0.56695"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.017662"
                                 y3="-2.853105"
                                 z3="-0.229381"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.820171"
                                 y3="-4.752766"
                                 z3="-1.114967"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.000206"
                                 y3="-0.035458"
                                 z3="1.58414"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.014694"
                                 y3="3.210343"
                                 z3="-0.814345"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.96487"
                                 y3="0.560794"
                                 z3="-0.132326"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.979745"
                                 y3="-1.022598"
                                 z3="0.469821"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.780587"
                                 y3="-2.16522"
                                 z3="-0.301522"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.852518"
                                 y3="-1.005342"
                                 z3="-2.022959"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.299606"
                                 y3="-2.373449"
                                 z3="-0.996593"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.234631"
                                 y3="2.699966"
                                 z3="-2.303682"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.622447"
                                 y3="0.194728"
                                 z3="3.096917"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.328491"
                                 y3="-0.140054"
                                 z3="-2.185403"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.369035"
                                 y3="1.43324"
                                 z3="0.679465"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6593,2.844,1.7486;.8242,-3.2963,-.1575;2.1429,1.2591,-.1051;.8679,2.64,-.6041;1.2459,-3.7961,1.454;-1.5091,-.9031,1.5261;1.5695,4.0371,.1483;-2.2723,-1.3132,-.3603;-3.8044,3.1769,-.7436;-2.4967,2.3671,.081;4.1747,-.6599,.4455;2.7658,-.497,-.5669;-1.0177,-2.8531,-.2294;.8202,-4.7528,-1.115;.0002,-.0355,1.5841;-1.0147,3.2103,-.8143;-2.9649,.5608,-.1323;.9797,-1.0226,.4698;-3.7806,-2.1652,-.3015;-1.8525,-1.0053,-2.023;2.2996,-2.3734,-.9966;1.2346,2.7,-2.3037;.6224,.1947,3.0969;3.3285,-.1401,-2.1854;-.369,1.4332,.6795;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">76</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71429893</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00717134</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">0.00201884</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">0.00717134</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201884</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04034593</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">0.01236924</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="-2.651007"
                                 y3="2.854813"
                                 z3="1.745328"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826385"
                                 y3="-3.302034"
                                 z3="-0.14772"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.143808"
                                 y3="1.257212"
                                 z3="-0.110382"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.869228"
                                 y3="2.640668"
                                 z3="-0.601254"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.232089"
                                 y3="-3.785503"
                                 z3="1.47317"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.506135"
                                 y3="-0.915402"
                                 z3="1.522814"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.560985"
                                 y3="4.029654"
                                 z3="0.174509"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.270727"
                                 y3="-1.309333"
                                 z3="-0.36493"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.803102"
                                 y3="3.173003"
                                 z3="-0.746237"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.495361"
                                 y3="2.365707"
                                 z3="0.080963"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.190423"
                                 y3="-0.6504"
                                 z3="0.410728"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.761216"
                                 y3="-0.499326"
                                 z3="-0.574959"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.011366"
                                 y3="-2.850462"
                                 z3="-0.247521"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.829187"
                                 y3="-4.768734"
                                 z3="-1.089016"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.001638"
                                 y3="-0.039893"
                                 z3="1.584675"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.014153"
                                 y3="3.201449"
                                 z3="-0.822789"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.974337"
                                 y3="0.55895"
                                 z3="-0.110767"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.992394"
                                 y3="-1.028269"
                                 z3="0.485541"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.776915"
                                 y3="-2.166073"
                                 z3="-0.325109"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.8410"
                                 y3="-0.975846"
                                 z3="-2.019803"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.302748"
                                 y3="-2.382193"
                                 z3="-0.988211"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.249732"
                                 y3="2.724937"
                                 z3="-2.297047"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.609133"
                                 y3="0.200382"
                                 z3="3.099553"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.288145"
                                 y3="-0.146243"
                                 z3="-2.206219"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.374529"
                                 y3="1.422739"
                                 z3="0.669686"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.651,2.8548,1.7453;.8264,-3.302,-.1477;2.1438,1.2572,-.1104;.8692,2.6407,-.6013;1.2321,-3.7855,1.4732;-1.5061,-.9154,1.5228;1.561,4.0297,.1745;-2.2707,-1.3093,-.3649;-3.8031,3.173,-.7462;-2.4954,2.3657,.081;4.1904,-.6504,.4107;2.7612,-.4993,-.575;-1.0114,-2.8505,-.2475;.8292,-4.7687,-1.089;-.0016,-.0399,1.5847;-1.0142,3.2014,-.8228;-2.9743,.5589,-.1108;.9924,-1.0283,.4855;-3.7769,-2.1661,-.3251;-1.841,-.9758,-2.0198;2.3027,-2.3822,-.9882;1.2497,2.7249,-2.297;.6091,.2004,3.0996;3.2881,-.1462,-2.2062;-.3745,1.4227,.6697;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">77</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71422505</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00790055</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">0.00213080</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">0.00790055</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00213080</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04414747</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">0.01152761</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="-2.644152"
                                 y3="2.867867"
                                 z3="1.744773"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.825614"
                                 y3="-3.304387"
                                 z3="-0.138221"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.144485"
                                 y3="1.258272"
                                 z3="-0.102931"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.866364"
                                 y3="2.636216"
                                 z3="-0.596672"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.219481"
                                 y3="-3.790931"
                                 z3="1.484922"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.503087"
                                 y3="-0.925801"
                                 z3="1.52409"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.558879"
                                 y3="4.025342"
                                 z3="0.177841"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.264535"
                                 y3="-1.304246"
                                 z3="-0.367541"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.807252"
                                 y3="3.16739"
                                 z3="-0.744598"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.495458"
                                 y3="2.367553"
                                 z3="0.08317"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.205918"
                                 y3="-0.645744"
                                 z3="0.377925"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.755545"
                                 y3="-0.498961"
                                 z3="-0.577449"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.007815"
                                 y3="-2.849757"
                                 z3="-0.251913"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.838317"
                                 y3="-4.770246"
                                 z3="-1.080229"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.003912"
                                 y3="-0.040857"
                                 z3="1.585318"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.017723"
                                 y3="3.198684"
                                 z3="-0.827641"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.977439"
                                 y3="0.558351"
                                 z3="-0.092453"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.999379"
                                 y3="-1.030854"
                                 z3="0.500205"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.770784"
                                 y3="-2.161875"
                                 z3="-0.36504"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.805838"
                                 y3="-0.946288"
                                 z3="-2.008831"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.30397"
                                 y3="-2.384891"
                                 z3="-0.975865"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.25152"
                                 y3="2.714218"
                                 z3="-2.291774"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.602003"
                                 y3="0.206493"
                                 z3="3.099166"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.243997"
                                 y3="-0.149173"
                                 z3="-2.221065"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.382275"
                                 y3="1.413424"
                                 z3="0.659812"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6442,2.8679,1.7448;.8256,-3.3044,-.1382;2.1445,1.2583,-.1029;.8664,2.6362,-.5967;1.2195,-3.7909,1.4849;-1.5031,-.9258,1.5241;1.5589,4.0253,.1778;-2.2645,-1.3042,-.3675;-3.8073,3.1674,-.7446;-2.4955,2.3676,.0832;4.2059,-.6457,.3779;2.7555,-.499,-.5774;-1.0078,-2.8498,-.2519;.8383,-4.7702,-1.0802;-.0039,-.0409,1.5853;-1.0177,3.1987,-.8276;-2.9774,.5584,-.0925;.9994,-1.0309,.5002;-3.7708,-2.1619,-.365;-1.8058,-.9463,-2.0088;2.304,-2.3849,-.9759;1.2515,2.7142,-2.2918;.602,.2065,3.0992;3.244,-.1492,-2.2211;-.3823,1.4134,.6598;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">78</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71427984</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00805965</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">0.00196511</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">0.00805965</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196511</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04072178</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">0.01265634</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="-2.635927"
                                 y3="2.879366"
                                 z3="1.744531"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826983"
                                 y3="-3.310653"
                                 z3="-0.128083"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.142772"
                                 y3="1.256039"
                                 z3="-0.107609"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.865176"
                                 y3="2.634554"
                                 z3="-0.594756"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.203285"
                                 y3="-3.782745"
                                 z3="1.503807"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499014"
                                 y3="-0.939529"
                                 z3="1.521527"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.553103"
                                 y3="4.018186"
                                 z3="0.1933"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.259154"
                                 y3="-1.298175"
                                 z3="-0.373457"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.806188"
                                 y3="3.164042"
                                 z3="-0.743228"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.493867"
                                 y3="2.36678"
                                 z3="0.086145"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.220593"
                                 y3="-0.636036"
                                 z3="0.342947"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.750804"
                                 y3="-0.500725"
                                 z3="-0.584178"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.001607"
                                 y3="-2.8482"
                                 z3="-0.269374"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.847151"
                                 y3="-4.7858"
                                 z3="-1.055241"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.004875"
                                 y3="-0.044398"
                                 z3="1.586403"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.019469"
                                 y3="3.192236"
                                 z3="-0.832218"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.985158"
                                 y3="0.556808"
                                 z3="-0.068107"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.010983"
                                 y3="-1.039314"
                                 z3="0.516261"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.762921"
                                 y3="-2.159902"
                                 z3="-0.401372"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.783105"
                                 y3="-0.909673"
                                 z3="-2.002264"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.306547"
                                 y3="-2.393092"
                                 z3="-0.965349"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.256684"
                                 y3="2.72618"
                                 z3="-2.287704"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.588441"
                                 y3="0.21482"
                                 z3="3.102448"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.203276"
                                 y3="-0.152979"
                                 z3="-2.238338"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.389312"
                                 y3="1.402007"
                                 z3="0.648908"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6359,2.8794,1.7445;.827,-3.3107,-.1281;2.1428,1.256,-.1076;.8652,2.6346,-.5948;1.2033,-3.7827,1.5038;-1.499,-.9395,1.5215;1.5531,4.0182,.1933;-2.2592,-1.2982,-.3735;-3.8062,3.164,-.7432;-2.4939,2.3668,.0861;4.2206,-.636,.3429;2.7508,-.5007,-.5842;-1.0016,-2.8482,-.2694;.8472,-4.7858,-1.0552;-.0049,-.0444,1.5864;-1.0195,3.1922,-.8322;-2.9852,.5568,-.0681;1.011,-1.0393,.5163;-3.7629,-2.1599,-.4014;-1.7831,-.9097,-2.0023;2.3065,-2.3931,-.9653;1.2567,2.7262,-2.2877;.5884,.2148,3.1024;3.2033,-.153,-2.2383;-.3893,1.402,.6489;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">79</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71418322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01005538</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">0.00240240</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">0.01005538</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00240240</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01917848</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">0.00775552</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="-2.648723"
                                 y3="2.883349"
                                 z3="1.74413"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826315"
                                 y3="-3.307559"
                                 z3="-0.127898"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.144671"
                                 y3="1.256423"
                                 z3="-0.102069"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.860626"
                                 y3="2.630858"
                                 z3="-0.590991"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.200467"
                                 y3="-3.795117"
                                 z3="1.499898"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.493745"
                                 y3="-0.939862"
                                 z3="1.52281"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.551099"
                                 y3="4.023247"
                                 z3="0.179736"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.251926"
                                 y3="-1.290743"
                                 z3="-0.373263"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.817821"
                                 y3="3.16829"
                                 z3="-0.743764"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.507311"
                                 y3="2.369212"
                                 z3="0.085653"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.223195"
                                 y3="-0.645974"
                                 z3="0.342516"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.75266"
                                 y3="-0.507024"
                                 z3="-0.582473"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.996335"
                                 y3="-2.830971"
                                 z3="-0.264898"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.847219"
                                 y3="-4.776405"
                                 z3="-1.065992"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.000959"
                                 y3="-0.04548"
                                 z3="1.590198"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.028693"
                                 y3="3.187577"
                                 z3="-0.824153"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.996739"
                                 y3="0.554616"
                                 z3="-0.071503"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.013365"
                                 y3="-1.025354"
                                 z3="0.521904"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.757554"
                                 y3="-2.149018"
                                 z3="-0.413225"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.765617"
                                 y3="-0.899461"
                                 z3="-1.998013"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.307832"
                                 y3="-2.397256"
                                 z3="-0.960548"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.240242"
                                 y3="2.707002"
                                 z3="-2.286768"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.602234"
                                 y3="0.216057"
                                 z3="3.102846"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.209092"
                                 y3="-0.169865"
                                 z3="-2.237565"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.380313"
                                 y3="1.393258"
                                 z3="0.648432"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6487,2.8833,1.7441;.8263,-3.3076,-.1279;2.1447,1.2564,-.1021;.8606,2.6309,-.591;1.2005,-3.7951,1.4999;-1.4937,-.9399,1.5228;1.5511,4.0232,.1797;-2.2519,-1.2907,-.3733;-3.8178,3.1683,-.7438;-2.5073,2.3692,.0857;4.2232,-.646,.3425;2.7527,-.507,-.5825;-.9963,-2.831,-.2649;.8472,-4.7764,-1.066;.001,-.0455,1.5902;-1.0287,3.1876,-.8242;-2.9967,.5546,-.0715;1.0134,-1.0254,.5219;-3.7576,-2.149,-.4132;-1.7656,-.8995,-1.998;2.3078,-2.3973,-.9605;1.2402,2.707,-2.2868;.6022,.2161,3.1028;3.2091,-.1699,-2.2376;-.3803,1.3933,.6484;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">80</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71440295</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00508344</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">0.00151471</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">0.00508344</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151471</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01684569</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">0.00595431</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="-2.646627"
                                 y3="2.880258"
                                 z3="1.743616"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.823509"
                                 y3="-3.302476"
                                 z3="-0.128372"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.149233"
                                 y3="1.260358"
                                 z3="-0.092502"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.861242"
                                 y3="2.631454"
                                 z3="-0.588962"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.198956"
                                 y3="-3.809672"
                                 z3="1.493032"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.495357"
                                 y3="-0.931787"
                                 z3="1.524819"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.550193"
                                 y3="4.028674"
                                 z3="0.174303"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.254764"
                                 y3="-1.293879"
                                 z3="-0.371711"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.820109"
                                 y3="3.164912"
                                 z3="-0.74212"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.506353"
                                 y3="2.368488"
                                 z3="0.084405"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.225135"
                                 y3="-0.645667"
                                 z3="0.346859"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.753749"
                                 y3="-0.505821"
                                 z3="-0.576868"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.00221"
                                 y3="-2.831859"
                                 z3="-0.248705"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.844237"
                                 y3="-4.761003"
                                 z3="-1.082672"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.000748"
                                 y3="-0.043332"
                                 z3="1.586488"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.028873"
                                 y3="3.19005"
                                 z3="-0.8259"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.992131"
                                 y3="0.553901"
                                 z3="-0.080754"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.007005"
                                 y3="-1.018398"
                                 z3="0.512261"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.762911"
                                 y3="-2.148312"
                                 z3="-0.407533"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.767161"
                                 y3="-0.916307"
                                 z3="-1.999433"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.314927"
                                 y3="-2.395885"
                                 z3="-0.949837"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.241204"
                                 y3="2.698595"
                                 z3="-2.284949"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.613912"
                                 y3="0.210664"
                                 z3="3.095588"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.207088"
                                 y3="-0.169125"
                                 z3="-2.232853"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.379444"
                                 y3="1.39597"
                                 z3="0.6468"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6466,2.8803,1.7436;.8235,-3.3025,-.1284;2.1492,1.2604,-.0925;.8612,2.6315,-.589;1.199,-3.8097,1.493;-1.4954,-.9318,1.5248;1.5502,4.0287,.1743;-2.2548,-1.2939,-.3717;-3.8201,3.1649,-.7421;-2.5064,2.3685,.0844;4.2251,-.6457,.3469;2.7537,-.5058,-.5769;-1.0022,-2.8319,-.2487;.8442,-4.761,-1.0827;.0007,-.0433,1.5865;-1.0289,3.19,-.8259;-2.9921,.5539,-.0808;1.007,-1.0184,.5123;-3.7629,-2.1483,-.4075;-1.7672,-.9163,-1.9994;2.3149,-2.3959,-.9498;1.2412,2.6986,-2.2849;.6139,.2107,3.0956;3.2071,-.1691,-2.2329;-.3794,1.396,.6468;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">81</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71441536</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00553878</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">0.00150988</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">0.00553878</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150988</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01447645</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">0.00564006</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="-2.638501"
                                 y3="2.876886"
                                 z3="1.74954"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.82306"
                                 y3="-3.302326"
                                 z3="-0.130506"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.152768"
                                 y3="1.25973"
                                 z3="-0.088163"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.858304"
                                 y3="2.627325"
                                 z3="-0.589354"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.20572"
                                 y3="-3.795196"
                                 z3="1.493668"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499028"
                                 y3="-0.927057"
                                 z3="1.520997"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.542929"
                                 y3="4.031843"
                                 z3="0.164907"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.250737"
                                 y3="-1.292398"
                                 z3="-0.376897"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.825553"
                                 y3="3.169011"
                                 z3="-0.72984"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.506766"
                                 y3="2.37097"
                                 z3="0.087484"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.21991"
                                 y3="-0.654075"
                                 z3="0.352364"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.754649"
                                 y3="-0.50434"
                                 z3="-0.579198"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.003025"
                                 y3="-2.835209"
                                 z3="-0.251626"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.843315"
                                 y3="-4.768905"
                                 z3="-1.0726"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.000419"
                                 y3="-0.043867"
                                 z3="1.589139"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.031253"
                                 y3="3.190188"
                                 z3="-0.829586"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.981832"
                                 y3="0.55679"
                                 z3="-0.086441"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.005368"
                                 y3="-1.020063"
                                 z3="0.510505"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.757968"
                                 y3="-2.148984"
                                 z3="-0.408547"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.764505"
                                 y3="-0.916021"
                                 z3="-2.005555"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.303989"
                                 y3="-2.390332"
                                 z3="-0.963489"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.235903"
                                 y3="2.686088"
                                 z3="-2.286118"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.605087"
                                 y3="0.207214"
                                 z3="3.103653"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.221088"
                                 y3="-0.166767"
                                 z3="-2.231282"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.378143"
                                 y3="1.399296"
                                 z3="0.651945"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6385,2.8769,1.7495;.8231,-3.3023,-.1305;2.1528,1.2597,-.0882;.8583,2.6273,-.5894;1.2057,-3.7952,1.4937;-1.499,-.9271,1.521;1.5429,4.0318,.1649;-2.2507,-1.2924,-.3769;-3.8256,3.169,-.7298;-2.5068,2.371,.0875;4.2199,-.6541,.3524;2.7546,-.5043,-.5792;-1.003,-2.8352,-.2516;.8433,-4.7689,-1.0726;.0004,-.0439,1.5891;-1.0313,3.1902,-.8296;-2.9818,.5568,-.0864;1.0054,-1.0201,.5105;-3.758,-2.149,-.4085;-1.7645,-.916,-2.0056;2.304,-2.3903,-.9635;1.2359,2.6861,-2.2861;.6051,.2072,3.1037;3.2211,-.1668,-2.2313;-.3781,1.3993,.6519;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">82</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71448473</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00407801</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">0.00109062</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">0.00407801</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109062</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04761781</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">0.01451978</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="-2.614805"
                                 y3="2.881589"
                                 z3="1.753817"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.822781"
                                 y3="-3.306655"
                                 z3="-0.121101"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.155503"
                                 y3="1.258586"
                                 z3="-0.08561"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.855646"
                                 y3="2.622062"
                                 z3="-0.588591"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.18551"
                                 y3="-3.77433"
                                 z3="1.515074"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.497968"
                                 y3="-0.936736"
                                 z3="1.51811"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.530161"
                                 y3="4.026213"
                                 z3="0.175581"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.242944"
                                 y3="-1.285052"
                                 z3="-0.38928"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.820009"
                                 y3="3.167054"
                                 z3="-0.716676"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.497677"
                                 y3="2.366832"
                                 z3="0.093295"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.235155"
                                 y3="-0.642872"
                                 z3="0.315115"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.749565"
                                 y3="-0.502956"
                                 z3="-0.585781"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.001704"
                                 y3="-2.8402"
                                 z3="-0.269603"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.851529"
                                 y3="-4.78938"
                                 z3="-1.036883"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.001741"
                                 y3="-0.047006"
                                 z3="1.590553"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.032891"
                                 y3="3.182901"
                                 z3="-0.838824"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.986917"
                                 y3="0.554524"
                                 z3="-0.062753"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.013028"
                                 y3="-1.028739"
                                 z3="0.520893"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.745072"
                                 y3="-2.149566"
                                 z3="-0.453387"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.738129"
                                 y3="-0.878909"
                                 z3="-2.004422"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.303934"
                                 y3="-2.394931"
                                 z3="-0.953039"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.240006"
                                 y3="2.690643"
                                 z3="-2.283056"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.586455"
                                 y3="0.211816"
                                 z3="3.111171"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.173471"
                                 y3="-0.163538"
                                 z3="-2.248671"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.387685"
                                 y3="1.388449"
                                 z3="0.639069"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6148,2.8816,1.7538;.8228,-3.3067,-.1211;2.1555,1.2586,-.0856;.8556,2.6221,-.5886;1.1855,-3.7743,1.5151;-1.498,-.9367,1.5181;1.5302,4.0262,.1756;-2.2429,-1.2851,-.3893;-3.82,3.1671,-.7167;-2.4977,2.3668,.0933;4.2352,-.6429,.3151;2.7496,-.503,-.5858;-1.0017,-2.8402,-.2696;.8515,-4.7894,-1.0369;-.0017,-.047,1.5906;-1.0329,3.1829,-.8388;-2.9869,.5545,-.0628;1.013,-1.0287,.5209;-3.7451,-2.1496,-.4534;-1.7381,-.8789,-2.0044;2.3039,-2.3949,-.953;1.24,2.6906,-2.2831;.5865,.2118,3.1112;3.1735,-.1635,-2.2487;-.3877,1.3884,.6391;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">83</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71441697</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00451767</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">0.00113807</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">0.00451767</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113807</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01095187</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">0.00390101</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="-2.618691"
                                 y3="2.880222"
                                 z3="1.755569"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.82178"
                                 y3="-3.306616"
                                 z3="-0.120016"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.15707"
                                 y3="1.25894"
                                 z3="-0.081649"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.854212"
                                 y3="2.61903"
                                 z3="-0.589304"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.181082"
                                 y3="-3.783968"
                                 z3="1.514097"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.496177"
                                 y3="-0.935797"
                                 z3="1.52084"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.530056"
                                 y3="4.026124"
                                 z3="0.16799"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.239431"
                                 y3="-1.281479"
                                 z3="-0.389598"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.825427"
                                 y3="3.168353"
                                 z3="-0.714813"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.502087"
                                 y3="2.368356"
                                 z3="0.093996"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.238334"
                                 y3="-0.641062"
                                 z3="0.313596"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.74999"
                                 y3="-0.504975"
                                 z3="-0.583423"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.001904"
                                 y3="-2.836703"
                                 z3="-0.26477"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.84933"
                                 y3="-4.784798"
                                 z3="-1.043267"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.000478"
                                 y3="-0.046406"
                                 z3="1.591462"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.035699"
                                 y3="3.184112"
                                 z3="-0.835016"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.989135"
                                 y3="0.555139"
                                 z3="-0.066419"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.013595"
                                 y3="-1.025717"
                                 z3="0.520238"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.741802"
                                 y3="-2.144698"
                                 z3="-0.462484"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.727177"
                                 y3="-0.874176"
                                 z3="-2.001916"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.309543"
                                 y3="-2.398959"
                                 z3="-0.945427"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.232289"
                                 y3="2.679885"
                                 z3="-2.285526"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.592678"
                                 y3="0.212698"
                                 z3="3.110468"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.167796"
                                 y3="-0.164025"
                                 z3="-2.24734"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.385505"
                                 y3="1.386319"
                                 z3="0.637713"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6187,2.8802,1.7556;.8218,-3.3066,-.12;2.1571,1.2589,-.0816;.8542,2.619,-.5893;1.1811,-3.784,1.5141;-1.4962,-.9358,1.5208;1.5301,4.0261,.168;-2.2394,-1.2815,-.3896;-3.8254,3.1684,-.7148;-2.5021,2.3684,.094;4.2383,-.6411,.3136;2.75,-.505,-.5834;-1.0019,-2.8367,-.2648;.8493,-4.7848,-1.0433;.0005,-.0464,1.5915;-1.0357,3.1841,-.835;-2.9891,.5551,-.0664;1.0136,-1.0257,.5202;-3.7418,-2.1447,-.4625;-1.7272,-.8742,-2.0019;2.3095,-2.399,-.9454;1.2323,2.6799,-2.2855;.5927,.2127,3.1105;3.1678,-.164,-2.2473;-.3855,1.3863,.6377;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">84</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71445376</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288201</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">0.00078980</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">0.00288201</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01761236</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">0.00526586</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="-2.618729"
                                 y3="2.874901"
                                 z3="1.759709"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.821483"
                                 y3="-3.306896"
                                 z3="-0.118457"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.157783"
                                 y3="1.258633"
                                 z3="-0.075264"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.853054"
                                 y3="2.614281"
                                 z3="-0.588915"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.174787"
                                 y3="-3.785851"
                                 z3="1.516579"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.495255"
                                 y3="-0.932457"
                                 z3="1.521795"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.530024"
                                 y3="4.025544"
                                 z3="0.159763"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.232427"
                                 y3="-1.275348"
                                 z3="-0.394609"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.831768"
                                 y3="3.170978"
                                 z3="-0.706311"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.505739"
                                 y3="2.369673"
                                 z3="0.095964"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.242136"
                                 y3="-0.639087"
                                 z3="0.306676"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.748394"
                                 y3="-0.507014"
                                 z3="-0.582221"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.000655"
                                 y3="-2.832423"
                                 z3="-0.262729"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.847937"
                                 y3="-4.785167"
                                 z3="-1.041783"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.00231"
                                 y3="-0.04485"
                                 z3="1.593537"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.038155"
                                 y3="3.185221"
                                 z3="-0.830095"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.98893"
                                 y3="0.555562"
                                 z3="-0.07163"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.013586"
                                 y3="-1.023808"
                                 z3="0.521465"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.732789"
                                 y3="-2.14099"
                                 z3="-0.478622"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.709565"
                                 y3="-0.86723"
                                 z3="-2.003218"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.312604"
                                 y3="-2.403511"
                                 z3="-0.939245"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.223653"
                                 y3="2.663646"
                                 z3="-2.287062"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.594712"
                                 y3="0.215322"
                                 z3="3.112296"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.151577"
                                 y3="-0.16428"
                                 z3="-2.249218"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.384828"
                                 y3="1.38495"
                                 z3="0.636596"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6187,2.8749,1.7597;.8215,-3.3069,-.1185;2.1578,1.2586,-.0753;.8531,2.6143,-.5889;1.1748,-3.7859,1.5166;-1.4953,-.9325,1.5218;1.53,4.0255,.1598;-2.2324,-1.2753,-.3946;-3.8318,3.171,-.7063;-2.5057,2.3697,.096;4.2421,-.6391,.3067;2.7484,-.507,-.5822;-1.0007,-2.8324,-.2627;.8479,-4.7852,-1.0418;.0023,-.0449,1.5935;-1.0382,3.1852,-.8301;-2.9889,.5556,-.0716;1.0136,-1.0238,.5215;-3.7328,-2.141,-.4786;-1.7096,-.8672,-2.0032;2.3126,-2.4035,-.9392;1.2237,2.6636,-2.2871;.5947,.2153,3.1123;3.1516,-.1643,-2.2492;-.3848,1.3849,.6366;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">85</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71449038</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205704</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">0.00066049</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">0.00205704</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066049</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01732598</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">0.00441903</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="-2.617383"
                                 y3="2.870286"
                                 z3="1.762701"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.821502"
                                 y3="-3.307499"
                                 z3="-0.116735"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.158339"
                                 y3="1.258153"
                                 z3="-0.069986"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.852582"
                                 y3="2.61082"
                                 z3="-0.58797"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.168861"
                                 y3="-3.784774"
                                 z3="1.520191"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.494671"
                                 y3="-0.929855"
                                 z3="1.522073"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.529534"
                                 y3="4.024697"
                                 z3="0.156003"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.226516"
                                 y3="-1.270211"
                                 z3="-0.399739"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.835905"
                                 y3="3.172876"
                                 z3="-0.69922"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.507759"
                                 y3="2.370196"
                                 z3="0.09734"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.245519"
                                 y3="-0.636839"
                                 z3="0.298142"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.746167"
                                 y3="-0.508594"
                                 z3="-0.582074"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.999156"
                                 y3="-2.828993"
                                 z3="-0.262767"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.847392"
                                 y3="-4.787549"
                                 z3="-1.037382"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.003374"
                                 y3="-0.043746"
                                 z3="1.59533"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.039478"
                                 y3="3.185371"
                                 z3="-0.826801"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.988803"
                                 y3="0.555441"
                                 z3="-0.075336"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.01401"
                                 y3="-1.022939"
                                 z3="0.522949"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.724761"
                                 y3="-2.138726"
                                 z3="-0.491779"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.695664"
                                 y3="-0.86125"
                                 z3="-2.005486"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.31483"
                                 y3="-2.407496"
                                 z3="-0.934451"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.218631"
                                 y3="2.65311"
                                 z3="-2.287204"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.594951"
                                 y3="0.217998"
                                 z3="3.114114"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.134251"
                                 y3="-0.164323"
                                 z3="-2.252209"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.384646"
                                 y3="1.383645"
                                 z3="0.635296"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6174,2.8703,1.7627;.8215,-3.3075,-.1167;2.1583,1.2582,-.07;.8526,2.6108,-.588;1.1689,-3.7848,1.5202;-1.4947,-.9299,1.5221;1.5295,4.0247,.156;-2.2265,-1.2702,-.3997;-3.8359,3.1729,-.6992;-2.5078,2.3702,.0973;4.2455,-.6368,.2981;2.7462,-.5086,-.5821;-.9992,-2.829,-.2628;.8474,-4.7875,-1.0374;.0034,-.0437,1.5953;-1.0395,3.1854,-.8268;-2.9888,.5554,-.0753;1.014,-1.0229,.5229;-3.7248,-2.1387,-.4918;-1.6957,-.8612,-2.0055;2.3148,-2.4075,-.9345;1.2186,2.6531,-2.2872;.595,.218,3.1141;3.1343,-.1643,-2.2522;-.3846,1.3836,.6353;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">86</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71446572</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210035</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">0.00075616</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">0.00210035</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075616</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02745964</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">0.00605295</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="-2.613519"
                                 y3="2.869816"
                                 z3="1.762267"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.822209"
                                 y3="-3.311338"
                                 z3="-0.113199"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.156999"
                                 y3="1.255781"
                                 z3="-0.064334"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.854076"
                                 y3="2.609916"
                                 z3="-0.584585"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.16658"
                                 y3="-3.774097"
                                 z3="1.528869"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.495426"
                                 y3="-0.931215"
                                 z3="1.521286"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.529571"
                                 y3="4.021594"
                                 z3="0.165282"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.222663"
                                 y3="-1.267428"
                                 z3="-0.404093"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.834004"
                                 y3="3.172024"
                                 z3="-0.698706"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.504929"
                                 y3="2.369521"
                                 z3="0.096891"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.249291"
                                 y3="-0.634743"
                                 z3="0.278287"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.740331"
                                 y3="-0.508494"
                                 z3="-0.585707"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.996154"
                                 y3="-2.830482"
                                 z3="-0.269605"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.849217"
                                 y3="-4.799029"
                                 z3="-1.021662"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="0.001572"
                                 y3="-0.043889"
                                 z3="1.597263"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.037195"
                                 y3="3.183723"
                                 z3="-0.828402"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.988092"
                                 y3="0.554504"
                                 z3="-0.074558"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.017188"
                                 y3="-1.026155"
                                 z3="0.527369"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.718025"
                                 y3="-2.140636"
                                 z3="-0.501639"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.686529"
                                 y3="-0.853286"
                                 z3="-2.007009"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.311089"
                                 y3="-2.409079"
                                 z3="-0.937057"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.225673"
                                 y3="2.656808"
                                 z3="-2.282763"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.588032"
                                 y3="0.222958"
                                 z3="3.116793"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.106791"
                                 y3="-0.157911"
                                 z3="-2.259288"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.386884"
                                 y3="1.380937"
                                 z3="0.633299"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6135,2.8698,1.7623;.8222,-3.3113,-.1132;2.157,1.2558,-.0643;.8541,2.6099,-.5846;1.1666,-3.7741,1.5289;-1.4954,-.9312,1.5213;1.5296,4.0216,.1653;-2.2227,-1.2674,-.4041;-3.834,3.172,-.6987;-2.5049,2.3695,.0969;4.2493,-.6347,.2783;2.7403,-.5085,-.5857;-.9962,-2.8305,-.2696;.8492,-4.799,-1.0217;.0016,-.0439,1.5973;-1.0372,3.1837,-.8284;-2.9881,.5545,-.0746;1.0172,-1.0262,.5274;-3.718,-2.1406,-.5016;-1.6865,-.8533,-2.007;2.3111,-2.4091,-.9371;1.2257,2.6568,-2.2828;.588,.223,3.1168;3.1068,-.1579,-2.2593;-.3869,1.3809,.6333;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">87</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71447661</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00221287</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">0.00068011</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">0.00221287</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068011</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02664433</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">0.00598836</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="-2.610723"
                                 y3="2.870102"
                                 z3="1.76079"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.823482"
                                 y3="-3.315498"
                                 z3="-0.109704"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.156282"
                                 y3="1.254319"
                                 z3="-0.061112"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.855655"
                                 y3="2.609332"
                                 z3="-0.580695"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.165359"
                                 y3="-3.763488"
                                 z3="1.537212"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.495969"
                                 y3="-0.933405"
                                 z3="1.520164"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.530064"
                                 y3="4.018618"
                                 z3="0.174634"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.219302"
                                 y3="-1.26476"
                                 z3="-0.407371"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.832379"
                                 y3="3.170982"
                                 z3="-0.700167"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.502971"
                                 y3="2.369111"
                                 z3="0.095689"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.252759"
                                 y3="-0.633635"
                                 z3="0.258243"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.734336"
                                 y3="-0.508318"
                                 z3="-0.589481"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.991759"
                                 y3="-2.83159"
                                 z3="-0.278005"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.852739"
                                 y3="-4.810656"
                                 z3="-1.005641"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.000244"
                                 y3="-0.044779"
                                 z3="1.5995"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.035316"
                                 y3="3.182625"
                                 z3="-0.828932"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.988152"
                                 y3="0.554156"
                                 z3="-0.074101"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.020485"
                                 y3="-1.029681"
                                 z3="0.533669"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.712211"
                                 y3="-2.141698"
                                 z3="-0.510798"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.678129"
                                 y3="-0.844727"
                                 z3="-2.007131"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.306001"
                                 y3="-2.409791"
                                 z3="-0.940445"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.232284"
                                 y3="2.661243"
                                 z3="-2.277645"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.580557"
                                 y3="0.226612"
                                 z3="3.11981"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.080147"
                                 y3="-0.154153"
                                 z3="-2.266689"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.387795"
                                 y3="1.378879"
                                 z3="0.633207"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6107,2.8701,1.7608;.8235,-3.3155,-.1097;2.1563,1.2543,-.0611;.8557,2.6093,-.5807;1.1654,-3.7635,1.5372;-1.496,-.9334,1.5202;1.5301,4.0186,.1746;-2.2193,-1.2648,-.4074;-3.8324,3.171,-.7002;-2.503,2.3691,.0957;4.2528,-.6336,.2582;2.7343,-.5083,-.5895;-.9918,-2.8316,-.278;.8527,-4.8107,-1.0056;-.0002,-.0448,1.5995;-1.0353,3.1826,-.8289;-2.9882,.5542,-.0741;1.0205,-1.0297,.5337;-3.7122,-2.1417,-.5108;-1.6781,-.8447,-2.0071;2.306,-2.4098,-.9404;1.2323,2.6612,-2.2776;.5806,.2266,3.1198;3.0801,-.1542,-2.2667;-.3878,1.3789,.6332;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">88</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71448206</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337454</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">0.00085720</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">0.00337454</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085720</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01106333</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">0.00232318</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="-2.611903"
                                 y3="2.870072"
                                 z3="1.759251"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.824245"
                                 y3="-3.317057"
                                 z3="-0.108578"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.156446"
                                 y3="1.253836"
                                 z3="-0.059112"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.856647"
                                 y3="2.609235"
                                 z3="-0.578389"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.165451"
                                 y3="-3.760959"
                                 z3="1.539664"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.495919"
                                 y3="-0.933865"
                                 z3="1.520314"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.530515"
                                 y3="4.017641"
                                 z3="0.179017"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.217752"
                                 y3="-1.26338"
                                 z3="-0.408047"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.832114"
                                 y3="3.171066"
                                 z3="-0.702558"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.503317"
                                 y3="2.369141"
                                 z3="0.094252"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.254142"
                                 y3="-0.633949"
                                 z3="0.249561"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.731614"
                                 y3="-0.508797"
                                 z3="-0.59099"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.989356"
                                 y3="-2.830578"
                                 z3="-0.2806"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.854175"
                                 y3="-4.814435"
                                 z3="-1.000736"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.000605"
                                 y3="-0.045188"
                                 z3="1.600851"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.034593"
                                 y3="3.182161"
                                 z3="-0.828347"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.989361"
                                 y3="0.553934"
                                 z3="-0.075958"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.021866"
                                 y3="-1.029695"
                                 z3="0.536446"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.709917"
                                 y3="-2.141485"
                                 z3="-0.512351"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.675362"
                                 y3="-0.84282"
                                 z3="-2.007269"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.304417"
                                 y3="-2.410625"
                                 z3="-0.941693"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.23507"
                                 y3="2.663204"
                                 z3="-2.274823"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.579293"
                                 y3="0.228126"
                                 z3="3.120914"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.069084"
                                 y3="-0.15389"
                                 z3="-2.269735"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.387565"
                                 y3="1.378107"
                                 z3="0.633916"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6119,2.8701,1.7593;.8242,-3.3171,-.1086;2.1564,1.2538,-.0591;.8566,2.6092,-.5784;1.1655,-3.761,1.5397;-1.4959,-.9339,1.5203;1.5305,4.0176,.179;-2.2178,-1.2634,-.408;-3.8321,3.1711,-.7026;-2.5033,2.3691,.0943;4.2541,-.6339,.2496;2.7316,-.5088,-.591;-.9894,-2.8306,-.2806;.8542,-4.8144,-1.0007;-.0006,-.0452,1.6009;-1.0346,3.1822,-.8283;-2.9894,.5539,-.076;1.0219,-1.0297,.5364;-3.7099,-2.1415,-.5124;-1.6754,-.8428,-2.0073;2.3044,-2.4106,-.9417;1.2351,2.6632,-2.2748;.5793,.2281,3.1209;3.0691,-.1539,-2.2697;-.3876,1.3781,.6339;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">89</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71449945</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00313074</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">0.00081475</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">0.00313074</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081475</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03022659</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">0.00744662</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="-2.626315"
                                 y3="2.860431"
                                 z3="1.759068"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.825836"
                                 y3="-3.321296"
                                 z3="-0.108273"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.154978"
                                 y3="1.255383"
                                 z3="-0.056265"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.861864"
                                 y3="2.613483"
                                 z3="-0.572224"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.170774"
                                 y3="-3.767861"
                                 z3="1.53856"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.497564"
                                 y3="-0.92615"
                                 z3="1.521191"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.543124"
                                 y3="4.019851"
                                 z3="0.182238"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.217568"
                                 y3="-1.264123"
                                 z3="-0.408301"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.836152"
                                 y3="3.17336"
                                 z3="-0.706562"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.506965"
                                 y3="2.372889"
                                 z3="0.090801"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.249491"
                                 y3="-0.637869"
                                 z3="0.247694"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.7245"
                                 y3="-0.511896"
                                 z3="-0.58875"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.984438"
                                 y3="-2.827149"
                                 z3="-0.275993"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.859695"
                                 y3="-4.816028"
                                 z3="-1.004684"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.001073"
                                 y3="-0.042826"
                                 z3="1.600054"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.03297"
                                 y3="3.194907"
                                 z3="-0.815113"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.980922"
                                 y3="0.55684"
                                 z3="-0.106185"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.013829"
                                 y3="-1.026469"
                                 z3="0.530017"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.711128"
                                 y3="-2.141222"
                                 z3="-0.492932"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.684921"
                                 y3="-0.868118"
                                 z3="-2.016891"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.304729"
                                 y3="-2.414763"
                                 z3="-0.941063"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.234651"
                                 y3="2.666126"
                                 z3="-2.270096"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.591408"
                                 y3="0.230776"
                                 z3="3.114238"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.060845"
                                 y3="-0.153678"
                                 z3="-2.266967"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.380507"
                                 y3="1.385202"
                                 z3="0.64144"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6263,2.8604,1.7591;.8258,-3.3213,-.1083;2.155,1.2554,-.0563;.8619,2.6135,-.5722;1.1708,-3.7679,1.5386;-1.4976,-.9262,1.5212;1.5431,4.0199,.1822;-2.2176,-1.2641,-.4083;-3.8362,3.1734,-.7066;-2.507,2.3729,.0908;4.2495,-.6379,.2477;2.7245,-.5119,-.5887;-.9844,-2.8271,-.276;.8597,-4.816,-1.0047;-.0011,-.0428,1.6001;-1.033,3.1949,-.8151;-2.9809,.5568,-.1062;1.0138,-1.0265,.53;-3.7111,-2.1412,-.4929;-1.6849,-.8681,-2.0169;2.3047,-2.4148,-.9411;1.2347,2.6661,-2.2701;.5914,.2308,3.1142;3.0608,-.1537,-2.267;-.3805,1.3852,.6414;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">90</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71458555</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210892</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">0.00076769</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">0.00210892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076769</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01306643</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">0.00357235</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="-2.625674"
                                 y3="2.861949"
                                 z3="1.755386"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826073"
                                 y3="-3.321051"
                                 z3="-0.106729"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.158625"
                                 y3="1.25621"
                                 z3="-0.055761"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.863705"
                                 y3="2.61501"
                                 z3="-0.568707"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.170696"
                                 y3="-3.764903"
                                 z3="1.541073"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.498512"
                                 y3="-0.927915"
                                 z3="1.519507"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.540845"
                                 y3="4.020519"
                                 z3="0.190952"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.219805"
                                 y3="-1.266329"
                                 z3="-0.407626"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.829438"
                                 y3="3.173506"
                                 z3="-0.713285"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.50414"
                                 y3="2.370824"
                                 z3="0.088304"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.254541"
                                 y3="-0.636493"
                                 z3="0.234627"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.724192"
                                 y3="-0.510172"
                                 z3="-0.592056"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.985042"
                                 y3="-2.829652"
                                 z3="-0.277349"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.860236"
                                 y3="-4.818335"
                                 z3="-0.998829"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.00183"
                                 y3="-0.044206"
                                 z3="1.60061"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.03052"
                                 y3="3.191821"
                                 z3="-0.818556"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.985031"
                                 y3="0.555599"
                                 z3="-0.100893"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.017292"
                                 y3="-1.027145"
                                 z3="0.533605"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.71338"
                                 y3="-2.143072"
                                 z3="-0.494439"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.686585"
                                 y3="-0.866924"
                                 z3="-2.015042"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.304399"
                                 y3="-2.413496"
                                 z3="-0.939967"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.240538"
                                 y3="2.673371"
                                 z3="-2.265354"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.586352"
                                 y3="0.229038"
                                 z3="3.117085"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.050014"
                                 y3="-0.152747"
                                 z3="-2.272534"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.382348"
                                 y3="1.384393"
                                 z3="0.640978"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6257,2.8619,1.7554;.8261,-3.3211,-.1067;2.1586,1.2562,-.0558;.8637,2.615,-.5687;1.1707,-3.7649,1.5411;-1.4985,-.9279,1.5195;1.5408,4.0205,.191;-2.2198,-1.2663,-.4076;-3.8294,3.1735,-.7133;-2.5041,2.3708,.0883;4.2545,-.6365,.2346;2.7242,-.5102,-.5921;-.985,-2.8297,-.2773;.8602,-4.8183,-.9988;-.0018,-.0442,1.6006;-1.0305,3.1918,-.8186;-2.985,.5556,-.1009;1.0173,-1.0271,.5336;-3.7134,-2.1431,-.4944;-1.6866,-.8669,-2.015;2.3044,-2.4135,-.94;1.2405,2.6734,-2.2654;.5864,.229,3.1171;3.05,-.1527,-2.2725;-.3823,1.3844,.641;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">91</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71460351</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189851</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">0.00061744</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">0.00189851</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061744</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02593866</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">0.00778079</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="-2.628799"
                                 y3="2.860705"
                                 z3="1.749669"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826807"
                                 y3="-3.322982"
                                 z3="-0.103107"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.161563"
                                 y3="1.257275"
                                 z3="-0.053081"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.870364"
                                 y3="2.621991"
                                 z3="-0.56064"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.170339"
                                 y3="-3.758663"
                                 z3="1.547162"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499879"
                                 y3="-0.929143"
                                 z3="1.517286"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.53931"
                                 y3="4.022816"
                                 z3="0.214546"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.225459"
                                 y3="-1.27305"
                                 z3="-0.407308"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.818864"
                                 y3="3.171781"
                                 z3="-0.724756"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.498312"
                                 y3="2.368114"
                                 z3="0.083605"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.260426"
                                 y3="-0.634595"
                                 z3="0.212103"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.721003"
                                 y3="-0.508966"
                                 z3="-0.59746"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.985185"
                                 y3="-2.833595"
                                 z3="-0.277562"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.863736"
                                 y3="-4.824298"
                                 z3="-0.988269"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.002963"
                                 y3="-0.044773"
                                 z3="1.598538"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.023888"
                                 y3="3.192413"
                                 z3="-0.822092"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.982502"
                                 y3="0.55381"
                                 z3="-0.106068"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.017051"
                                 y3="-1.027616"
                                 z3="0.533643"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.720011"
                                 y3="-2.148806"
                                 z3="-0.483557"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.70231"
                                 y3="-0.880772"
                                 z3="-2.019877"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.303491"
                                 y3="-2.414915"
                                 z3="-0.937625"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.259543"
                                 y3="2.69931"
                                 z3="-2.253045"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.58569"
                                 y3="0.229279"
                                 z3="3.115455"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.028417"
                                 y3="-0.150358"
                                 z3="-2.280861"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.384368"
                                 y3="1.384839"
                                 z3="0.638301"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6288,2.8607,1.7497;.8268,-3.323,-.1031;2.1616,1.2573,-.0531;.8704,2.622,-.5606;1.1703,-3.7587,1.5472;-1.4999,-.9291,1.5173;1.5393,4.0228,.2145;-2.2255,-1.2731,-.4073;-3.8189,3.1718,-.7248;-2.4983,2.3681,.0836;4.2604,-.6346,.2121;2.721,-.509,-.5975;-.9852,-2.8336,-.2776;.8637,-4.8243,-.9883;-.003,-.0448,1.5985;-1.0239,3.1924,-.8221;-2.9825,.5538,-.1061;1.0171,-1.0276,.5336;-3.72,-2.1488,-.4836;-1.7023,-.8808,-2.0199;2.3035,-2.4149,-.9376;1.2595,2.6993,-2.253;.5857,.2293,3.1155;3.0284,-.1504,-2.2809;-.3844,1.3848,.6383;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">92</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71464202</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00231043</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">0.00058340</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">0.00231043</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058340</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01552462</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">0.00346371</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="-2.630613"
                                 y3="2.856586"
                                 z3="1.748713"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826894"
                                 y3="-3.323622"
                                 z3="-0.100757"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.164614"
                                 y3="1.258405"
                                 z3="-0.049576"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.87269"
                                 y3="2.623531"
                                 z3="-0.556013"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.169738"
                                 y3="-3.754048"
                                 z3="1.551069"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.500875"
                                 y3="-0.928772"
                                 z3="1.514794"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.54002"
                                 y3="4.024606"
                                 z3="0.220394"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.225649"
                                 y3="-1.274426"
                                 z3="-0.40886"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.814977"
                                 y3="3.172877"
                                 z3="-0.727807"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.496818"
                                 y3="2.366759"
                                 z3="0.082024"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.264796"
                                 y3="-0.634154"
                                 z3="0.197651"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.719385"
                                 y3="-0.508216"
                                 z3="-0.600291"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.984794"
                                 y3="-2.834575"
                                 z3="-0.27737"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.864943"
                                 y3="-4.827971"
                                 z3="-0.980616"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.003233"
                                 y3="-0.044748"
                                 z3="1.598774"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.021318"
                                 y3="3.193688"
                                 z3="-0.819655"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.982908"
                                 y3="0.553101"
                                 z3="-0.110343"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.018309"
                                 y3="-1.026199"
                                 z3="0.535539"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.720233"
                                 y3="-2.150009"
                                 z3="-0.486133"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.70141"
                                 y3="-0.883483"
                                 z3="-2.021367"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.301632"
                                 y3="-2.4156"
                                 z3="-0.936467"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.26298"
                                 y3="2.702224"
                                 z3="-2.248135"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.582792"
                                 y3="0.22888"
                                 z3="3.117172"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.012893"
                                 y3="-0.149812"
                                 z3="-2.285955"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.383657"
                                 y3="1.384779"
                                 z3="0.638215"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6306,2.8566,1.7487;.8269,-3.3236,-.1008;2.1646,1.2584,-.0496;.8727,2.6235,-.556;1.1697,-3.754,1.5511;-1.5009,-.9288,1.5148;1.54,4.0246,.2204;-2.2256,-1.2744,-.4089;-3.815,3.1729,-.7278;-2.4968,2.3668,.082;4.2648,-.6342,.1977;2.7194,-.5082,-.6003;-.9848,-2.8346,-.2774;.8649,-4.828,-.9806;-.0032,-.0447,1.5988;-1.0213,3.1937,-.8197;-2.9829,.5531,-.1103;1.0183,-1.0262,.5355;-3.7202,-2.15,-.4861;-1.7014,-.8835,-2.0214;2.3016,-2.4156,-.9365;1.263,2.7022,-2.2481;.5828,.2289,3.1172;3.0129,-.1498,-2.286;-.3837,1.3848,.6382;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">93</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71464859</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197860</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">0.00053045</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">0.00197860</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053045</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02213042</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">0.00659000</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="-2.638756"
                                 y3="2.845564"
                                 z3="1.746631"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.827022"
                                 y3="-3.324667"
                                 z3="-0.097833"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.168024"
                                 y3="1.260449"
                                 z3="-0.044638"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.878158"
                                 y3="2.62939"
                                 z3="-0.547703"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.171968"
                                 y3="-3.750053"
                                 z3="1.554853"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.503146"
                                 y3="-0.92443"
                                 z3="1.510727"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.545656"
                                 y3="4.027912"
                                 z3="0.233421"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.228539"
                                 y3="-1.27971"
                                 z3="-0.410472"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.808774"
                                 y3="3.176737"
                                 z3="-0.734623"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.494973"
                                 y3="2.365866"
                                 z3="0.077784"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.268074"
                                 y3="-0.633698"
                                 z3="0.18138"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.716234"
                                 y3="-0.507576"
                                 z3="-0.603883"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.985578"
                                 y3="-2.836336"
                                 z3="-0.271683"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.868301"
                                 y3="-4.831385"
                                 z3="-0.973581"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.003504"
                                 y3="-0.043304"
                                 z3="1.596674"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.01544"
                                 y3="3.201182"
                                 z3="-0.811159"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.978394"
                                 y3="0.553041"
                                 z3="-0.129097"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.015215"
                                 y3="-1.023198"
                                 z3="0.53142"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.725086"
                                 y3="-2.152813"
                                 z3="-0.473819"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.710965"
                                 y3="-0.905613"
                                 z3="-2.029258"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.300618"
                                 y3="-2.418129"
                                 z3="-0.934769"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.270202"
                                 y3="2.712335"
                                 z3="-2.239393"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.584152"
                                 y3="0.22757"
                                 z3="3.115154"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="2.995162"
                                 y3="-0.147732"
                                 z3="-2.291198"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.380432"
                                 y3="1.388397"
                                 z3="0.640063"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6388,2.8456,1.7466;.827,-3.3247,-.0978;2.168,1.2604,-.0446;.8782,2.6294,-.5477;1.172,-3.7501,1.5549;-1.5031,-.9244,1.5107;1.5457,4.0279,.2334;-2.2285,-1.2797,-.4105;-3.8088,3.1767,-.7346;-2.495,2.3659,.0778;4.2681,-.6337,.1814;2.7162,-.5076,-.6039;-.9856,-2.8363,-.2717;.8683,-4.8314,-.9736;-.0035,-.0433,1.5967;-1.0154,3.2012,-.8112;-2.9784,.553,-.1291;1.0152,-1.0232,.5314;-3.7251,-2.1528,-.4738;-1.711,-.9056,-2.0293;2.3006,-2.4181,-.9348;1.2702,2.7123,-2.2394;.5842,.2276,3.1152;2.9952,-.1477,-2.2912;-.3804,1.3884,.6401;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">94</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71467508</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00144129</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">0.00050651</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">0.00144129</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050651</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01372524</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">0.00372632</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="-2.644957"
                                 y3="2.838056"
                                 z3="1.745533"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.8269"
                                 y3="-3.324175"
                                 z3="-0.097293"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.16997"
                                 y3="1.261272"
                                 z3="-0.041618"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.880024"
                                 y3="2.631734"
                                 z3="-0.544015"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.176055"
                                 y3="-3.748272"
                                 z3="1.554782"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.504733"
                                 y3="-0.920871"
                                 z3="1.508643"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.551755"
                                 y3="4.028607"
                                 z3="0.236507"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.230112"
                                 y3="-1.282821"
                                 z3="-0.410328"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.806009"
                                 y3="3.179517"
                                 z3="-0.738782"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.494729"
                                 y3="2.366025"
                                 z3="0.075141"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.267856"
                                 y3="-0.634634"
                                 z3="0.178216"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.715112"
                                 y3="-0.506847"
                                 z3="-0.605233"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.987142"
                                 y3="-2.837725"
                                 z3="-0.265976"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.869808"
                                 y3="-4.831334"
                                 z3="-0.972291"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.00343"
                                 y3="-0.042132"
                                 z3="1.595565"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.012124"
                                 y3="3.207765"
                                 z3="-0.803238"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.975056"
                                 y3="0.553971"
                                 z3="-0.141919"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.012605"
                                 y3="-1.020254"
                                 z3="0.527333"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.728215"
                                 y3="-2.153775"
                                 z3="-0.464579"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.715762"
                                 y3="-0.919338"
                                 z3="-2.032691"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.299138"
                                 y3="-2.417651"
                                 z3="-0.936738"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.269957"
                                 y3="2.712197"
                                 z3="-2.236606"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.584802"
                                 y3="0.224535"
                                 z3="3.114256"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="2.9915"
                                 y3="-0.145281"
                                 z3="-2.292491"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.378011"
                                 y3="1.391232"
                                 z3="0.642819"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.645,2.8381,1.7455;.8269,-3.3242,-.0973;2.17,1.2613,-.0416;.88,2.6317,-.544;1.1761,-3.7483,1.5548;-1.5047,-.9209,1.5086;1.5518,4.0286,.2365;-2.2301,-1.2828,-.4103;-3.806,3.1795,-.7388;-2.4947,2.366,.0751;4.2679,-.6346,.1782;2.7151,-.5068,-.6052;-.9871,-2.8377,-.266;.8698,-4.8313,-.9723;-.0034,-.0421,1.5956;-1.0121,3.2078,-.8032;-2.9751,.554,-.1419;1.0126,-1.0203,.5273;-3.7282,-2.1538,-.4646;-1.7158,-.9193,-2.0327;2.2991,-2.4177,-.9367;1.27,2.7122,-2.2366;.5848,.2245,3.1143;2.9915,-.1453,-2.2925;-.378,1.3912,.6428;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">95</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71468764</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129740</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">0.00045498</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">0.00129740</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045498</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01036294</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">0.00277431</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="-2.649173"
                                 y3="2.832754"
                                 z3="1.745207"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826705"
                                 y3="-3.323498"
                                 z3="-0.096828"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.171516"
                                 y3="1.261664"
                                 z3="-0.039656"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.880911"
                                 y3="2.632963"
                                 z3="-0.541838"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.179667"
                                 y3="-3.745686"
                                 z3="1.554799"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.505842"
                                 y3="-0.918683"
                                 z3="1.507085"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.556894"
                                 y3="4.028554"
                                 z3="0.237334"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.231046"
                                 y3="-1.284995"
                                 z3="-0.410406"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.804124"
                                 y3="3.181744"
                                 z3="-0.741057"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.494393"
                                 y3="2.366502"
                                 z3="0.073625"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.266879"
                                 y3="-0.635745"
                                 z3="0.177595"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.714382"
                                 y3="-0.505852"
                                 z3="-0.606215"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.988682"
                                 y3="-2.839558"
                                 z3="-0.261909"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.871183"
                                 y3="-4.831376"
                                 z3="-0.970379"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.003363"
                                 y3="-0.041411"
                                 z3="1.594953"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.009634"
                                 y3="3.212683"
                                 z3="-0.79692"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.971582"
                                 y3="0.555083"
                                 z3="-0.150991"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.010424"
                                 y3="-1.018172"
                                 z3="0.524072"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.730431"
                                 y3="-2.15404"
                                 z3="-0.458686"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.718442"
                                 y3="-0.929701"
                                 z3="-2.035289"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.296773"
                                 y3="-2.415746"
                                 z3="-0.940095"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.268538"
                                 y3="2.710329"
                                 z3="-2.23533"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.584398"
                                 y3="0.221253"
                                 z3="3.114127"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="2.990189"
                                 y3="-0.14253"
                                 z3="-2.293209"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.376545"
                                 y3="1.393264"
                                 z3="0.645011"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6492,2.8328,1.7452;.8267,-3.3235,-.0968;2.1715,1.2617,-.0397;.8809,2.633,-.5418;1.1797,-3.7457,1.5548;-1.5058,-.9187,1.5071;1.5569,4.0286,.2373;-2.231,-1.285,-.4104;-3.8041,3.1817,-.7411;-2.4944,2.3665,.0736;4.2669,-.6357,.1776;2.7144,-.5059,-.6062;-.9887,-2.8396,-.2619;.8712,-4.8314,-.9704;-.0034,-.0414,1.595;-1.0096,3.2127,-.7969;-2.9716,.5551,-.151;1.0104,-1.0182,.5241;-3.7304,-2.154,-.4587;-1.7184,-.9297,-2.0353;2.2968,-2.4157,-.9401;1.2685,2.7103,-2.2353;.5844,.2213,3.1141;2.9902,-.1425,-2.2932;-.3765,1.3933,.645;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">96</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71464971</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125208</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">0.00042266</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">0.00125208</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042266</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336194</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">0.00117557</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="-2.65061"
                                 y3="2.830902"
                                 z3="1.745097"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.826573"
                                 y3="-3.323417"
                                 z3="-0.095925"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.172118"
                                 y3="1.261675"
                                 z3="-0.039447"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.881237"
                                 y3="2.633654"
                                 z3="-0.541189"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.180597"
                                 y3="-3.744725"
                                 z3="1.555668"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.506141"
                                 y3="-0.918423"
                                 z3="1.506175"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.559755"
                                 y3="4.027997"
                                 z3="0.23793"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.23153"
                                 y3="-1.286155"
                                 z3="-0.410708"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.802942"
                                 y3="3.182036"
                                 z3="-0.742103"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.493683"
                                 y3="2.366731"
                                 z3="0.073181"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.266892"
                                 y3="-0.635467"
                                 z3="0.176328"/>
                           <atom elementType="W"
                                 id="a12"
                                 x3="2.713953"
                                 y3="-0.505352"
                                 z3="-0.606747"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.989559"
                                 y3="-2.841227"
                                 z3="-0.260405"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.872016"
                                 y3="-4.831638"
                                 z3="-0.968713"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.003515"
                                 y3="-0.041147"
                                 z3="1.594612"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.008272"
                                 y3="3.215563"
                                 z3="-0.793912"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.969342"
                                 y3="0.555584"
                                 z3="-0.153863"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.010026"
                                 y3="-1.01774"
                                 z3="0.522902"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.731407"
                                 y3="-2.154352"
                                 z3="-0.457406"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.71921"
                                 y3="-0.933063"
                                 z3="-2.036171"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.29595"
                                 y3="-2.414848"
                                 z3="-0.94122"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.267861"
                                 y3="2.710053"
                                 z3="-2.234867"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.583197"
                                 y3="0.219772"
                                 z3="3.114272"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="2.987988"
                                 y3="-0.140563"
                                 z3="-2.293769"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.376754"
                                 y3="1.393948"
                                 z3="0.64528"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo4O19W"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">946.5102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6506,2.8309,1.7451;.8266,-3.3234,-.0959;2.1721,1.2617,-.0394;.8812,2.6337,-.5412;1.1806,-3.7447,1.5557;-1.5061,-.9184,1.5062;1.5598,4.028,.2379;-2.2315,-1.2862,-.4107;-3.8029,3.182,-.7421;-2.4937,2.3667,.0732;4.2669,-.6355,.1763;2.714,-.5054,-.6067;-.9896,-2.8412,-.2604;.872,-4.8316,-.9687;-.0035,-.0411,1.5946;-1.0083,3.2156,-.7939;-2.9693,.5556,-.1539;1.01,-1.0177,.5229;-3.7314,-2.1544,-.4574;-1.7192,-.9331,-2.0362;2.2959,-2.4148,-.9412;1.2679,2.7101,-2.2349;.5832,.2198,3.1143;2.988,-.1406,-2.2938;-.3768,1.3939,.6453;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">97</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.71465492</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097840</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">0.00033130</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">0.00097840</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033130</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00345498</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">0.00115050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O W O O As O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 183.95093200 15.99491400 15.99491400 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">15069.9867 21149.1807 30308.0393</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">46.443</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">37.511</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">110.817</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">194.770</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">55.524</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">57.301</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">95.572</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">101.534</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">48395.01</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">298.93</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">49032.86</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.681506</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="69">-49.135 18.296 23.995 32.815 35.734 51.614 73.551 75.113 82.045 83.551 101.293 131.261 139.186 141.196 155.303 161.824 167.733 171.360 178.949 184.653 191.430 195.085 197.498 204.130 209.816 225.832 229.977 231.104 243.266 258.704 269.630 286.415 290.468 293.126 298.540 318.461 323.212 331.007 332.329 338.161 349.811 356.038 379.906 407.106 412.558 463.593 466.801 482.452 493.058 512.082 584.826 656.166 676.317 688.820 714.276 740.234 751.152 770.779 875.025 877.222 878.813 885.513 886.630 897.278 914.608 918.390 929.239 933.169 944.995</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O W O O As O O O O O O O O O O</array>
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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="69"
                            units="nonsi:cm-1">-49.135085 18.295899 23.994725 32.814871 35.733679 51.614121 73.550645 75.113147 82.044543 83.551013 101.293430 131.261393 139.185775 141.196182 155.303000 161.824078 167.732573 171.360466 178.949278 184.653003 191.429752 195.084834 197.497735 204.130436 209.815911 225.832289 229.976669 231.104293 243.266416 258.703900 269.630382 286.414979 290.467945 293.125558 298.540467 318.460866 323.211938 331.007095 332.328667 338.160827 349.811076 356.038376 379.906136 407.106259 412.557705 463.593429 466.801170 482.451727 493.057955 512.081590 584.826360 656.166223 676.317466 688.819642 714.275988 740.233587 751.151573 770.779265 875.025215 877.221905 878.812794 885.513097 886.629631 897.278125 914.608376 918.389956 929.238830 933.169144 944.995369</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="69"
                            units="nonsi2:1e-40.esu2.cm2">12.711976 0.000000 2.083919 137.841901 112.062592 177.652048 7.517888 5.272788 54.082945 178.612559 109.681317 3.200787 196.471086 41.660027 163.006084 960.598305 187.710241 223.707185 259.464447 701.901660 285.837222 1287.267240 22.343987 250.561616 74.077245 4199.654640 321.163282 598.031471 1190.478620 3767.329691 176.380020 464.161787 55.265819 184.093192 995.141181 196.028278 640.863102 933.807899 570.969613 217.392657 114.166944 688.135093 808.876584 3612.210096 635.192883 886.190111 4179.083683 137.353416 1243.842640 731.705063 76.489345 3879.653703 14821.386682 13273.465498 13933.676508 1822.444518 1148.363372 3110.941114 2300.978658 615.401778 3119.259792 1831.865007 3029.630286 653.002167 980.055384 967.103500 517.517063 128.773452 288.335737</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="69"
                            units="nonsi2:km.mole-1">-0.156561 0.000000 0.012534 1.133783 1.003729 2.298353 0.138599 0.099274 1.112213 3.740604 2.784787 0.105311 6.854434 1.474418 6.345440 38.963955 7.891934 9.608789 11.638202 32.487083 13.715331 62.946313 1.106116 12.820365 3.895842 237.726548 18.513466 34.642572 72.590841 244.295054 11.920550 33.322930 4.023768 13.526003 74.467363 15.647785 51.919527 77.477021 47.561865 18.426644 10.010413 61.411342 77.025875 368.602989 65.685332 102.977476 488.979975 16.610068 153.723931 93.918964 11.212590 638.094356 2512.566191 2291.753578 2494.651274 338.143600 216.214583 601.035168 504.674346 135.315107 687.109556 406.599205 673.302063 146.865495 224.679715 222.627162 120.539696 30.120681 68.297723</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-49.135</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">41.904</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">0.001</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">-0.000</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">-0.012</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">0.152</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00152921</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">23.012661</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">15069.9867 21149.1807 30308.0393</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">46.443</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">37.511</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">115.984</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">199.937</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">56.118</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">57.896</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">97.552</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">103.514</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.65061"
                        y3="2.830902"
                        z3="1.745097"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="0.826573"
                        y3="-3.323417"
                        z3="-0.095925"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.172118"
                        y3="1.261675"
                        z3="-0.039447"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="0.881237"
                        y3="2.633654"
                        z3="-0.541189"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.180597"
                        y3="-3.744725"
                        z3="1.555668"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.506141"
                        y3="-0.918423"
                        z3="1.506175"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.559755"
                        y3="4.027997"
                        z3="0.23793"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-2.23153"
                        y3="-1.286155"
                        z3="-0.410708"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.802942"
                        y3="3.182036"
                        z3="-0.742103"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-2.493683"
                        y3="2.366731"
                        z3="0.073181"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.266892"
                        y3="-0.635467"
                        z3="0.176328"/>
                  <atom elementType="W"
                        id="a12"
                        x3="2.713953"
                        y3="-0.505352"
                        z3="-0.606747"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.989559"
                        y3="-2.841227"
                        z3="-0.260405"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.872016"
                        y3="-4.831638"
                        z3="-0.968713"/>
                  <atom elementType="As"
                        id="a15"
                        x3="-0.003515"
                        y3="-0.041147"
                        z3="1.594612"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.008272"
                        y3="3.215563"
                        z3="-0.793912"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-2.969342"
                        y3="0.555584"
                        z3="-0.153863"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.010026"
                        y3="-1.01774"
                        z3="0.522902"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.731407"
                        y3="-2.154352"
                        z3="-0.457406"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.71921"
                        y3="-0.933063"
                        z3="-2.036171"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.29595"
                        y3="-2.414848"
                        z3="-0.94122"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.267861"
                        y3="2.710053"
                        z3="-2.234867"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.583197"
                        y3="0.219772"
                        z3="3.114272"/>
                  <atom elementType="O"
                        id="a24"
                        x3="2.987988"
                        y3="-0.140563"
                        z3="-2.293769"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-0.376754"
                        y3="1.393948"
                        z3="0.64528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="AsMo4O19W"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">946.5102000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.4Mo.15O.W/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;2*+1;;;;;;;;;;;;;;;;+1/rAsMo4O19W/c6-1-17-4(11,12)20-2(7,8)21-5(13,14,18-1)24-25(15,16,19-1)23-3(9,10)22-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1WOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.6506,2.8309,1.7451;.8266,-3.3234,-.0959;2.1721,1.2617,-.0394;.8812,2.6337,-.5412;1.1806,-3.7447,1.5557;-1.5061,-.9184,1.5062;1.5598,4.028,.2379;-2.2315,-1.2862,-.4107;-3.8029,3.182,-.7421;-2.4937,2.3667,.0732;4.2669,-.6355,.1763;2.714,-.5054,-.6067;-.9896,-2.8412,-.2604;.872,-4.8316,-.9687;-.0035,-.0411,1.5946;-1.0083,3.2156,-.7939;-2.9693,.5556,-.1539;1.01,-1.0177,.5229;-3.7314,-2.1544,-.4574;-1.7192,-.9331,-2.0362;2.2959,-2.4148,-.9412;1.2679,2.7101,-2.2349;.5832,.2198,3.1143;2.988,-.1406,-2.2938;-.3768,1.3939,.6453;/R:/0/N:15,10,2,8,4,23,1,9,5,14,19,20,7,22,11,24,6,25,18,17,16,13,21,3,12/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-7.053 -7.031 -6.989 -6.906 -6.886 -6.852 -6.815 -6.785 -6.736 -6.599 -3.648 -3.323 -3.266 -3.157 -2.919 -2.763 -2.665 -2.369 -2.254 -2.047</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">0.00000000039847</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00025099018002</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00011600962940</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 42 74 33</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="75">-2.650610 2.830902 1.745097 2.172118 1.261675 -0.039447 1.180597 -3.744725 1.555668 -1.506141 -0.918423 1.506175 1.559755 4.027996 0.237930 -3.802942 3.182036 -0.742103 4.266892 -0.635467 0.176328 -0.989559 -2.841227 -0.260405 0.872016 -4.831638 -0.968713 -1.008272 3.215563 -0.793912 -2.969342 0.555584 -0.153863 1.010026 -1.017740 0.522902 -3.731407 -2.154352 -0.457406 -1.719210 -0.933063 -2.036171 2.295950 -2.414847 -0.941220 1.267861 2.710053 -2.234867 0.583197 0.219772 3.114272 2.987988 -0.140563 -2.293768 -0.376754 1.393948 0.645280 0.826573 -3.323417 -0.095925 0.881237 2.633654 -0.541189 -2.231530 -1.286155 -0.410708 -2.493683 2.366731 0.073181 2.713953 -0.505352 -0.606747 -0.003515 -0.041147 1.594612</array>
                  </list>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.650610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.830902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.745097</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194133E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.172118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.261675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.039447</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188933E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.180597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.744725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.555668</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194189E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">4</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.506141</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.918423</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.506175</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3191085E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">5</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.559755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">4.027996</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.237930</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194455E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">6</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.802942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.182036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.742103</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194060E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">7</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">4.266892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.635467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.176328</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193145E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.989559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.841227</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.260405</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189573E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.872016</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.831638</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.968713</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194088E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.008272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.215563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.793912</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190412E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.969342</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.555584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.153863</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189571E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.010026</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.017740</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.522902</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189603E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.731407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.154352</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.457406</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194635E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.719210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.933063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.036171</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194512E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.295950</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.414847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.941220</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189861E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.267861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.710053</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.234867</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194516E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.583197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.219772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.114272</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193200E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.987988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.140563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.293768</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193142E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.376754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.393948</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.645280</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189973E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.826573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.323417</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.095925</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240650E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.881237</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.633654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.541189</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240648E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.231530</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.286155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.410708</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240647E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.493683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.366731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.073181</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240651E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.713953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.505352</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.606747</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4361415E+07</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.003515</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.041147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.594612</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4276107E+05</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.035243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.751360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.436420</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2304439E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1851934E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1595035E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9395804E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5207897E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8037179E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2009295E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2740185E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7426512E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2713105E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3826538E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5643782E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1817244E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1043451E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1378103E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9626996E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1830214E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2545118E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7571647E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5260038E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.562816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.089679</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.321054</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1146490E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1526568E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8801689E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1247239E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1041851E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4694381E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1173595E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6889589E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3971780E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1186773E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1559274E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1944953E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3856787E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4113505E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6220677E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4724954E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1270776E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1620266E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6612632E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3718164E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.954442</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.095454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.280043</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2266791E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1340760E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4232969E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2958056E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1237319E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8104452E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2026113E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2704041E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7165426E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3298288E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3770402E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5514692E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1744289E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1020784E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1352314E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9663464E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1849293E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2567334E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7548422E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5225490E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.727392</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.404402</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.046969</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1512667E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5413540E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3927387E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3348829E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1633215E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6067501E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1516875E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1227036E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4877257E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3779921E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2244282E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2971689E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7274067E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5952640E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8524652E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6514615E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1509825E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2006046E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6982854E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4314815E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.599015</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.311816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.265369</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1133792E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7018038E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1937302E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6677015E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9576997E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4631293E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1157823E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6699789E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3951846E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1245896E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1534472E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1911121E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3766488E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4052873E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6142412E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4648203E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1255174E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1596880E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6598178E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3703233E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.558962</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.396893</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.504643</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1138606E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1547432E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6773329E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1239561E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6318666E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4709997E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1177499E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1523199E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8431056E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1292526E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9504588E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7234184E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2270404E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1891835E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4313023E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2211168E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4824185E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3672828E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4386332E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4583506E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.431833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.551495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.426547</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1157154E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2313728E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1072198E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2041108E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1939308E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4810969E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1202742E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1573787E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8479417E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1283063E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9718041E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7408659E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2309382E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1933037E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4398262E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2263326E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4835260E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3703846E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4395001E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4680878E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.698481</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.803155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.374692</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1438087E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1476806E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1200553E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1679043E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8434666E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5395613E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1348903E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1042743E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5041357E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6172404E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2032653E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2716402E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6837495E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5564573E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8048365E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5738299E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1389529E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1839993E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6913917E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4129671E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.825838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.077942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.577656</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9752284E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1650485E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4146396E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2808677E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1572669E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3651950E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9129874E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4324218E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3898812E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5184057E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1201919E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1490851E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2889318E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3315330E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5175240E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3523661E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9979579E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1230415E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6406138E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3530872E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.047959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.206191</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.036820</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3321977E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3228179E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3135092E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1796063E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7483857E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1388117E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3470291E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2232460E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1704178E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2254882E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3299194E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3128096E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1710979E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7887039E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1510852E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8983390E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1753366E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1656034E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5220260E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5123510E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.726164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.462927</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.543575</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1683527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4609699E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3989864E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2289835E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2949030E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4186587E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1046647E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9843537E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8448633E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2726485E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2171554E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3296460E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1124907E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6865599E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9628523E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4634753E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1046611E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1418180E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7130481E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4428345E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.247052</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.970206</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.082536</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8485112E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9572092E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5073155E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6336584E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5073041E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3353961E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8384902E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3362722E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3366287E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9170891E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1029427E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1220363E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1909364E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2753775E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4416925E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3134901E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9469581E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1134755E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6234598E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3310497E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.119906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.919432</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.655293</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1196736E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2037833E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1408349E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2264212E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1455352E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4506817E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1126704E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7007788E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4443656E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5553926E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1585584E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2044463E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4588796E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4355615E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6531507E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4588476E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1218331E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1566989E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6668622E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3766197E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.489818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.502122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.077792</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1574481E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1247434E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6765422E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4336809E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9540979E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3816902E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9542256E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8398826E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8288282E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2562716E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1954299E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2954372E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1000073E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6279162E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8921992E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4166978E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9901621E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1335007E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7037847E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4208380E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.283102</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.086103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.335667</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2064642E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3800004E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1357733E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5669857E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3503586E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5805919E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1451480E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1664326E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8560189E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1004272E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3038476E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4625473E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1586997E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9012487E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1215176E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6714750E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1282210E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1741203E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7416607E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5236856E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.129067</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.050648</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.182369</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1512992E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3297954E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3157486E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9070233E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2899844E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6065926E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1516481E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1228135E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4880268E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3803186E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2244460E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2972439E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7279789E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5954343E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8526732E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6514354E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1511288E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2008507E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6983147E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4310466E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.030717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.605290</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.546645</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1485070E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5629992E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4178281E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9300734E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3657013E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6034228E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1508557E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3090907E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1024636E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1510430E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1263325E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1018093E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2452320E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2695966E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5927163E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3106560E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7252093E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5764450E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4548493E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4283674E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.385707</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.995270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.097084</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3378402E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8987178E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1708772E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8449287E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2541457E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1414762E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3536905E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2241119E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1719684E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2104618E+01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3371663E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3206421E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1652418E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8066159E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1540392E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9135432E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1672764E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1584819E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5236431E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5461279E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.905365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.130374</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.230714</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4429216E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1180805E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6501587E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1054759E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5268354E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1846950E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4617374E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8065083E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2068726E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5178471E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4670263E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4723151E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5288880E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1157411E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2101883E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1481095E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5620972E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5742963E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5506542E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2634945E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.016511</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.549618</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.788444</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2262208E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5598243E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8382238E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2494343E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4941251E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7946950E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1986737E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2652006E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7282831E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2921423E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3736004E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5485270E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1749266E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1018033E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1349180E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9474714E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1821566E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2531441E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7545567E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5201412E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.548101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.895709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.285991</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1292206E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7416066E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4320939E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5692427E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1980858E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5253785E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1313446E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8858312E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4332055E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7159619E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1823951E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2334456E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5105049E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4824966E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7126923E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5435852E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1373067E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1785318E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6770054E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3958912E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.085790</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.672738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.448634</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2269451E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7617221E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6691438E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1697024E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3219755E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8251253E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2062813E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2745346E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7051711E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3465491E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3799603E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5536392E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1736789E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1022381E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1354133E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9834860E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1870320E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2591902E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7550075E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5258384E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.244621</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.381012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.124243</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2293075E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2860942E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1977314E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1897354E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2067574E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8046769E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2011692E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2725780E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7356796E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2275308E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3807730E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5603768E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1796038E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1036596E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1370310E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9625349E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1833586E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2548557E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7564678E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5249466E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.817918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.749480</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.005003</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9366512E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3087674E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2984063E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5601090E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5615828E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3761847E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9404618E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4269973E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3538685E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1010664E+00</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1181641E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1422820E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2411790E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3141634E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4942933E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3600865E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1046314E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1280682E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6355810E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3441478E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.473583</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.514556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.766531</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1296551E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4485997E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1399332E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4189764E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7822519E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4960346E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1240087E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8550995E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4614063E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5383173E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1780364E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2320642E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5402775E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4846605E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7154162E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5154991E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1328525E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1734540E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6774525E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3880236E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.556120</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.575847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.183271</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2400886E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1118244E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1047339E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5757114E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3876023E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8569946E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2142486E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3045739E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7457405E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2052878E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4091222E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6039958E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1948736E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1102082E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1444524E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1036239E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1905739E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2645458E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7629377E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5437463E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.577830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.615868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.968412</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2254864E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5735175E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7141165E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2590538E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5066694E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7917207E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1979302E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2631436E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7270683E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3334458E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3718014E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5456726E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1738712E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1013629E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1344160E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9431131E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1816092E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2523223E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7540981E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5193091E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.406629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.846512</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.373343</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4374309E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3681561E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3356410E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1344517E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6933071E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1820776E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4551940E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7821381E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2055287E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4937873E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4593884E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4635828E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4194382E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1138320E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2072052E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1455808E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5545700E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5647249E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5493685E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2625112E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.173385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.649606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.135188</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1607916E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1537654E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1214306E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1526557E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1387779E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3907691E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9769226E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8818612E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8384268E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2553111E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2016412E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3055901E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1039489E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6457575E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9137872E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4288229E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1008470E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1363638E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7066826E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4252213E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.597258</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.828505</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.531212</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1416912E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9154689E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2420481E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6253136E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6232807E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5340638E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1335159E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1012621E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4968874E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6121109E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1995813E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2656466E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6606534E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5455594E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7913769E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5657950E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1377930E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1820104E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6893801E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4106122E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.851624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.128919</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.562235</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2236744E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1300516E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2461258E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1063006E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7076588E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8258538E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2064635E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2672915E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6877076E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1712721E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3742865E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5421095E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1678230E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1002783E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1331788E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9790665E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1851288E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2552120E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7529598E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5288568E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.407367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.430792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.313279</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1431317E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6275290E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4930409E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1298332E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3658505E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5823673E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1455918E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1122058E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4634210E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9788854E-02</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2095117E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2734317E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6391992E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5529672E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8005302E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6189544E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1507085E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1995466E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6907512E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4106963E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.860461</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.308964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.520833</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2377963E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2803533E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2518737E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6383240E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1052760E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8733010E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2183252E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3059251E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7202076E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2932611E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4076160E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5969068E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1892908E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1088074E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1428691E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1052843E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1939024E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2687001E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7615881E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5429755E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.192433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.802865</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.362320</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2228340E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1232110E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8956594E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5895891E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6068551E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8233846E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2058461E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2653029E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6854557E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1658482E-01</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="energycomp">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Gb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3723948E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5389434E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1665486E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9977618E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1326055E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9751955E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1847908E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2547039E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7524286E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5277294E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="29">52 45 41 56 44 55 46 57 48 38 47 37 34 36 27 30 26 28 59 33 29 53 51 49 50 58 39 40 54</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="29">1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="29">10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="29">1.742236 1.740860 1.886239 1.743145 2.394316 1.923302 1.949473 1.933339 1.735397 1.993171 1.738925 2.127703 2.082272 1.742217 1.995829 2.000584 1.733660 1.740482 1.744583 1.918023 1.886281 2.398957 1.744063 2.107608 1.983121 1.747629 1.769057 1.649750 1.760692</array>
                     <array dataType="xsd:double" dictRef="a:length" size="29">1.742290 1.740918 1.886747 1.743179 2.395779 1.923843 1.950197 1.933909 1.735451 1.994372 1.738970 2.129356 2.083962 1.742371 1.996618 2.001375 1.733734 1.740532 1.744617 1.918550 1.886789 2.400517 1.744106 2.109081 1.984055 1.747642 1.769272 1.649756 1.760896</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="29">24 25 23 22 27 23 26 23 24 24 22 25 25 23 23 23 22 21 22 25 23 27 25 27 25 21 23 21 23</array>
                  </list>
               </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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O W O O As O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.7525 2.2340 -0.9738 2.1930 -0.7487 -0.9105 -0.7288 2.1600 -0.7402 2.2336 -0.8013 2.3654 -0.9472 -0.7385 1.9154 -0.9472 -0.9481 -1.0435 -0.7150 -0.7096 -0.9722 -0.7132 -0.8915 -0.7904 -1.0290</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="25">1.9742 1.9690 1.9343 1.9966 1.9751 1.9434 1.9767 2.0088 1.9715 1.9564 1.9651 2.1155 1.9367 1.9720 0.9031 1.9418 1.9365 1.9218 1.9785 1.9773 1.9413 1.9764 1.9682 1.9643 1.9246</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="25">4.7466 6.1211 5.0099 6.1304 4.7417 4.9351 4.7191 6.1474 4.7374 6.1258 4.8008 6.1238 4.9842 4.7351 1.6194 4.9768 4.9855 5.0889 4.7031 4.6997 5.0000 4.7043 4.8900 4.7911 5.0731</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="25">0.0317 3.6760 0.0296 3.6800 0.0320 0.0321 0.0330 3.6839 0.0313 3.6843 0.0355 3.3687 0.0263 0.0314 10.5622 0.0286 0.0261 0.0329 0.0334 0.0326 0.0308 0.0325 0.0334 0.0349 0.0313</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="25">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0267 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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O W O O As O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="25">-1.030991 3.102762 -1.112314 3.106306 -1.027518 -1.105453 -1.004799 3.114238 -1.022477 3.101907 -0.839402 2.427957 -1.227670 -1.021044 2.270235 -1.202673 -1.228540 -1.139484 -0.987018 -1.003489 -1.095742 -1.000470 -1.012896 -0.841404 -1.220020</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="25">-0.799768 2.320301 -0.868202 2.322924 -0.796383 -0.931261 -0.767663 2.353192 -0.798248 2.323655 -0.715689 1.927776 -0.972548 -0.801184 1.755731 -0.977703 -0.971074 -0.867122 -0.734291 -0.783439 -0.891273 -0.769124 -0.867677 -0.723750 -0.967182</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="25">-0.823776 2.424928 -0.980133 2.482259 -0.814747 -0.973978 -0.797626 2.436722 -0.794854 2.427977 -0.732242 2.035785 -1.056761 -0.798097 1.814191 -1.029998 -1.055261 -0.932884 -0.692420 -0.839021 -0.935284 -0.777396 -0.839694 -0.721957 -1.025732</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.70775223 -0.42781148 -0.19926536</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.77176382</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.06610854 21.47839047 5.09099109 -27.93409181 0.00440337 40.00020035</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-154.9442</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">203.4984</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-75.8110</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-170.0379</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-12.6316</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-209.9264</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:29  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:28:48  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">Jun10-2024 15:28:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:10  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:14  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun10-2024 15:29:30  Nodes: 1  Procs: 5</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">-6.65870412</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06206319</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.46402384</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.57827511</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.64552394</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.66731407</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.67638924</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.68440782</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.69272540</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.69477267</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.69855269</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70002686</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70136632</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70194093</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70229499</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70258440</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70279627</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70297264</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70315921</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70335772</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70370217</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70401390</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70439690</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70487929</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70536854</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70573994</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70616500</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70641862</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70666465</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70697194</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70721949</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70741027</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70761738</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70780965</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70792396</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70784793</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70794566</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70814275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70838445</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70838272</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70861821</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70879999</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70898552</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70903914</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70916414</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70934009</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70954931</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.70974391</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.71003794</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.71039524</scalar>
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                          dictRef="cc:potentialEnergy"
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